@MOLECULE aviculin 70 73 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.8833 0.6694 0.0255 O.3 1 UNL1111111111 -0.4513 2 O 4.0360 1.4053 -0.4718 O.3 1 UNL1111111111 -0.4702 3 O 2.4789 -2.8775 -2.2670 O.3 1 UNL1111111111 -0.5540 4 O 4.4827 1.6772 2.2410 O.3 1 UNL1111111111 -0.5435 5 O 4.2252 -1.0465 2.8127 O.3 1 UNL1111111111 -0.5490 6 O 4.6795 -2.0786 0.0701 O.3 1 UNL1111111111 -0.5745 7 O -4.2206 -4.3299 1.0540 O.3 1 UNL1111111111 -0.3443 8 O -4.5733 -1.8870 2.2577 O.3 1 UNL1111111111 -0.4519 9 O -1.9080 4.6343 0.9218 O.3 1 UNL1111111111 -0.3070 10 O -3.9689 4.6833 -1.0772 O.3 1 UNL1111111111 -0.4814 11 C 0.1264 -0.0957 -1.3134 C.3 1 UNL1111111111 -0.1266 12 C 0.7171 -1.5143 -1.3319 C.3 1 UNL1111111111 -0.1442 13 C -0.8491 0.0628 -0.1172 C.3 1 UNL1111111111 -0.1156 14 C -0.4112 -2.5489 -1.4797 C.3 1 UNL1111111111 -0.2790 15 C -1.7219 -1.1339 0.1435 C.ar 1 UNL1111111111 0.0127 16 C 1.2086 0.9935 -1.1843 C.3 1 UNL1111111111 -0.0421 17 C -1.5105 -2.3620 -0.4875 C.ar 1 UNL1111111111 -0.0408 18 C 1.7005 -1.7247 -2.4994 C.3 1 UNL1111111111 -0.0195 19 C -1.7015 1.2834 -0.3656 C.ar 1 UNL1111111111 0.0015 20 C 2.9360 1.5134 0.3931 C.3 1 UNL1111111111 0.2698 21 C 3.3577 0.9713 1.7812 C.3 1 UNL1111111111 0.0369 22 C -2.7503 -0.9901 1.0813 C.ar 1 UNL1111111111 -0.2373 23 C 3.7080 -0.5160 1.6192 C.3 1 UNL1111111111 0.0525 24 C -2.3558 -3.4454 -0.2200 C.ar 1 UNL1111111111 -0.1886 25 C 4.7541 -0.7305 0.5055 C.3 1 UNL1111111111 0.0456 26 C 4.4501 0.0784 -0.7757 C.3 1 UNL1111111111 0.1212 27 C -1.4802 2.4443 0.3741 C.ar 1 UNL1111111111 -0.2327 28 C -2.6979 1.2536 -1.3426 C.ar 1 UNL1111111111 -0.1705 29 C -3.5849 -2.0691 1.3465 C.ar 1 UNL1111111111 0.2154 30 C -3.3975 -3.2922 0.6814 C.ar 1 UNL1111111111 0.0546 31 C 5.6939 0.2671 -1.6322 C.3 1 UNL1111111111 -0.4684 32 C -2.2503 3.5870 0.1300 C.ar 1 UNL1111111111 0.1734 33 C -3.4727 2.3827 -1.5924 C.ar 1 UNL1111111111 -0.2256 34 C -3.2462 3.5455 -0.8610 C.ar 1 UNL1111111111 0.1380 35 C -5.0980 -4.7437 0.0104 C.3 1 UNL1111111111 -0.1967 36 C -2.6359 5.8466 0.7700 C.3 1 UNL1111111111 -0.1912 37 H -0.4271 0.0744 -2.2674 H 1 UNL1111111111 0.1477 38 H 1.2568 -1.6962 -0.3698 H 1 UNL1111111111 0.1641 39 H -0.2275 0.2081 0.8140 H 1 UNL1111111111 0.1839 40 H 0.0330 -3.5662 -1.3927 H 1 UNL1111111111 0.1680 41 H -0.8386 -2.5061 -2.5045 H 1 UNL1111111111 0.1472 42 H 1.9238 0.9934 -2.0218 H 1 UNL1111111111 0.1255 43 H 0.7615 2.0008 -1.0929 H 1 UNL1111111111 0.1351 44 H 1.1882 -1.9555 -3.4516 H 1 UNL1111111111 0.1374 45 H 2.3685 -0.8606 -2.6611 H 1 UNL1111111111 0.1098 46 H 2.6779 2.5896 0.3553 H 1 UNL1111111111 0.1485 47 H 2.5935 1.1426 2.5695 H 1 UNL1111111111 0.1752 48 H -2.9143 -0.0442 1.5974 H 1 UNL1111111111 0.1865 49 H 2.7928 -1.1318 1.4345 H 1 UNL1111111111 0.1775 50 H -2.1973 -4.4043 -0.7087 H 1 UNL1111111111 0.1660 51 H 5.7823 -0.5474 0.8838 H 1 UNL1111111111 0.1368 52 H 3.6301 -0.4191 -1.3452 H 1 UNL1111111111 0.1477 53 H -0.7177 2.4810 1.1518 H 1 UNL1111111111 0.1796 54 H -2.8784 0.3376 -1.9037 H 1 UNL1111111111 0.1640 55 H 3.1060 -2.7289 -1.5234 H 1 UNL1111111111 0.3311 56 H 6.1255 -0.7070 -1.9023 H 1 UNL1111111111 0.1708 57 H 6.4646 0.8498 -1.1142 H 1 UNL1111111111 0.1558 58 H 5.4588 0.8030 -2.5607 H 1 UNL1111111111 0.1593 59 H -4.2505 2.3541 -2.3503 H 1 UNL1111111111 0.1569 60 H 5.1183 1.8356 1.5014 H 1 UNL1111111111 0.3321 61 H 4.8195 -0.3965 3.2530 H 1 UNL1111111111 0.3341 62 H 4.7469 -2.6790 0.8463 H 1 UNL1111111111 0.3410 63 H -5.0750 -2.7354 2.3925 H 1 UNL1111111111 0.3369 64 H -5.6603 -5.5611 0.4779 H 1 UNL1111111111 0.1482 65 H -5.7640 -3.9270 -0.2835 H 1 UNL1111111111 0.1294 66 H -4.5299 -5.1109 -0.8493 H 1 UNL1111111111 0.1312 67 H -4.6799 4.5362 -1.7466 H 1 UNL1111111111 0.3259 68 H -2.1647 6.4920 1.5223 H 1 UNL1111111111 0.1442 69 H -2.5019 6.2581 -0.2361 H 1 UNL1111111111 0.1421 70 H -3.6972 5.6962 0.9946 H 1 UNL1111111111 0.1449 @BOND 1 1 16 1 2 1 20 1 3 2 20 1 4 2 26 1 5 3 18 1 6 3 55 1 7 4 21 1 8 4 60 1 9 5 23 1 10 5 61 1 11 6 25 1 12 6 62 1 13 7 30 1 14 7 35 1 15 8 29 1 16 8 63 1 17 9 32 1 18 9 36 1 19 10 34 1 20 10 67 1 21 11 12 1 22 11 13 1 23 11 16 1 24 11 37 1 25 12 14 1 26 12 18 1 27 12 38 1 28 13 15 1 29 13 19 1 30 13 39 1 31 14 17 1 32 14 40 1 33 14 41 1 34 15 17 ar 35 15 22 ar 36 16 42 1 37 16 43 1 38 17 24 ar 39 18 44 1 40 18 45 1 41 19 27 ar 42 19 28 ar 43 20 21 1 44 20 46 1 45 21 23 1 46 21 47 1 47 22 29 ar 48 22 48 1 49 23 25 1 50 23 49 1 51 24 30 ar 52 24 50 1 53 25 26 1 54 25 51 1 55 26 31 1 56 26 52 1 57 27 32 ar 58 27 53 1 59 28 33 ar 60 28 54 1 61 29 30 ar 62 31 56 1 63 31 57 1 64 31 58 1 65 32 34 ar 66 33 34 ar 67 33 59 1 68 35 64 1 69 35 65 1 70 35 66 1 71 36 68 1 72 36 69 1 73 36 70 1