@MOLECULE 5ht3-1 24 27 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C1 0.0000 0.0000 0.0000 C.ar 1 UNK 0.1572 2 C2 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0891 3 C3 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0294 4 C4 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0593 5 C5 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0191 6 C6 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0910 7 C7 0.0000 0.0000 0.0000 C.2 1 UNK 0.2679 8 N1 0.0000 0.0000 0.0000 N.am 1 UNK -0.1972 9 C8 0.0000 0.0000 0.0000 C.3 1 UNK 0.1525 10 C9 0.0000 0.0000 0.0000 C.3 1 UNK 0.1604 11 N2 0.0000 0.0000 0.0000 N.4 1 UNK 0.3786 12 C10 0.0000 0.0000 0.0000 C.3 1 UNK 0.1387 13 C11 0.0000 0.0000 0.0000 C.3 1 UNK 0.0648 14 C12 0.0000 0.0000 0.0000 C.3 1 UNK 0.0378 15 C13 0.0000 0.0000 0.0000 C.3 1 UNK 0.0648 16 C14 0.0000 0.0000 0.0000 C.3 1 UNK 0.1387 17 O1 0.0000 0.0000 0.0000 O.2 1 UNK -0.2683 18 Cl1 0.0000 0.0000 0.0000 Cl 1 UNK -0.0822 19 N3 0.0000 0.0000 0.0000 N.am 1 UNK -0.2512 20 C15 0.0000 0.0000 0.0000 C.2 1 UNK 0.2740 21 O2 0.0000 0.0000 0.0000 O.2 1 UNK -0.2705 22 C16 0.0000 0.0000 0.0000 C.3 1 UNK 0.2900 23 O3 0.0000 0.0000 0.0000 O.3 1 UNK -0.4642 24 C17 0.0000 0.0000 0.0000 C.3 1 UNK 0.1202 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 am 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 9 14 1 16 14 15 1 17 15 16 1 18 11 16 1 19 7 17 2 20 4 18 1 21 2 19 1 22 19 20 am 23 20 21 2 24 20 22 1 25 22 23 1 26 1 23 1 27 19 24 1 @MOLECULE 5ht3-2 24 27 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C1 0.0000 0.0000 0.0000 C.ar 1 UNK 0.1387 2 C2 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0162 3 C3 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0102 4 C4 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0577 5 C5 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0190 6 C6 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0894 7 C7 0.0000 0.0000 0.0000 C.2 1 UNK 0.2677 8 N1 0.0000 0.0000 0.0000 N.am 1 UNK -0.2029 9 C8 0.0000 0.0000 0.0000 C.3 1 UNK 0.1071 10 C9 0.0000 0.0000 0.0000 C.3 1 UNK 0.0785 11 C10 0.0000 0.0000 0.0000 C.3 1 UNK 0.0888 12 N2 0.0000 0.0000 0.0000 N.4 1 UNK 0.3735 13 C11 0.0000 0.0000 0.0000 C.3 1 UNK 0.0888 14 C12 0.0000 0.0000 0.0000 C.3 1 UNK 0.0785 15 C13 0.0000 0.0000 0.0000 C.3 1 UNK 0.0627 16 C14 0.0000 0.0000 0.0000 C.3 1 UNK 0.0627 17 C15 0.0000 0.0000 0.0000 C.3 1 UNK 0.2016 18 O1 0.0000 0.0000 0.0000 O.2 1 UNK -0.2683 19 Cl1 0.0000 0.0000 0.0000 Cl 1 UNK -0.0823 20 C16 0.0000 0.0000 0.0000 C.3 1 UNK 0.0694 21 C17 0.0000 0.0000 0.0000 C.3 1 UNK 0.1374 22 O2 0.0000 0.0000 0.0000 O.3 1 UNK -0.4824 23 C18 0.0000 0.0000 0.0000 C.3 1 UNK 0.0439 24 C19 0.0000 0.0000 0.0000 C.3 1 UNK 0.0439 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 am 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 9 14 1 16 13 15 1 17 15 16 1 18 11 16 1 19 12 17 1 20 7 18 2 21 4 19 1 22 2 20 1 23 20 21 1 24 21 22 1 25 1 22 1 26 21 23 1 27 21 24 1 @MOLECULE 5ht3-3 20 22 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C1 0.0000 0.0000 0.0000 C.ar 1 UNK -0.0075 2 C2 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0499 3 N1 0.0000 0.0000 0.0000 N.am 1 UNK -0.2586 4 C3 0.0000 0.0000 0.0000 C.3 1 UNK 0.1021 5 C4 0.0000 0.0000 0.0000 C.3 1 UNK 0.0387 6 C5 0.0000 0.0000 0.0000 C.3 1 UNK 0.0061 7 C6 0.0000 0.0000 0.0000 C.3 1 UNK 0.0061 8 C7 0.0000 0.0000 0.0000 C.2 1 UNK 0.2297 9 C8 0.0000 0.0000 0.0000 C.3 1 UNK 0.0920 10 C9 0.0000 0.0000 0.0000 C.3 1 UNK 0.0570 11 C10 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0803 12 C11 0.0000 0.0000 0.0000 C.ar 1 UNK 0.1153 13 N2 0.0000 0.0000 0.0000 N.ar 1 UNK -0.2212 14 C12 0.0000 0.0000 0.0000 C.ar 1 UNK 0.1986 15 N3 0.0000 0.0000 0.0000 N.ar 1 UNK -0.2268 16 O1 0.0000 0.0000 0.0000 O.2 1 UNK -0.2745 17 C13 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0146 18 C14 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0013 19 C15 0.0000 0.0000 0.0000 C.ar 1 UNK -0.0002 20 C16 0.0000 0.0000 0.0000 C.ar 1 UNK -0.0030 @BOND 1 1 2 ar 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 1 7 5 7 1 8 3 8 am 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 8 16 2 18 2 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 1 20 ar @MOLECULE 5ht3-4 23 26 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C1 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0478 2 C2 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0398 3 N1 0.0000 0.0000 0.0000 N.ar 1 UNK -0.3285 4 C3 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0598 5 C4 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0196 6 C5 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0016 7 C6 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0001 8 C7 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0015 9 C8 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0172 10 C9 0.0000 0.0000 0.0000 C.3 1 UNK 0.1301 11 C10 0.0000 0.0000 0.0000 C.3 1 UNK 0.0444 12 C11 0.0000 0.0000 0.0000 C.3 1 UNK 0.0154 13 C12 0.0000 0.0000 0.0000 C.3 1 UNK 0.0767 14 C13 0.0000 0.0000 0.0000 C.2 1 UNK 0.1752 15 O1 0.0000 0.0000 0.0000 O.2 1 UNK -0.2913 16 C14 0.0000 0.0000 0.0000 C.3 1 UNK 0.1144 17 N2 0.0000 0.0000 0.0000 N.ar 1 UNK -0.3132 18 C15 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0977 19 C16 0.0000 0.0000 0.0000 C.ar 1 UNK 0.1188 20 N3 0.0000 0.0000 0.0000 N.ar 1 UNK -0.2293 21 C17 0.0000 0.0000 0.0000 C.ar 1 UNK 0.1208 22 C18 0.0000 0.0000 0.0000 C.3 1 UNK 0.0718 23 C19 0.0000 0.0000 0.0000 C.3 1 UNK 0.0097 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 4 9 ar 11 3 10 1 12 2 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 1 14 1 17 14 15 2 18 13 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 17 21 ar 25 21 22 1 26 13 23 1 @MOLECULE 5ht3-5 18 20 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C1 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0880 2 C2 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0556 3 S1 0.0000 0.0000 0.0000 S.2 1 UNK -0.0699 4 C3 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0942 5 N1 0.0000 0.0000 0.0000 N.ar 1 UNK -0.2423 6 C4 0.0000 0.0000 0.0000 C.3 1 UNK 0.0995 7 C5 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0808 8 C6 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0750 9 N2 0.0000 0.0000 0.0000 N.ar 1 UNK -0.2272 10 C7 0.0000 0.0000 0.0000 C.ar 1 UNK 0.1983 11 N3 0.0000 0.0000 0.0000 N.ar 1 UNK -0.2268 12 C8 0.0000 0.0000 0.0000 C.3 1 UNK 0.0534 13 C9 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0182 14 C10 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0015 15 C11 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0000 16 C12 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0000 17 C13 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0000 18 C14 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0015 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 4 6 1 7 6 7 1 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 7 11 ar 13 8 12 1 14 1 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 13 18 ar @MOLECULE 5ht3-6 25 28 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C1 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0417 2 C2 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0873 3 N1 0.0000 0.0000 0.0000 N.ar 1 UNK -0.1978 4 N2 0.0000 0.0000 0.0000 N.ar 1 UNK -0.1581 5 C3 0.0000 0.0000 0.0000 C.ar 1 UNK 0.1575 6 C4 0.0000 0.0000 0.0000 C.2 1 UNK 0.2842 7 N3 0.0000 0.0000 0.0000 N.am 1 UNK -0.2017 8 C5 0.0000 0.0000 0.0000 C.3 1 UNK 0.1071 9 C6 0.0000 0.0000 0.0000 C.3 1 UNK 0.0785 10 C7 0.0000 0.0000 0.0000 C.3 1 UNK 0.0886 11 N4 0.0000 0.0000 0.0000 N.4 1 UNK 0.3735 12 C8 0.0000 0.0000 0.0000 C.3 1 UNK 0.0886 13 C9 0.0000 0.0000 0.0000 C.3 1 UNK 0.0785 14 C10 0.0000 0.0000 0.0000 C.3 1 UNK 0.0570 15 C11 0.0000 0.0000 0.0000 C.3 1 UNK 0.0118 16 C12 0.0000 0.0000 0.0000 C.3 1 UNK 0.0570 17 C13 0.0000 0.0000 0.0000 C.3 1 UNK 0.2016 18 O1 0.0000 0.0000 0.0000 O.2 1 UNK -0.2666 19 C14 0.0000 0.0000 0.0000 C.2 1 UNK 0.2573 20 C15 0.0000 0.0000 0.0000 C.3 1 UNK 0.0998 21 O2 0.0000 0.0000 0.0000 O.2 1 UNK -0.2701 22 C16 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0193 23 C17 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0015 24 C18 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0001 25 C19 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0032 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 am 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 8 13 1 15 12 14 1 16 14 15 1 17 15 16 1 18 10 16 1 19 11 17 1 20 6 18 2 21 3 19 am 22 19 20 1 23 19 21 2 24 2 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 1 25 ar @MOLECULE 5ht3-7 24 28 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C1 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0557 2 C2 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0209 3 C3 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0666 4 C4 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0431 5 N1 0.0000 0.0000 0.0000 N.ar 1 UNK -0.3307 6 C5 0.0000 0.0000 0.0000 C.3 1 UNK 0.1061 7 C6 0.0000 0.0000 0.0000 C.3 1 UNK 0.0292 8 C7 0.0000 0.0000 0.0000 C.3 1 UNK 0.0298 9 C8 0.0000 0.0000 0.0000 C.ar 1 UNK -0.0063 10 C9 0.0000 0.0000 0.0000 C.ar 1 UNK -0.0028 11 C10 0.0000 0.0000 0.0000 C.ar 1 UNK -0.0002 12 C11 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0016 13 C12 0.0000 0.0000 0.0000 C.3 1 UNK 0.0654 14 C13 0.0000 0.0000 0.0000 C.3 1 UNK 0.1003 15 N2 0.0000 0.0000 0.0000 N.am 1 UNK -0.2699 16 C14 0.0000 0.0000 0.0000 C.2 1 UNK 0.2504 17 O1 0.0000 0.0000 0.0000 O.2 1 UNK -0.2699 18 C15 0.0000 0.0000 0.0000 C.3 1 UNK 0.1408 19 C16 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0943 20 C17 0.0000 0.0000 0.0000 C.ar 1 UNK 0.0763 21 N3 0.0000 0.0000 0.0000 N.ar 1 UNK -0.2271 22 C18 0.0000 0.0000 0.0000 C.ar 1 UNK 0.1983 23 N4 0.0000 0.0000 0.0000 N.ar 1 UNK -0.2255 24 C19 0.0000 0.0000 0.0000 C.3 1 UNK 0.0535 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 1 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 2 12 ar 15 4 13 1 16 13 14 1 17 14 15 1 18 15 16 am 19 3 16 1 20 16 17 2 21 15 18 1 22 18 19 1 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 23 ar 27 19 23 ar 28 20 24 1 @MOLECULE ace-1 30 30 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 N1 0.0000 0.0000 0.0000 N.4 1 UNK 0.4546 2 C1 0.0000 0.0000 0.0000 C.3 1 UNK 0.2437 3 C2 0.0000 0.0000 0.0000 C.3 1 UNK 0.0792 4 C3 0.0000 0.0000 0.0000 C.3 1 UNK 0.0331 5 C4 0.0000 0.0000 0.0000 C.ar 1 UNK -0.0220 6 C5 0.0000 0.0000 0.0000 C.ar 1 UNK -0.0043 7 C6 0.0000 0.0000 0.0000 C.ar 1 UNK -0.0003 8 C7 0.0000 0.0000 0.0000 C.ar 1 UNK -0.0000 9 C8 0.0000 0.0000 0.0000 C.ar 1 UNK -0.0003 10 C9 0.0000 0.0000 0.0000 C.ar 1 UNK -0.0043 11 C10 0.0000 0.0000 0.0000 C.2 1 UNK 0.3748 12 O1 0.0000 0.0000 0.0000 O.3 1 UNK -0.4445 13 C11 0.0000 0.0000 0.0000 C.3 1 UNK 0.2088 14 C12 0.0000 0.0000 0.0000 C.3 1 UNK 0.0513 15 O2 0.0000 0.0000 0.0000 O.2 1 UNK -0.2435 16 C13 0.0000 0.0000 0.0000 C.3 1 UNK 0.2234 17 C14 0.0000 0.0000 0.0000 C.2 1 UNK 0.3051 18 N2 0.0000 0.0000 0.0000 N.am 1 UNK -0.1576 19 O3 0.0000 0.0000 0.0000 O.3 1 UNK -0.2598 20 C15 0.0000 0.0000 0.0000 C.3 1 UNK 0.2032 21 C16 0.0000 0.0000 0.0000 C.3 1 UNK 0.1767 22 O4 0.0000 0.0000 0.0000 O.3 1 UNK -0.3510 23 C17 0.0000 0.0000 0.0000 C.3 1 UNK 0.1424 24 C18 0.0000 0.0000 0.0000 C.3 1 UNK 0.0346 25 C19 0.0000 0.0000 0.0000 C.3 1 UNK 0.1655 26 C20 0.0000 0.0000 0.0000 C.2 1 UNK 0.0730 27 O5 0.0000 0.0000 0.0000 O.co2 1 UNK -0.5473 28 O6 0.0000 0.0000 0.0000 O.co2 1 UNK -0.5473 29 O7 0.0000 0.0000 0.0000 O.2 1 UNK -0.2664 30 C21 0.0000 0.0000 0.0000 C.3 1 UNK 0.0792 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 5 10 ar 11 2 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 11 15 2 16 1 16 1 17 16 17 1 18 17 18 am 19 18 19 1 20 19 20 1 21 20 21 1 22 21 22 1 23 22 23 1 24 23 24 1 25 18 25 1 26 25 26 1 27 26 27 1 28 26 28 2 29 17 29 2 30 16 30 1 @MOLECULE ace-2 36 37 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 N1 0.0000 0.0000 0.0000 N.4 1 UNK 0.4551 2 C1 0.0000 0.0000 0.0000 C.3 1 UNK 0.2479 3 C2 0.0000 0.0000 0.0000 C.3 1 UNK 0.1009 4 C3 0.0000 0.0000 0.0000 C.ar 1 UNK -0.0156 5 C4 0.0000 0.0000 0.0000 C.ar 1 UNK -0.0040 6 C5 0.0000 0.0000 0.0000 C.ar 1 UNK -0.0003 7 C6 0.0000 0.0000 0.0000 C.ar 1 UNK -0.0000 8 C7 0.0000 0.0000 0.0000 C.ar 1 UNK -0.0003 9 C8 0.0000 0.0000 0.0000 C.ar 1 UNK -0.0040 10 C9 0.0000 0.0000 0.0000 C.2 1 UNK 0.3778 11 O1 0.0000 0.0000 0.0000 O.3 1 UNK -0.4040 12 C10 0.0000 0.0000 0.0000 C.3 1 UNK 0.4333 13 O2 0.0000 0.0000 0.0000 O.3 1 UNK -0.4081 14 C11 0.0000 0.0000 0.0000 C.2 1 UNK 0.3186 15 C12 0.0000 0.0000 0.0000 C.3 1 UNK 0.0897 16 C13 0.0000 0.0000 0.0000 C.3 1 UNK 0.0111 17 C14 0.0000 0.0000 0.0000 C.3 1 UNK 0.0111 18 C15 0.0000 0.0000 0.0000 C.3 1 UNK 0.0111 19 O3 0.0000 0.0000 0.0000 O.2 1 UNK -0.2500 20 O4 0.0000 0.0000 0.0000 O.2 1 UNK -0.2434 21 C16 0.0000 0.0000 0.0000 C.3 1 UNK 0.2270 22 C17 0.0000 0.0000 0.0000 C.3 1 UNK 0.0988 23 C18 0.0000 0.0000 0.0000 C.ar 1 UNK -0.0157 24 C19 0.0000 0.0000 0.0000 C.ar 1 UNK -0.0040 25 C20 0.0000 0.0000 0.0000 C.ar 1 UNK -0.0003 26 C21 0.0000 0.0000 0.0000 C.ar 1 UNK -0.0000 27 C22 0.0000 0.0000 0.0000 C.ar 1 UNK -0.0003 28 C23 0.0000 0.0000 0.0000 C.ar 1 UNK -0.0040 29 C24 0.0000 0.0000 0.0000 C.2 1 UNK 0.2988 30 N2 0.0000 0.0000 0.0000 N.am 1 UNK -0.2001 31 C25 0.0000 0.0000 0.0000 C.3 1 UNK 0.1212 32 C26 0.0000 0.0000 0.0000 C.3 1 UNK 0.0651 33 C27 0.0000 0.0000 0.0000 C.2 1 UNK 0.0521 34 O5 0.0000 0.0000 0.0000 O.co2 1 UNK -0.5491 35 O6 0.0000 0.0000 0.0000 O.co2 1 UNK -0.5491 36 O7 0.0000 0.0000 0.0000 O.2 1 UNK -0.2669 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 4 9 ar 10 2 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 15 17 1 18 15 18 1 19 14 19 2 20 10 20 2 21 1 21 1 22 21 22 1 23 22 23 1 24 23 24 ar 25 24 25 ar 26 25 26 ar 27 26 27 ar 28 27 28 ar 29 23 28 ar 30 21 29 1 31 29 30 am 32 30 31 1 33 31 32 1 34 32 33 1 35 33 34 1 36 33 35 2 37 29 36 2 @MOLECULE ace-3 30 32 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 N 0.0000 0.0000 0.0000 N.am 2 UNK -0.2731 2 CA 0.0000 0.0000 0.0000 C.3 2 UNK 0.1119 3 C 0.0000 0.0000 0.0000 C.3 2 UNK 0.0272 4 C 0.0000 0.0000 0.0000 C.3 2 UNK 0.0203 5 C 0.0000 0.0000 0.0000 C.3 2 UNK 0.0758 6 C 0.0000 0.0000 0.0000 C.3 2 UNK 0.0198 7 C 0.0000 0.0000 0.0000 C.3 2 UNK 0.0018 8 C 0.0000 0.0000 0.0000 C.3 2 UNK 0.0018 9 C 0.0000 0.0000 0.0000 C.2 2 UNK 0.0684 10 O 0.0000 0.0000 0.0000 O.co2 2 UNK -0.5475 11 OXT 0.0000 0.0000 0.0000 O.co2 2 UNK -0.5475 12 C 0.0000 0.0000 0.0000 C.2 1 ALA 0.2829 13 CA 0.0000 0.0000 0.0000 C.3 1 ALA 0.2213 14 N 0.0000 0.0000 0.0000 N.4 1 ALA 0.4545 15 C 0.0000 0.0000 0.0000 C.3 0 UNK 0.2437 16 C 0.0000 0.0000 0.0000 C.3 0 UNK 0.0792 17 C 0.0000 0.0000 0.0000 C.3 0 UNK 0.0331 18 C 0.0000 0.0000 0.0000 C.ar 0 UNK -0.0220 19 C 0.0000 0.0000 0.0000 C.ar 0 UNK -0.0043 20 C 0.0000 0.0000 0.0000 C.ar 0 UNK -0.0003 21 C 0.0000 0.0000 0.0000 C.ar 0 UNK -0.0000 22 C 0.0000 0.0000 0.0000 C.ar 0 UNK -0.0003 23 C 0.0000 0.0000 0.0000 C.ar 0 UNK -0.0043 24 C 0.0000 0.0000 0.0000 C.2 0 UNK 0.3748 25 O 0.0000 0.0000 0.0000 O.3 0 UNK -0.4445 26 C 0.0000 0.0000 0.0000 C.3 0 UNK 0.2088 27 C 0.0000 0.0000 0.0000 C.3 0 UNK 0.0513 28 O 0.0000 0.0000 0.0000 O.2 0 UNK -0.2435 29 CB 0.0000 0.0000 0.0000 C.3 1 ALA 0.0791 30 O 0.0000 0.0000 0.0000 O.2 1 ALA -0.2685 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 4 8 1 10 2 9 1 11 9 10 1 12 9 11 2 13 1 12 am 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 18 23 ar 26 15 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 24 28 2 31 13 29 1 32 12 30 2 @MOLECULE ace-4 38 40 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 N1 0.0000 0.0000 0.0000 N.am 1 UNK -0.2683 2 C1 0.0000 0.0000 0.0000 C.3 1 UNK 0.1748 3 C2 0.0000 0.0000 0.0000 C.3 1 UNK 0.0330 4 C3 0.0000 0.0000 0.0000 C.3 1 UNK 0.0205 5 C4 0.0000 0.0000 0.0000 C.3 1 UNK 0.0760 6 C5 0.0000 0.0000 0.0000 C.3 1 UNK 0.0198 7 C6 0.0000 0.0000 0.0000 C.3 1 UNK 0.0018 8 C7 0.0000 0.0000 0.0000 C.3 1 UNK 0.0018 9 C8 0.0000 0.0000 0.0000 C.2 1 UNK 0.3352 10 O1 0.0000 0.0000 0.0000 O.3 1 UNK -0.4474 11 C9 0.0000 0.0000 0.0000 C.3 1 UNK 0.2085 12 C10 0.0000 0.0000 0.0000 C.3 1 UNK 0.0474 13 C11 0.0000 0.0000 0.0000 C.3 1 UNK 0.0038 14 C12 0.0000 0.0000 0.0000 C.3 1 UNK 0.0001 15 C13 0.0000 0.0000 0.0000 C.3 1 UNK 0.0000 16 C14 0.0000 0.0000 0.0000 C.3 1 UNK 0.0000 17 C15 0.0000 0.0000 0.0000 C.3 1 UNK 0.0000 18 C16 0.0000 0.0000 0.0000 C.3 1 UNK 0.0000 19 O2 0.0000 0.0000 0.0000 O.2 1 UNK -0.2483 20 C17 0.0000 0.0000 0.0000 C.2 1 UNK 0.2830 21 C18 0.0000 0.0000 0.0000 C.3 1 UNK 0.2213 22 N2 0.0000 0.0000 0.0000 N.4 1 UNK 0.4545 23 C19 0.0000 0.0000 0.0000 C.3 1 UNK 0.2437 24 C20 0.0000 0.0000 0.0000 C.3 1 UNK 0.0792 25 C21 0.0000 0.0000 0.0000 C.3 1 UNK 0.0331 26 C22 0.0000 0.0000 0.0000 C.ar 1 UNK -0.0220 27 C23 0.0000 0.0000 0.0000 C.ar 1 UNK -0.0043 28 C24 0.0000 0.0000 0.0000 C.ar 1 UNK -0.0003 29 C25 0.0000 0.0000 0.0000 C.ar 1 UNK -0.0000 30 C26 0.0000 0.0000 0.0000 C.ar 1 UNK -0.0003 31 C27 0.0000 0.0000 0.0000 C.ar 1 UNK -0.0043 32 C28 0.0000 0.0000 0.0000 C.2 1 UNK 0.3748 33 O3 0.0000 0.0000 0.0000 O.3 1 UNK -0.4445 34 C29 0.0000 0.0000 0.0000 C.3 1 UNK 0.2088 35 C30 0.0000 0.0000 0.0000 C.3 1 UNK 0.0513 36 O4 0.0000 0.0000 0.0000 O.2 1 UNK -0.2435 37 C31 0.0000 0.0000 0.0000 C.3 1 UNK 0.0791 38 O5 0.0000 0.0000 0.0000 O.2 1 UNK -0.2685 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 4 8 1 10 2 9 1 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 9 19 2 21 1 20 am 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 24 25 1 27 25 26 1 28 26 27 ar 29 27 28 ar 30 28 29 ar 31 29 30 ar 32 30 31 ar 33 26 31 ar 34 23 32 1 35 32 33 1 36 33 34 1 37 34 35 1 38 32 36 2 39 21 37 1 40 20 38 2 @MOLECULE Ampicillin.mol 24 26 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 CA 0.9741 0.2284 0.0000 C.3 2 UNK 0.1996 2 C 0.9741 -0.5966 0.0000 C.2 2 UNK 0.2491 3 N 1.7991 -0.5966 0.0000 N.am 3 UNK -0.2594 4 C 1.7991 0.2284 0.0000 C.3 2 UNK 0.1529 5 CA 2.5837 -0.8515 0.0000 C.3 3 UNK 0.1888 6 C 3.0686 -0.1841 0.0000 C.3 3 UNK 0.0681 7 S 2.5837 0.4833 0.0000 S.3 0 UNK -0.1184 8 C 2.9962 -1.5660 0.0000 C.2 3 UNK 0.3833 9 O 2.2817 -1.9785 0.0000 O.co2 3 UNK -0.2438 10 OXT 3.7931 -1.7795 0.0000 O.co2 3 UNK -0.2438 11 C 3.6520 0.3993 0.0000 C.3 0 UNK 0.0131 12 C 3.7831 -0.5966 0.0000 C.3 0 UNK 0.0131 13 N 0.3907 0.8118 0.0000 N.am 2 UNK -0.1937 14 C -0.8191 0.5982 0.0000 C.2 1 UNK 0.2635 15 O -0.8191 -0.2268 0.0000 O.2 1 UNK -0.2714 16 CA -1.4024 1.1816 0.0000 C.3 1 UNK 0.1915 17 O 0.3907 -1.1800 0.0000 O.2 2 UNK -0.2729 18 C -2.1993 0.9681 0.0000 C.ar 1 UNK 0.0038 19 C -2.7827 1.5514 0.0000 C.ar 0 UNK -0.0024 20 C -3.5796 1.3379 0.0000 C.ar 0 UNK -0.0003 21 C -3.7931 0.5410 0.0000 C.ar 0 UNK -0.0000 22 C -3.2097 -0.0423 0.0000 C.ar 1 UNK -0.0003 23 C -2.4128 0.1712 0.0000 C.ar 1 UNK -0.0024 24 N -1.1889 1.9785 0.0000 N.3 1 UNK -0.1182 @BOND 1 1 2 1 2 2 3 am 3 3 4 1 4 4 1 1 5 3 5 1 6 5 6 1 7 6 7 1 8 7 4 1 9 5 8 1 10 8 9 2 11 8 10 1 12 6 11 1 13 6 12 1 14 1 13 1 15 13 14 am 16 14 15 2 17 14 16 1 18 2 17 2 19 16 18 1 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 18 ar 26 16 24 1 @MOLECULE benzene.mol 6 6 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C1 -0.7145 0.4125 0.0000 C.ar 1 UNK 0.0000 2 C2 -0.7145 -0.4125 0.0000 C.ar 1 UNK 0.0000 3 C3 0.0000 -0.8250 0.0000 C.ar 1 UNK 0.0000 4 C4 0.7145 -0.4125 0.0000 C.ar 1 UNK 0.0000 5 C5 0.7145 0.4125 0.0000 C.ar 1 UNK 0.0000 6 C6 0.0000 0.8250 0.0000 C.ar 1 UNK 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 1 ar @MOLECULE beta_carotene.mol 40 41 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C1 -8.1936 -0.3856 0.0000 C.3 1 UNK 0.0044 2 C2 -8.1936 -1.2106 0.0000 C.3 1 UNK 0.0047 3 C3 -7.4791 -1.6231 0.0000 C.3 1 UNK 0.0217 4 C4 -6.7646 -1.2106 0.0000 C.2 1 UNK -0.0479 5 C5 -6.7646 -0.3856 0.0000 C.2 1 UNK -0.0307 6 C6 -7.4791 0.0269 0.0000 C.3 1 UNK 0.0183 7 C7 -8.0076 0.6567 0.0000 C.3 1 UNK 0.0043 8 C8 -6.9506 0.6567 0.0000 C.3 1 UNK 0.0043 9 C9 -6.0526 -1.6217 0.0000 C.3 1 UNK 0.0260 10 C10 -6.0526 0.0255 0.0000 C.2 1 UNK -0.0052 11 C11 -5.3405 -0.3856 0.0000 C.2 1 UNK -0.0046 12 C12 -4.6284 0.0255 0.0000 C.2 1 UNK -0.0219 13 C13 -4.6284 0.8477 0.0000 C.3 1 UNK 0.0310 14 C14 -3.9164 -0.3856 0.0000 C.2 1 UNK -0.0043 15 C15 -3.2043 0.0255 0.0000 C.2 1 UNK -0.0006 16 C16 -2.4922 -0.3856 0.0000 C.2 1 UNK -0.0043 17 C17 -1.7802 0.0255 0.0000 C.2 1 UNK -0.0218 18 C18 -1.7802 0.8477 0.0000 C.3 1 UNK 0.0310 19 C19 -1.0681 -0.3856 0.0000 C.2 1 UNK -0.0043 20 C20 -0.3560 0.0255 0.0000 C.2 1 UNK -0.0003 21 C21 0.3560 -0.3856 0.0000 C.2 1 UNK -0.0003 22 C22 1.0681 0.0255 0.0000 C.2 1 UNK -0.0043 23 C23 1.7802 -0.3856 0.0000 C.2 1 UNK -0.0218 24 C24 1.7802 -1.2079 0.0000 C.3 1 UNK 0.0310 25 C25 2.4922 0.0255 0.0000 C.2 1 UNK -0.0043 26 C26 3.2043 -0.3856 0.0000 C.2 1 UNK -0.0006 27 C27 3.9164 0.0255 0.0000 C.2 1 UNK -0.0043 28 C28 4.6284 -0.3856 0.0000 C.2 1 UNK -0.0219 29 C29 4.6284 -1.2078 0.0000 C.3 1 UNK 0.0310 30 C30 5.3405 0.0255 0.0000 C.2 1 UNK -0.0046 31 C31 6.0526 -0.3856 0.0000 C.2 1 UNK -0.0052 32 C32 6.7646 0.0255 0.0000 C.2 1 UNK -0.0307 33 C33 7.4791 -0.3870 0.0000 C.2 1 UNK -0.0479 34 C34 8.1936 0.0255 0.0000 C.3 1 UNK 0.0217 35 C35 8.1936 0.8505 0.0000 C.3 1 UNK 0.0047 36 C36 7.4791 1.2630 0.0000 C.3 1 UNK 0.0044 37 C37 6.7646 0.8505 0.0000 C.3 1 UNK 0.0183 38 C38 7.4791 -1.2092 0.0000 C.3 1 UNK 0.0260 39 C39 6.4834 1.6231 0.0000 C.3 1 UNK 0.0043 40 C40 5.9549 0.7077 0.0000 C.3 1 UNK 0.0043 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 5 6 1 6 6 1 1 7 6 7 1 8 6 8 1 9 4 9 1 10 5 10 1 11 10 11 2 12 11 12 1 13 12 13 1 14 12 14 2 15 14 15 1 16 15 16 2 17 16 17 1 18 17 18 1 19 17 19 2 20 19 20 1 21 20 21 2 22 21 22 1 23 22 23 2 24 23 24 1 25 23 25 1 26 25 26 2 27 26 27 1 28 27 28 2 29 28 29 1 30 28 30 1 31 30 31 2 32 31 32 1 33 32 33 2 34 33 34 1 35 34 35 1 36 35 36 1 37 36 37 1 38 37 32 1 39 33 38 1 40 37 39 1 41 37 40 1 @MOLECULE blebbistatin.mol 22 25 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C1 -2.1415 1.1166 0.0000 C.ar 1 UNK -0.0217 2 C2 -2.1415 0.2916 0.0000 C.ar 1 UNK -0.0029 3 C3 -1.4271 -0.1209 0.0000 C.ar 1 UNK 0.0159 4 C4 -0.7126 0.2916 0.0000 C.ar 1 UNK 0.0700 5 C5 -0.7126 1.1166 0.0000 C.ar 1 UNK 0.0518 6 C6 -1.4271 1.5291 0.0000 C.ar 1 UNK -0.0000 7 N1 0.0019 -0.1209 0.0000 N.pl3 1 UNK -0.2161 8 C7 0.7163 0.2916 0.0000 C.3 1 UNK 0.2024 9 C8 0.7163 1.1166 0.0000 C.3 1 UNK 0.2179 10 C9 0.0019 1.5291 0.0000 C.2 1 UNK 0.2049 11 N2 1.5010 0.0366 0.0000 N.pl3 1 UNK -0.2898 12 C10 1.9859 0.7041 0.0000 C.3 1 UNK 0.0955 13 C11 1.5010 1.3715 0.0000 C.3 1 UNK 0.0630 14 C12 1.7145 -0.7603 0.0000 C.ar 1 UNK 0.0490 15 C13 1.1311 -1.3436 0.0000 C.ar 1 UNK 0.0146 16 C14 1.3447 -2.1405 0.0000 C.ar 1 UNK 0.0013 17 C15 2.1415 -2.3541 0.0000 C.ar 1 UNK 0.0001 18 C16 2.7249 -1.7707 0.0000 C.ar 1 UNK 0.0013 19 C17 2.5114 -0.9738 0.0000 C.ar 1 UNK 0.0146 20 C18 -2.7249 1.6999 0.0000 C.3 1 UNK 0.0310 21 O1 0.0019 2.3541 0.0000 O.2 1 UNK -0.2886 22 O2 0.7163 1.9416 0.0000 O.3 1 UNK -0.2141 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 1 ar 7 4 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 5 1 12 8 11 1 13 11 12 1 14 12 13 1 15 13 9 1 16 11 14 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 14 ar 23 1 20 1 24 10 21 2 25 9 22 1 @MOLECULE caffeine.mol 14 15 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 N1 -0.9920 0.4125 0.0000 N.ar 1 UNK -0.2454 2 C1 -0.9920 -0.4125 0.0000 C.ar 1 UNK 0.3350 3 N2 -0.2775 -0.8250 0.0000 N.ar 1 UNK -0.2628 4 C2 0.4369 -0.4125 0.0000 C.ar 1 UNK 0.1696 5 C3 0.4369 0.4125 0.0000 C.ar 1 UNK 0.1528 6 C4 -0.2775 0.8250 0.0000 C.ar 1 UNK 0.2832 7 N3 1.2216 -0.6674 0.0000 N.ar 1 UNK -0.2063 8 C5 1.7065 0.0000 0.0000 C.ar 1 UNK 0.1802 9 N4 1.2216 0.6674 0.0000 N.ar 1 UNK -0.3021 10 C6 1.4351 1.4643 0.0000 C.3 1 UNK 0.1322 11 O1 -0.2775 1.6500 0.0000 O.2 1 UNK -0.2652 12 O2 -1.7065 -0.8250 0.0000 O.2 1 UNK -0.2461 13 C7 -1.7065 0.8250 0.0000 C.3 1 UNK 0.1383 14 C8 -0.2775 -1.6500 0.0000 C.3 1 UNK 0.1366 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 1 ar 7 4 7 ar 8 7 8 ar 9 8 9 ar 10 9 5 ar 11 9 10 1 12 6 11 2 13 2 12 2 14 1 13 1 15 3 14 1 @MOLECULE Ciprofloxacin.mol 24 27 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C1 -1.0961 0.1349 0.0000 C.ar 1 UNK 0.0772 2 C2 -1.0961 -0.6901 0.0000 C.ar 1 UNK 0.1535 3 C3 -0.3816 -1.1026 0.0000 C.ar 1 UNK 0.0355 4 C4 0.3329 -0.6901 0.0000 C.ar 1 UNK 0.0573 5 C5 0.3329 0.1349 0.0000 C.ar 1 UNK 0.0643 6 C6 -0.3816 0.5474 0.0000 C.ar 1 UNK 0.0341 7 C7 1.0474 -1.1026 0.0000 C.ar 1 UNK 0.2049 8 C8 1.7618 -0.6901 0.0000 C.ar 1 UNK 0.1357 9 C9 1.7618 0.1349 0.0000 C.ar 1 UNK 0.0857 10 N1 1.0474 0.5474 0.0000 N.ar 1 UNK -0.3276 11 C10 2.3452 -1.2735 0.0000 C.2 1 UNK 0.3923 12 O1 2.3452 -2.0985 0.0000 O.co2 1 UNK -0.2404 13 O2 3.0597 -0.8610 0.0000 O.co2 1 UNK -0.2404 14 O3 1.0474 -1.9276 0.0000 O.2 1 UNK -0.2862 15 F1 -1.8105 -1.1026 0.0000 F 1 UNK -0.2029 16 N2 -1.6794 0.7182 0.0000 N.pl3 1 UNK -0.3028 17 C11 -1.4659 1.5151 0.0000 C.3 1 UNK 0.1097 18 C12 -2.0493 2.0985 0.0000 C.3 1 UNK 0.1101 19 N3 -2.8461 1.8850 0.0000 N.3 1 UNK -0.2144 20 C13 -3.0597 1.0881 0.0000 C.3 1 UNK 0.1101 21 C14 -2.4763 0.5047 0.0000 C.3 1 UNK 0.1097 22 C15 1.0474 1.3724 0.0000 C.3 1 UNK 0.0856 23 C16 1.4599 2.0868 0.0000 C.3 1 UNK 0.0245 24 C17 0.6349 2.0868 0.0000 C.3 1 UNK 0.0245 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 1 ar 7 4 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 5 ar 12 8 11 1 13 11 12 2 14 11 13 1 15 7 14 2 16 2 15 1 17 1 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 16 1 24 10 22 1 25 22 23 1 26 23 24 1 27 24 22 1 @MOLECULE Cyclosporin.mol 85 84 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C1 4.9034 -0.8818 0.0000 C.2 1 UNK 0.2463 2 O1 5.7284 -0.8818 0.0000 O.2 1 UNK -0.2730 3 C2 4.3200 -0.2985 0.0000 C.3 1 UNK 0.1794 4 N1 4.3200 0.5265 0.0000 N.am 1 UNK -0.2681 5 C3 5.1169 0.7401 0.0000 C.3 1 UNK 0.1154 6 C4 3.6055 0.9390 0.0000 C.2 1 UNK 0.2459 7 O2 3.6055 1.7640 0.0000 O.2 1 UNK -0.2730 8 C5 2.8911 0.5265 0.0000 C.3 1 UNK 0.1713 9 N2 2.3077 1.1099 0.0000 N.am 1 UNK -0.1964 10 C6 1.5932 0.6974 0.0000 C.2 1 UNK 0.2598 11 O3 1.5932 -0.1276 0.0000 O.2 1 UNK -0.2715 12 C7 0.8788 1.1099 0.0000 C.3 1 UNK 0.1536 13 C8 0.8788 1.9349 0.0000 C.3 1 UNK 0.0296 14 C9 1.6756 2.1484 0.0000 C.3 1 UNK 0.0065 15 C10 1.6756 2.9734 0.0000 C.3 1 UNK 0.0258 16 C11 0.9612 3.3859 0.0000 C.2 1 UNK -0.0307 17 C12 0.9612 4.2109 0.0000 C.2 1 UNK -0.0304 18 C13 0.3778 4.7943 0.0000 C.3 1 UNK 0.0303 19 C14 2.4725 1.9349 0.0000 C.3 1 UNK 0.0004 20 N3 0.1643 0.6974 0.0000 N.am 1 UNK -0.2698 21 C15 -0.4191 1.2808 0.0000 C.2 1 UNK 0.2441 22 O4 -0.4191 2.1058 0.0000 O.2 1 UNK -0.2731 23 C16 -1.2160 1.0672 0.0000 C.3 1 UNK 0.1520 24 N4 -1.9304 1.4797 0.0000 N.am 1 UNK -0.2699 25 C17 -2.6449 1.0672 0.0000 C.2 1 UNK 0.2441 26 C18 -3.2283 1.6506 0.0000 C.3 1 UNK 0.1520 27 C19 -3.2283 2.4756 0.0000 C.3 1 UNK 0.0292 28 N5 -3.9427 1.2381 0.0000 N.am 1 UNK -0.2699 29 C20 -3.9427 0.4131 0.0000 C.2 1 UNK 0.2441 30 O5 -3.3594 -0.1703 0.0000 O.2 1 UNK -0.2731 31 C21 -4.5261 -0.1703 0.0000 C.3 1 UNK 0.1520 32 N6 -4.5261 -0.9953 0.0000 N.am 1 UNK -0.2698 33 C22 -3.9427 -1.5786 0.0000 C.2 1 UNK 0.2459 34 O6 -3.1459 -1.3651 0.0000 O.2 1 UNK -0.2730 35 C23 -3.9427 -2.4036 0.0000 C.3 1 UNK 0.1713 36 N7 -3.3594 -2.9870 0.0000 N.am 1 UNK -0.1964 37 C24 -2.5625 -2.7735 0.0000 C.2 1 UNK 0.2616 38 O7 -2.3490 -1.9766 0.0000 O.2 1 UNK -0.2715 39 C25 -1.9791 -3.3568 0.0000 C.3 1 UNK 0.1728 40 N8 -1.1541 -3.3568 0.0000 N.am 1 UNK -0.1964 41 C26 -0.5708 -3.9402 0.0000 C.2 1 UNK 0.2598 42 O8 -0.7843 -4.7371 0.0000 O.2 1 UNK -0.2715 43 C27 0.0126 -3.3568 0.0000 C.3 1 UNK 0.1535 44 N9 0.8095 -3.5703 0.0000 N.am 1 UNK -0.2698 45 C28 1.3929 -2.9870 0.0000 C.2 1 UNK 0.2459 46 C29 2.1897 -3.2005 0.0000 C.3 1 UNK 0.1712 47 N10 2.7731 -2.6172 0.0000 N.am 1 UNK -0.1964 48 C30 3.5700 -2.8307 0.0000 C.2 1 UNK 0.2598 49 N11 4.6085 -2.0338 0.0000 N.am 1 UNK -0.2698 50 C31 2.8911 -0.2985 0.0000 C.3 1 UNK 0.0310 51 C32 2.4786 -1.0129 0.0000 C.3 1 UNK 0.0023 52 C33 0.1643 -0.1276 0.0000 C.3 1 UNK 0.1153 53 C34 -1.2160 0.2422 0.0000 C.3 1 UNK 0.0271 54 C35 -1.9304 -0.1703 0.0000 C.3 1 UNK 0.0022 55 C36 -0.8035 -0.4722 0.0000 C.3 1 UNK 0.0022 56 C37 -1.9304 2.3047 0.0000 C.3 1 UNK 0.1153 57 O9 -2.6449 0.2422 0.0000 O.2 1 UNK -0.2731 58 C38 -3.8116 3.0590 0.0000 C.3 1 UNK 0.0021 59 C39 -4.5261 2.6465 0.0000 C.3 1 UNK 0.0001 60 C40 -4.2241 3.7734 0.0000 C.3 1 UNK 0.0001 61 C41 -4.7396 1.4516 0.0000 C.3 1 UNK 0.1153 62 C42 -5.3230 0.0433 0.0000 C.3 1 UNK 0.0292 63 C43 -6.1199 -0.1703 0.0000 C.3 1 UNK 0.0021 64 C44 -6.7032 0.4131 0.0000 C.3 1 UNK 0.0001 65 C45 -6.5324 -0.8847 0.0000 C.3 1 UNK 0.0001 66 C46 -5.1095 -1.5786 0.0000 C.3 1 UNK 0.1153 67 C47 -4.6572 -2.8161 0.0000 C.3 1 UNK 0.0333 68 C48 -2.1926 -4.1537 0.0000 C.3 1 UNK 0.0334 69 C49 0.0126 -2.5318 0.0000 C.3 1 UNK 0.0293 70 C50 0.7271 -2.1193 0.0000 C.3 1 UNK 0.0021 71 C51 0.7271 -1.2943 0.0000 C.3 1 UNK 0.0001 72 C52 1.5240 -1.9058 0.0000 C.3 1 UNK 0.0001 73 C53 0.8095 -4.3953 0.0000 C.3 1 UNK 0.1153 74 O10 1.6064 -2.1901 0.0000 O.2 1 UNK -0.2730 75 C54 2.4033 -3.9974 0.0000 C.3 1 UNK 0.0289 76 C55 2.1897 -4.7943 0.0000 C.3 1 UNK 0.0023 77 C56 3.2002 -4.2109 0.0000 C.3 1 UNK 0.0023 78 O11 3.9825 -3.5451 0.0000 O.2 1 UNK -0.2715 79 C57 4.1960 -1.3193 0.0000 C.3 1 UNK 0.1153 80 C58 4.6085 -2.8588 0.0000 C.3 1 UNK 0.1535 81 C59 5.1919 -3.4422 0.0000 C.3 1 UNK 0.0293 82 C60 5.9888 -3.2286 0.0000 C.3 1 UNK 0.0021 83 C61 5.9888 -2.4036 0.0000 C.3 1 UNK 0.0001 84 C62 6.7032 -3.6411 0.0000 C.3 1 UNK 0.0001 85 C63 4.5077 0.4589 0.0000 C.3 1 UNK 0.0000 @BOND 1 1 2 2 2 1 3 1 3 3 4 1 4 4 5 1 5 4 6 am 6 6 7 2 7 6 8 1 8 8 9 1 9 9 10 am 10 10 11 2 11 10 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 16 17 2 17 17 18 1 18 14 19 1 19 12 20 1 20 20 21 am 21 21 22 2 22 21 23 1 23 23 24 1 24 24 25 am 25 25 26 1 26 26 27 1 27 26 28 1 28 28 29 am 29 29 30 2 30 29 31 1 31 31 32 1 32 32 33 am 33 33 34 2 34 33 35 1 35 35 36 1 36 36 37 am 37 37 38 2 38 37 39 1 39 39 40 1 40 40 41 am 41 41 42 2 42 41 43 1 43 43 44 1 44 44 45 am 45 45 46 1 46 46 47 1 47 47 48 am 48 49 1 am 49 8 50 1 50 50 51 1 51 20 52 1 52 23 53 1 53 53 54 1 54 53 55 1 55 24 56 1 56 25 57 2 57 27 58 1 58 58 59 1 59 58 60 1 60 28 61 1 61 31 62 1 62 62 63 1 63 63 64 1 64 63 65 1 65 32 66 1 66 35 67 1 67 39 68 1 68 43 69 1 69 69 70 1 70 70 71 1 71 70 72 1 72 44 73 1 73 45 74 2 74 46 75 1 75 75 76 1 76 75 77 1 77 48 78 2 78 49 79 1 79 49 80 1 80 48 80 1 81 80 81 1 82 81 82 1 83 82 83 1 84 82 84 1 @MOLECULE cysteine.mol 7 6 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 N1 -0.8095 -0.5532 0.0000 N.3 1 UNK -0.1198 2 C1 -0.2261 0.0302 0.0000 C.3 1 UNK 0.2059 3 C2 0.3572 -0.5532 0.0000 C.2 1 UNK 0.3828 4 C3 -0.2261 0.8552 0.0000 C.3 1 UNK 0.0992 5 S1 -0.9406 1.2677 0.0000 S.3 1 UNK -0.0800 6 O1 0.9406 0.0302 0.0000 O.co2 1 UNK -0.2440 7 O2 0.7697 -1.2677 0.0000 O.co2 1 UNK -0.2440 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 3 6 2 6 3 7 1 @MOLECULE D-glucose.mol 12 12 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C1 -0.3816 0.7396 0.0000 C.3 1 UNK 0.1836 2 C2 -0.3816 -0.0854 0.0000 C.3 1 UNK 0.2144 3 C3 0.3329 -0.4979 0.0000 C.3 1 UNK 0.2199 4 C4 1.0474 -0.0854 0.0000 C.3 1 UNK 0.2434 5 C5 1.0474 0.7396 0.0000 C.3 1 UNK 0.3024 6 O1 0.3329 1.1521 0.0000 O.3 1 UNK -0.3236 7 C6 -0.9649 1.3229 0.0000 C.3 1 UNK 0.2142 8 O2 -1.7618 1.1094 0.0000 O.3 1 UNK -0.2176 9 O3 1.7618 1.1521 0.0000 O.3 1 UNK -0.1869 10 O4 0.3329 -1.3229 0.0000 O.3 1 UNK -0.2174 11 O5 1.7618 -0.4979 0.0000 O.3 1 UNK -0.2148 12 O6 -0.9649 -0.6688 0.0000 O.3 1 UNK -0.2176 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 1 7 1 8 7 8 1 9 5 9 1 10 3 10 1 11 4 11 1 12 2 12 1 @MOLECULE erythromycin.mol 49 51 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C1 -2.2960 1.1697 0.0000 C.3 1 UNK 0.0483 2 C2 -2.7085 0.4553 0.0000 C.3 1 UNK 0.0957 3 C3 -1.9152 0.6820 0.0000 C.3 1 UNK 0.2224 4 C4 -1.1172 0.4553 0.0000 C.3 1 UNK 0.2680 5 O1 -0.7046 1.1697 0.0000 O.3 1 UNK -0.3311 6 C5 -1.4979 0.9431 0.0000 C.3 1 UNK 0.1194 7 C6 -1.7114 1.7400 0.0000 C.3 1 UNK 0.0322 8 N1 -3.5054 0.2417 0.0000 N.3 1 UNK -0.2691 9 C7 -3.9179 0.9562 0.0000 C.3 1 UNK 0.0897 10 C8 -3.7189 -0.5551 0.0000 C.3 1 UNK 0.0897 11 O2 -1.5027 -0.0325 0.0000 O.3 1 UNK -0.2163 12 O3 -0.3203 0.6688 0.0000 O.3 1 UNK -0.3285 13 C9 0.3942 1.0813 0.0000 C.3 1 UNK 0.1480 14 C10 0.3942 1.9063 0.0000 C.3 1 UNK 0.1519 15 C11 1.1087 2.3188 0.0000 C.3 1 UNK 0.0402 16 C12 1.1087 3.1438 0.0000 C.3 1 UNK 0.0602 17 C13 1.8231 3.5563 0.0000 C.2 1 UNK 0.1525 18 C14 2.4065 2.9729 0.0000 C.3 1 UNK 0.0906 19 C15 2.4065 2.1479 0.0000 C.3 1 UNK 0.1899 20 C16 3.2034 1.9344 0.0000 C.3 1 UNK 0.1912 21 C17 3.2034 1.1094 0.0000 C.3 1 UNK 0.1990 22 O4 2.6200 0.5260 0.0000 O.3 1 UNK -0.4496 23 C18 2.6200 -0.2990 0.0000 C.2 1 UNK 0.3188 24 O5 3.2034 -0.8823 0.0000 O.2 1 UNK -0.2500 25 C19 1.9056 -0.7115 0.0000 C.3 1 UNK 0.1263 26 C20 1.1087 -0.4979 0.0000 C.3 1 UNK 0.1308 27 C21 1.1087 0.3271 0.0000 C.3 1 UNK 0.0624 28 O6 -0.3203 2.3188 0.0000 O.3 1 UNK -0.2232 29 C22 0.5253 3.7272 0.0000 C.3 1 UNK 0.0078 30 O7 2.9899 2.7313 0.0000 O.3 1 UNK -0.2199 31 C23 3.7868 2.5178 0.0000 C.3 1 UNK 0.0394 32 C24 1.9056 -1.5365 0.0000 C.3 1 UNK 0.0142 33 O8 0.5253 -1.0813 0.0000 O.3 1 UNK -0.3323 34 C25 0.3942 2.7313 0.0000 C.3 1 UNK 0.0355 35 C26 2.9899 3.5563 0.0000 C.3 1 UNK 0.0105 36 O9 3.9179 1.5219 0.0000 O.3 1 UNK -0.2193 37 C27 3.7868 0.5260 0.0000 C.3 1 UNK 0.0501 38 O10 1.8231 4.3813 0.0000 O.2 1 UNK -0.2960 39 C28 0.5253 -1.9063 0.0000 C.3 1 UNK 0.2375 40 O11 -0.1892 -2.3188 0.0000 O.3 1 UNK -0.3302 41 C29 -0.1892 -3.1438 0.0000 C.3 1 UNK 0.1504 42 C30 0.5253 -3.5563 0.0000 C.3 1 UNK 0.2036 43 C31 1.2398 -3.1438 0.0000 C.3 1 UNK 0.1281 44 C32 1.2398 -2.3188 0.0000 C.3 1 UNK 0.0911 45 O12 0.5253 -4.3813 0.0000 O.3 1 UNK -0.2180 46 C33 -0.9036 -3.5563 0.0000 C.3 1 UNK 0.0349 47 C34 1.4533 -3.9407 0.0000 C.3 1 UNK 0.0325 48 O13 1.8580 -3.0860 0.0000 O.3 1 UNK -0.3531 49 C35 2.5700 -3.4972 0.0000 C.3 1 UNK 0.1740 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 6 7 1 8 2 8 1 9 8 9 1 10 8 10 1 11 3 11 1 12 4 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 20 21 1 22 21 22 1 23 22 23 1 24 23 24 2 25 23 25 1 26 25 26 1 27 26 27 1 28 27 13 1 29 14 28 1 30 16 29 1 31 19 30 1 32 20 31 1 33 25 32 1 34 26 33 1 35 14 34 1 36 18 35 1 37 20 36 1 38 21 37 1 39 17 38 2 40 33 39 1 41 39 40 1 42 40 41 1 43 41 42 1 44 42 43 1 45 43 44 1 46 44 39 1 47 42 45 1 48 41 46 1 49 43 47 1 50 43 48 1 51 48 49 1 @MOLECULE fluazinam.mol 29 30 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C1 -0.0100 1.4584 0.0000 C.ar 1 UNK 0.1325 2 C2 -0.0100 0.6334 0.0000 C.ar 1 UNK 0.3212 3 C3 0.7044 0.2209 0.0000 C.ar 1 UNK 0.2116 4 C4 1.4189 0.6334 0.0000 C.ar 1 UNK 0.3111 5 C5 1.4189 1.4584 0.0000 C.ar 1 UNK 0.0818 6 C6 0.7044 1.8709 0.0000 C.ar 1 UNK 0.0941 7 C7 0.7044 2.6959 0.0000 C.3 1 UNK 0.4198 8 F1 1.4189 3.1084 0.0000 F 1 UNK -0.1658 9 F2 0.7044 3.5209 0.0000 F 1 UNK -0.1658 10 F3 -0.0100 3.1084 0.0000 F 1 UNK -0.1658 11 Cl1 -0.5934 2.0418 0.0000 Cl 1 UNK -0.0758 12 N1 0.7044 -0.6041 0.0000 N.pl3 1 UNK -0.1816 13 C8 0.1211 -1.1875 0.0000 C.ar 1 UNK 0.1627 14 N2 -0.6758 -0.9739 0.0000 N.ar 1 UNK -0.2266 15 C9 -1.2592 -1.5573 0.0000 C.ar 1 UNK 0.1043 16 C10 -1.0456 -2.3542 0.0000 C.ar 1 UNK 0.0915 17 C11 -0.2488 -2.5677 0.0000 C.ar 1 UNK 0.0197 18 C12 0.3346 -1.9843 0.0000 C.ar 1 UNK 0.0909 19 Cl2 1.1315 -2.1979 0.0000 Cl 1 UNK -0.0793 20 C13 -1.6290 -2.9375 0.0000 C.3 1 UNK 0.4200 21 F4 -2.4259 -2.7240 0.0000 F 1 UNK -0.1658 22 F5 -2.2124 -3.5209 0.0000 F 1 UNK -0.1658 23 F6 -1.0456 -3.5209 0.0000 F 1 UNK -0.1658 24 N3 2.2131 -0.1591 0.0000 N.pl3 1 UNK 0.0825 25 O1 1.4189 -0.3719 0.0000 O.2 1 UNK 0.0415 26 O2 2.4259 0.6352 0.0000 O.co2 1 UNK -0.5760 27 N4 -0.8071 -0.1591 0.0000 N.pl3 1 UNK 0.0834 28 O3 -1.0199 0.6352 0.0000 O.2 1 UNK 0.0416 29 O4 -0.0129 -0.3719 0.0000 O.co2 1 UNK -0.5759 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 1 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 7 10 1 11 1 11 1 12 3 12 1 13 12 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 13 ar 20 18 19 1 21 16 20 1 22 20 21 1 23 20 22 1 24 20 23 1 25 4 24 1 26 24 25 2 27 24 26 1 28 2 27 1 29 27 28 2 30 27 29 1 @MOLECULE genistein_isoflavonoid.mol 20 22 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C1 -2.1530 1.4385 0.0000 C.ar 1 UNK 0.2020 2 C2 -2.1530 0.6135 0.0000 C.ar 1 UNK 0.0843 3 C3 -1.4385 0.2010 0.0000 C.ar 1 UNK 0.2049 4 C4 -0.7241 0.6135 0.0000 C.ar 1 UNK 0.1126 5 C5 -0.7241 1.4385 0.0000 C.ar 1 UNK 0.1548 6 C6 -1.4385 1.8510 0.0000 C.ar 1 UNK 0.0798 7 C7 -0.0096 0.2010 0.0000 C.ar 1 UNK 0.2047 8 C8 0.7049 0.6135 0.0000 C.ar 1 UNK 0.0767 9 C9 0.7049 1.4385 0.0000 C.ar 1 UNK 0.1826 10 O1 -0.0096 1.8510 0.0000 O.2 1 UNK -0.4500 11 C10 1.2882 0.0302 0.0000 C.ar 1 UNK 0.0064 12 C11 1.0747 -0.7667 0.0000 C.ar 1 UNK 0.0035 13 C12 1.6581 -1.3501 0.0000 C.ar 1 UNK 0.0420 14 C13 2.4550 -1.1366 0.0000 C.ar 1 UNK 0.1957 15 C14 2.6685 -0.3397 0.0000 C.ar 1 UNK 0.0420 16 C15 2.0851 0.2437 0.0000 C.ar 1 UNK 0.0035 17 O2 2.8675 -1.8510 0.0000 O.3 1 UNK -0.2866 18 O3 -0.0096 -0.6240 0.0000 O.2 1 UNK -0.2862 19 O4 -2.8675 1.8510 0.0000 O.3 1 UNK -0.2864 20 O5 -1.4385 -0.6240 0.0000 O.3 1 UNK -0.2862 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 1 ar 7 4 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 5 ar 12 8 11 1 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 11 ar 19 14 17 1 20 7 18 2 21 1 19 1 22 3 20 1 @MOLECULE L-DOPA.mol 16 16 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -1.7215 0.0854 0.0000 C.ar 1 UNK 0.1721 2 C -1.7215 -0.7396 0.0000 C.ar 0 UNK 0.1724 3 C -1.0070 -1.1521 0.0000 C.ar 0 UNK 0.0397 4 C -0.2926 -0.7396 0.0000 C.ar 0 UNK -0.0009 5 C -0.2926 0.0854 0.0000 C.ar 1 UNK -0.0169 6 C -1.0070 0.4979 0.0000 C.ar 1 UNK 0.0358 7 C 0.4219 0.4979 0.0000 C.3 1 UNK 0.0570 8 CA 1.0053 -0.0854 0.0000 C.3 1 UNK 0.1986 9 N 1.0053 -0.9104 0.0000 N.3 1 UNK -0.1205 10 C 1.7197 0.3271 0.0000 C.2 1 UNK 0.3822 11 O 1.7197 1.1521 0.0000 O.co2 1 UNK -0.2440 12 OXT 2.4342 -0.0854 0.0000 O.co2 1 UNK -0.2440 13 O -2.0782 0.7036 0.0000 O.3 0 UNK -0.4684 14 C -1.3661 0.2925 0.0000 C.3 0 UNK 0.2526 15 O -2.4342 -0.7368 0.0000 O.3 0 UNK -0.4684 16 C -1.7221 -1.1479 0.0000 C.3 0 UNK 0.2526 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 1 ar 7 5 7 1 8 7 8 1 9 8 9 1 10 8 10 1 11 10 11 2 12 10 12 1 13 1 13 1 14 13 14 1 15 2 15 1 16 15 16 1 @MOLECULE methanol.mol 2 1 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C1 -0.4125 0.0000 0.0000 C.3 1 UNK 0.2175 2 O1 0.4125 0.0000 0.0000 O.3 1 UNK -0.2175 @BOND 1 1 2 1 @MOLECULE nandrolone.mol 20 23 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C1 0.0797 0.7116 0.0000 C.3 1 UNK 0.0004 2 C2 0.0797 -0.1134 0.0000 C.3 1 UNK 0.0037 3 C3 0.7942 -0.5259 0.0000 C.3 1 UNK 0.0007 4 C4 1.5086 -0.1134 0.0000 C.3 1 UNK 0.0025 5 C5 1.5086 0.7116 0.0000 C.3 1 UNK 0.0282 6 C6 0.7942 1.1241 0.0000 C.3 1 UNK 0.0025 7 C7 2.2933 -0.3684 0.0000 C.3 1 UNK 0.0027 8 C8 2.7782 0.2991 0.0000 C.3 1 UNK 0.0329 9 C9 2.2933 0.9665 0.0000 C.3 1 UNK 0.1519 10 C10 -0.6348 -0.5259 0.0000 C.3 1 UNK 0.0188 11 C11 -0.6348 -1.3509 0.0000 C.2 1 UNK -0.0417 12 C12 0.0797 -1.7634 0.0000 C.3 1 UNK 0.0221 13 C13 0.7942 -1.3509 0.0000 C.3 1 UNK 0.0044 14 C14 -1.3492 -0.1134 0.0000 C.3 1 UNK 0.0121 15 C15 -2.0637 -0.5259 0.0000 C.3 1 UNK 0.0695 16 C16 -2.0637 -1.3509 0.0000 C.2 1 UNK 0.1725 17 C17 -1.3492 -1.7634 0.0000 C.2 1 UNK 0.0290 18 O1 -2.7782 -1.7634 0.0000 O.2 1 UNK -0.2914 19 C18 1.7222 1.5085 0.0000 C.3 1 UNK 0.0025 20 O2 2.5068 1.7634 0.0000 O.3 1 UNK -0.2232 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 4 7 1 8 7 8 1 9 8 9 1 10 9 5 1 11 2 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 13 3 1 16 10 14 1 17 14 15 1 18 15 16 1 19 16 17 1 20 17 11 2 21 16 18 2 22 5 19 1 23 9 20 1 @MOLECULE rapamycin.mol 65 68 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C1 -3.7196 1.4336 0.0000 C.3 1 UNK 0.0216 2 C2 -3.7196 0.6086 0.0000 C.3 1 UNK 0.0943 3 N1 -3.0052 0.1961 0.0000 N.am 1 UNK -0.2654 4 C3 -2.2907 0.6086 0.0000 C.3 1 UNK 0.1749 5 C4 -2.2907 1.4336 0.0000 C.3 1 UNK 0.0314 6 C5 -3.0052 1.8461 0.0000 C.3 1 UNK 0.0040 7 C6 -3.0052 -0.6289 0.0000 C.2 1 UNK 0.2893 8 O1 -2.4218 -1.2123 0.0000 O.2 1 UNK -0.2666 9 C7 -1.5762 0.1961 0.0000 C.2 1 UNK 0.3351 10 O2 -1.3627 -0.6008 0.0000 O.2 1 UNK -0.2483 11 O3 -0.8617 0.6086 0.0000 O.3 1 UNK -0.4507 12 C8 -0.1473 0.1961 0.0000 C.3 1 UNK 0.1761 13 C9 0.0663 0.9930 0.0000 C.3 1 UNK 0.0406 14 C10 -0.5171 1.5763 0.0000 C.3 1 UNK 0.0037 15 C11 0.7807 1.4055 0.0000 C.3 1 UNK 0.0037 16 C12 0.7807 2.2305 0.0000 C.3 1 UNK 0.0027 17 C13 1.4952 2.6430 0.0000 C.3 1 UNK 0.0322 18 C14 1.4952 3.4680 0.0000 C.3 1 UNK 0.1455 19 C15 0.7807 3.8805 0.0000 C.3 1 UNK 0.1789 20 C16 0.0663 3.4680 0.0000 C.3 1 UNK 0.0354 21 C17 0.0663 2.6430 0.0000 C.3 1 UNK 0.0028 22 C18 0.6496 0.4096 0.0000 C.3 1 UNK 0.1083 23 C19 1.2330 -0.1737 0.0000 C.2 1 UNK 0.1579 24 O4 1.0195 -0.9706 0.0000 O.2 1 UNK -0.2956 25 C20 2.0299 0.0398 0.0000 C.3 1 UNK 0.0791 26 C21 2.2434 0.8367 0.0000 C.3 1 UNK 0.0125 27 C22 2.6132 -0.5436 0.0000 C.2 1 UNK -0.0251 28 C23 3.4382 -0.5436 0.0000 C.2 1 UNK -0.0152 29 C24 3.6518 0.2533 0.0000 C.3 1 UNK 0.0287 30 C25 4.0216 -1.1269 0.0000 C.3 1 UNK 0.2041 31 O5 4.8185 -0.9134 0.0000 O.3 1 UNK -0.2155 32 C26 4.0216 -1.9519 0.0000 C.3 1 UNK 0.2061 33 C27 4.4341 -2.6664 0.0000 C.2 1 UNK 0.1800 34 O6 5.2310 -2.4529 0.0000 O.2 1 UNK -0.2934 35 C28 4.0646 -3.1660 0.0000 C.3 1 UNK 0.0605 36 C29 4.6479 -3.7494 0.0000 C.3 1 UNK 0.0079 37 C30 3.2396 -3.1660 0.0000 C.3 1 UNK 0.0117 38 C31 2.8271 -3.8805 0.0000 C.3 1 UNK 0.0225 39 C32 3.0406 -4.6774 0.0000 C.3 1 UNK 0.0047 40 C33 2.0302 -3.6670 0.0000 C.2 1 UNK -0.0265 41 C34 1.3157 -4.0795 0.0000 C.2 1 UNK -0.0046 42 C35 0.6012 -3.6670 0.0000 C.2 1 UNK -0.0004 43 C36 -0.1957 -3.8805 0.0000 C.2 1 UNK -0.0006 44 C37 -0.9101 -3.4680 0.0000 C.2 1 UNK -0.0062 45 C38 -1.6246 -3.8805 0.0000 C.2 1 UNK -0.0172 46 C39 -3.8020 -0.8424 0.0000 C.2 1 UNK 0.2793 47 O7 -4.5989 -0.6289 0.0000 O.2 1 UNK -0.2812 48 C40 -3.8020 -1.6674 0.0000 C.3 1 UNK 0.2789 49 C41 -4.5165 -2.0799 0.0000 C.3 1 UNK 0.0622 50 C42 -4.5165 -2.9049 0.0000 C.3 1 UNK 0.0079 51 C43 -3.8020 -3.3174 0.0000 C.3 1 UNK 0.0299 52 C44 -3.0876 -2.9049 0.0000 C.3 1 UNK 0.1209 53 O8 -3.0876 -2.0799 0.0000 O.3 1 UNK -0.3290 54 O9 -4.5165 -1.2549 0.0000 O.3 1 UNK -0.1868 55 C45 -5.2310 -1.6674 0.0000 C.3 1 UNK 0.0056 56 C46 -2.5042 -3.4883 0.0000 C.3 1 UNK 0.0634 57 C47 -1.7897 -3.0758 0.0000 C.3 1 UNK 0.1361 58 C48 -1.6246 -4.7055 0.0000 C.3 1 UNK 0.0288 59 O10 0.7807 4.7055 0.0000 O.3 1 UNK -0.2205 60 O11 -1.3958 -2.9659 0.0000 O.3 1 UNK -0.3494 61 C49 -1.9772 -2.3845 0.0000 C.3 1 UNK 0.1744 62 O12 2.0765 3.1012 0.0000 O.3 1 UNK -0.3510 63 C50 1.4951 3.6826 0.0000 C.3 1 UNK 0.1741 64 O13 3.3086 -1.9498 0.0000 O.3 1 UNK -0.3432 65 C51 4.0207 -2.3610 0.0000 C.3 1 UNK 0.1747 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 3 7 am 8 7 8 2 9 4 9 1 10 9 10 2 11 9 11 1 12 12 11 1 13 12 13 1 14 13 14 1 15 13 15 1 16 16 15 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 20 21 1 22 21 16 1 23 12 22 1 24 22 23 1 25 23 24 2 26 23 25 1 27 25 26 1 28 25 27 1 29 27 28 2 30 28 29 1 31 28 30 1 32 30 31 1 33 30 32 1 34 32 33 1 35 33 34 2 36 33 35 1 37 35 36 1 38 35 37 1 39 37 38 1 40 38 39 1 41 38 40 1 42 40 41 2 43 41 42 1 44 42 43 2 45 43 44 1 46 44 45 2 47 7 46 1 48 46 47 2 49 46 48 1 50 48 49 1 51 49 50 1 52 50 51 1 53 51 52 1 54 52 53 1 55 53 48 1 56 48 54 1 57 49 55 1 58 52 56 1 59 56 57 1 60 57 45 1 61 45 58 1 62 19 59 1 63 57 60 1 64 60 61 1 65 18 62 1 66 62 63 1 67 32 64 1 68 64 65 1 @MOLECULE serotonin.mol 13 14 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C1 -1.3615 -0.4124 0.0000 C.ar 1 UNK 0.1958 2 C2 -1.3615 -1.2374 0.0000 C.ar 1 UNK 0.0436 3 C3 -0.6470 -1.6499 0.0000 C.ar 1 UNK 0.0224 4 C4 0.0674 -1.2374 0.0000 C.ar 1 UNK 0.0812 5 C5 0.0674 -0.4124 0.0000 C.ar 1 UNK 0.0184 6 C6 -0.6470 0.0001 0.0000 C.ar 1 UNK 0.0433 7 N1 0.8520 -1.4923 0.0000 N.ar 1 UNK -0.2442 8 C7 1.3370 -0.8249 0.0000 C.ar 1 UNK 0.0946 9 C8 0.8520 -0.1574 0.0000 C.ar 1 UNK -0.0000 10 O1 -2.0760 0.0001 0.0000 O.3 1 UNK -0.2866 11 C9 1.0656 0.6395 0.0000 C.3 1 UNK 0.0485 12 C10 1.8625 0.8530 0.0000 C.3 1 UNK 0.1140 13 N2 2.0760 1.6499 0.0000 N.3 1 UNK -0.1310 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 1 ar 7 4 7 ar 8 7 8 ar 9 8 9 ar 10 9 5 ar 11 1 10 1 12 9 11 1 13 11 12 1 14 12 13 1 @MOLECULE streptomycin.mol 40 42 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C1 0.0000 2.4843 0.0000 C.3 1 UNK 0.2360 2 C2 0.0000 1.6593 0.0000 C.3 1 UNK 0.2442 3 C3 0.7145 1.2468 0.0000 C.3 1 UNK 0.1929 4 C4 1.4289 1.6593 0.0000 C.3 1 UNK 0.2162 5 C5 1.4289 2.4843 0.0000 C.3 1 UNK 0.2268 6 C6 0.7145 2.8968 0.0000 C.3 1 UNK 0.2474 7 N1 0.7145 3.7218 0.0000 N.pl3 1 UNK -0.0846 8 N2 -0.7145 1.2468 0.0000 N.pl3 1 UNK -0.0847 9 O1 2.1434 1.2468 0.0000 O.3 1 UNK -0.2175 10 O2 -0.5834 3.0677 0.0000 O.3 1 UNK -0.2154 11 O3 2.1434 2.8968 0.0000 O.3 1 UNK -0.2165 12 C7 1.2978 4.3052 0.0000 C.2 1 UNK 0.5346 13 N3 1.2978 5.1302 0.0000 N.pl3 1 UNK 0.1354 14 N4 2.0123 3.8927 0.0000 N.pl3 1 UNK 0.1354 15 O4 0.7145 0.4218 0.0000 O.3 1 UNK -0.3247 16 C8 -1.4289 1.6593 0.0000 C.2 1 UNK 0.5346 17 N5 -1.4289 2.4843 0.0000 N.pl3 1 UNK 0.1354 18 N6 -2.1434 1.2468 0.0000 N.pl3 1 UNK 0.1354 19 C9 0.7145 -0.4032 0.0000 C.3 1 UNK 0.2666 20 O5 -0.0824 -0.1896 0.0000 O.3 1 UNK -0.3281 21 C10 -0.8793 -0.4032 0.0000 C.3 1 UNK 0.1554 22 C11 -0.4668 -1.1176 0.0000 C.3 1 UNK 0.2380 23 C12 0.3020 -1.1176 0.0000 C.3 1 UNK 0.2110 24 C13 -0.8793 -1.2282 0.0000 C.3 1 UNK 0.0353 25 O6 -0.4668 -1.9426 0.0000 O.3 1 UNK -0.2124 26 C14 -0.4668 -0.2926 0.0000 C.2 1 UNK 0.2421 27 O7 -1.0502 0.2907 0.0000 O.2 1 UNK -0.2854 28 O8 0.3020 -1.9426 0.0000 O.3 1 UNK -0.3236 29 C15 0.0884 -2.7395 0.0000 C.3 1 UNK 0.2546 30 O9 -0.7084 -2.9531 0.0000 O.3 1 UNK -0.3265 31 C16 -0.9220 -3.7499 0.0000 C.3 1 UNK 0.1834 32 C17 -0.3386 -4.3333 0.0000 C.3 1 UNK 0.2132 33 C18 0.4583 -4.1198 0.0000 C.3 1 UNK 0.2054 34 C19 0.6718 -3.3229 0.0000 C.3 1 UNK 0.1620 35 C20 -1.7189 -3.9635 0.0000 C.3 1 UNK 0.2142 36 O10 -1.9324 -4.7604 0.0000 O.3 1 UNK -0.2176 37 O11 0.8708 -4.8343 0.0000 O.3 1 UNK -0.2186 38 N7 1.4968 -3.3229 0.0000 N.3 1 UNK -0.2103 39 O12 -0.5521 -5.1302 0.0000 O.3 1 UNK -0.2176 40 C21 1.9093 -2.6084 0.0000 C.3 1 UNK 0.1077 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 6 7 1 8 2 8 1 9 4 9 1 10 1 10 1 11 5 11 1 12 7 12 1 13 12 13 2 14 12 14 1 15 3 15 1 16 8 16 1 17 16 17 2 18 16 18 1 19 15 19 1 20 19 20 1 21 20 21 1 22 21 22 1 23 19 23 1 24 22 23 1 25 21 24 1 26 22 25 1 27 22 26 1 28 26 27 2 29 23 28 1 30 28 29 1 31 29 30 1 32 30 31 1 33 31 32 1 34 32 33 1 35 33 34 1 36 34 29 1 37 31 35 1 38 35 36 1 39 33 37 1 40 34 38 1 41 32 39 1 42 38 40 1 @MOLECULE taxol.mol 63 69 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C1 1.2142 0.6378 0.0000 C.2 1 UNK -0.0004 2 C2 1.2142 -0.1872 0.0000 C.3 1 UNK 0.0477 3 C3 1.7975 -0.7705 0.0000 C.3 1 UNK 0.1700 4 C4 2.6225 -0.7705 0.0000 C.3 1 UNK 0.2008 5 C5 3.2059 -0.1872 0.0000 C.3 1 UNK 0.0861 6 C6 3.2059 0.6378 0.0000 C.3 1 UNK 0.0901 7 C7 2.6225 1.2212 0.0000 C.2 1 UNK 0.1961 8 C8 1.7975 1.2212 0.0000 C.3 1 UNK 0.2433 9 C9 3.9203 -0.5997 0.0000 C.3 1 UNK 0.1912 10 C10 4.6348 -0.1872 0.0000 C.3 1 UNK 0.1568 11 C11 4.6348 0.6378 0.0000 C.3 1 UNK 0.0665 12 C12 3.9203 1.0503 0.0000 C.3 1 UNK 0.1613 13 C13 3.2059 1.4628 0.0000 C.3 1 UNK 0.0103 14 O1 3.9203 1.8753 0.0000 O.3 1 UNK -0.2226 15 O2 5.2182 -0.7705 0.0000 O.3 1 UNK -0.3487 16 C14 4.3328 -1.3141 0.0000 C.3 1 UNK 0.1845 17 C15 3.2059 -1.0122 0.0000 C.3 1 UNK 0.0078 18 O3 1.7975 -1.5955 0.0000 O.3 1 UNK -0.2215 19 O4 2.8360 2.0181 0.0000 O.2 1 UNK -0.2919 20 C16 0.3892 0.6378 0.0000 C.2 1 UNK -0.0086 21 C17 0.3892 -0.1872 0.0000 C.3 1 UNK 0.1894 22 C18 1.0830 -1.1830 0.0000 C.3 1 UNK 0.0823 23 C19 -0.3253 1.0503 0.0000 C.3 1 UNK 0.0294 24 O5 -0.3253 -0.5997 0.0000 O.3 1 UNK -0.4462 25 C20 -1.0398 -0.1872 0.0000 C.2 1 UNK 0.3501 26 O6 -1.0398 0.6378 0.0000 O.2 1 UNK -0.2472 27 C21 -1.7543 -0.5997 0.0000 C.3 1 UNK 0.2734 28 C22 -2.4687 -0.1872 0.0000 C.3 1 UNK 0.1591 29 N1 -3.1832 -0.5997 0.0000 N.am 1 UNK -0.1957 30 C23 -3.7666 -0.0163 0.0000 C.2 1 UNK 0.2651 31 C24 -4.4810 -0.4288 0.0000 C.ar 1 UNK 0.0551 32 O7 -3.7666 0.8087 0.0000 O.2 1 UNK -0.2684 33 C25 -2.4687 0.6378 0.0000 C.ar 1 UNK 0.0005 34 O8 -1.7543 -1.4247 0.0000 O.3 1 UNK -0.2088 35 C26 -5.1955 -0.0163 0.0000 C.ar 1 UNK 0.0046 36 C27 -5.9100 -0.4288 0.0000 C.ar 1 UNK 0.0001 37 C28 -5.9100 -1.2538 0.0000 C.ar 1 UNK 0.0000 38 C29 -5.1955 -1.6663 0.0000 C.ar 1 UNK 0.0001 39 C30 -4.4810 -1.2538 0.0000 C.ar 1 UNK 0.0046 40 C31 -1.7543 1.0503 0.0000 C.ar 1 UNK -0.0025 41 C32 -1.7543 1.8753 0.0000 C.ar 1 UNK -0.0003 42 C33 -2.4687 2.2878 0.0000 C.ar 1 UNK -0.0000 43 C34 -3.1832 1.8753 0.0000 C.ar 1 UNK -0.0003 44 C35 -3.1832 1.0503 0.0000 C.ar 1 UNK -0.0025 45 C36 0.6308 0.3962 0.0000 C.3 1 UNK 0.0067 46 C37 1.9286 0.2253 0.0000 C.3 1 UNK 0.0067 47 O9 3.0322 -1.1814 0.0000 O.3 1 UNK -0.4465 48 C38 3.4433 -1.8935 0.0000 C.2 1 UNK 0.3412 49 C39 5.9100 -1.8934 0.0000 C.ar 1 UNK 0.0000 50 C40 5.4989 -1.1814 0.0000 C.ar 1 UNK 0.0002 51 C41 4.6766 -1.1814 0.0000 C.ar 1 UNK 0.0064 52 C42 4.2655 -1.8935 0.0000 C.ar 1 UNK 0.0756 53 C43 4.6766 -2.6055 0.0000 C.ar 1 UNK 0.0064 54 C44 5.4989 -2.6055 0.0000 C.ar 1 UNK 0.0002 55 O10 3.0322 -2.6055 0.0000 O.2 1 UNK -0.2449 56 O11 3.5603 -1.2157 0.0000 O.3 1 UNK -0.4506 57 O12 2.8482 0.0176 0.0000 O.2 1 UNK -0.2501 58 C45 2.8482 -0.8046 0.0000 C.2 1 UNK 0.3175 59 C46 2.1361 -1.2157 0.0000 C.3 1 UNK 0.1212 60 O13 1.2339 1.3722 0.0000 O.3 1 UNK -0.4403 61 O14 0.5219 2.6055 0.0000 O.2 1 UNK -0.2501 62 C47 0.5219 1.7833 0.0000 C.2 1 UNK 0.3181 63 C48 -0.1902 1.3722 0.0000 C.3 1 UNK 0.1212 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 1 1 9 5 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 6 1 14 6 13 1 15 12 14 1 16 10 15 1 17 9 16 1 18 16 15 1 19 5 17 1 20 3 18 1 21 7 19 2 22 1 20 2 23 20 21 1 24 3 22 1 25 22 21 1 26 20 23 1 27 21 24 1 28 24 25 1 29 25 26 2 30 25 27 1 31 27 28 1 32 28 29 1 33 29 30 am 34 30 31 1 35 30 32 2 36 28 33 1 37 27 34 1 38 31 35 ar 39 35 36 ar 40 36 37 ar 41 37 38 ar 42 38 39 ar 43 39 31 ar 44 33 40 ar 45 40 41 ar 46 41 42 ar 47 42 43 ar 48 43 44 ar 49 44 33 ar 50 2 45 1 51 2 46 1 52 4 47 1 53 47 48 1 54 54 49 ar 55 49 50 ar 56 50 51 ar 57 51 52 ar 58 52 53 ar 59 54 53 ar 60 52 48 1 61 48 55 2 62 9 56 1 63 56 58 1 64 57 58 2 65 58 59 1 66 8 60 1 67 60 62 1 68 61 62 2 69 62 63 1 @MOLECULE Vitamin_E.mol 30 31 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C1 -4.5077 2.1287 0.0000 C.ar 1 UNK 0.1873 2 C2 -4.5077 1.3037 0.0000 C.ar 1 UNK 0.0157 3 C3 -3.7932 0.8912 0.0000 C.ar 1 UNK 0.0109 4 C4 -3.0787 1.3037 0.0000 C.ar 1 UNK 0.1297 5 C5 -3.0787 2.1287 0.0000 C.ar 1 UNK 0.0107 6 C6 -3.7932 2.5412 0.0000 C.ar 1 UNK 0.0157 7 C7 -3.7932 3.3662 0.0000 C.3 1 UNK 0.0341 8 O1 -5.0910 2.7120 0.0000 O.3 1 UNK -0.2873 9 C8 -5.2221 0.8912 0.0000 C.3 1 UNK 0.0341 10 C9 -3.7932 0.0662 0.0000 C.3 1 UNK 0.0340 11 O2 -2.3643 0.8912 0.0000 O.3 1 UNK -0.4832 12 C10 -1.6498 1.3037 0.0000 C.3 1 UNK 0.1335 13 C11 -1.6498 2.1287 0.0000 C.3 1 UNK 0.0448 14 C12 -2.3643 2.5412 0.0000 C.3 1 UNK 0.0328 15 C13 -1.0664 0.7203 0.0000 C.3 1 UNK 0.0400 16 C14 -0.2695 0.9338 0.0000 C.3 1 UNK 0.0036 17 C15 0.3138 0.3505 0.0000 C.3 1 UNK 0.0001 18 C16 1.1107 0.5640 0.0000 C.3 1 UNK 0.0000 19 C17 1.5232 -0.1505 0.0000 C.3 1 UNK 0.0000 20 C18 2.3482 -0.1505 0.0000 C.3 1 UNK 0.0000 21 C19 2.5617 -0.9474 0.0000 C.3 1 UNK 0.0000 22 C20 3.3867 -0.9474 0.0000 C.3 1 UNK 0.0000 23 C21 3.3867 -1.7724 0.0000 C.3 1 UNK 0.0000 24 C22 4.2117 -1.7724 0.0000 C.3 1 UNK 0.0000 25 C23 4.4253 -2.5693 0.0000 C.3 1 UNK 0.0000 26 C24 1.3242 1.3609 0.0000 C.3 1 UNK 0.0000 27 C25 3.9701 -0.3640 0.0000 C.3 1 UNK 0.0000 28 C26 5.2221 -2.7828 0.0000 C.3 1 UNK 0.0000 29 C27 4.2117 -3.3662 0.0000 C.3 1 UNK 0.0000 30 C28 -1.6498 0.4787 0.0000 C.3 1 UNK 0.0436 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 1 ar 7 6 7 1 8 1 8 1 9 2 9 1 10 3 10 1 11 4 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 5 1 16 12 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 24 25 1 27 18 26 1 28 22 27 1 29 25 28 1 30 25 29 1 31 12 30 1