@MOLECULE verrucosin-b 70 72 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4615 -1.2976 -0.3427 O.3 1 UNL1111111111 -0.4355 2 O -0.8067 -3.4424 -0.2952 O.2 1 UNL1111111111 -0.5198 3 O -3.6387 0.4083 -0.9083 O.3 1 UNL1111111111 -0.4355 4 O -4.8114 -1.2678 2.0811 O.3 1 UNL1111111111 -0.5293 5 O -3.4318 2.2875 0.3057 O.2 1 UNL1111111111 -0.5231 6 C 2.8340 -0.6563 0.6737 C.3 1 UNL1111111111 0.0655 7 C 1.5052 -1.4524 0.8768 C.3 1 UNL1111111111 0.0836 8 C 2.5351 0.7652 0.0985 C.3 1 UNL1111111111 -0.1384 9 C 0.8228 -1.6096 -0.5122 C.3 1 UNL1111111111 -0.2283 10 C 3.7358 -1.4238 -0.3249 C.3 1 UNL1111111111 -0.2981 11 C 0.5907 -0.6562 1.8338 C.3 1 UNL1111111111 -0.2973 12 C 1.2697 1.4035 0.6096 C.2 1 UNL1111111111 -0.0332 13 C 1.6979 -2.4057 -1.4980 C.3 1 UNL1111111111 -0.0722 14 C 3.0549 -1.7037 -1.6686 C.3 1 UNL1111111111 -0.2807 15 C 3.7215 1.7259 0.3070 C.3 1 UNL1111111111 -0.2692 16 C 0.9663 2.7823 0.0548 C.3 1 UNL1111111111 0.1026 17 C 3.5894 -0.5501 2.0094 C.3 1 UNL1111111111 -0.4639 18 C 1.7383 -2.8362 1.5046 C.3 1 UNL1111111111 -0.4737 19 C 0.4054 0.7550 1.3972 C.2 1 UNL1111111111 -0.2009 20 C 3.4660 3.0360 -0.4430 C.3 1 UNL1111111111 -0.2707 21 C 2.2075 3.7026 0.1158 C.3 1 UNL1111111111 -0.2868 22 C -0.5195 -2.2771 -0.3685 C.2 1 UNL1111111111 0.6131 23 C 1.0031 -2.5186 -2.8598 C.3 1 UNL1111111111 -0.4653 24 C -0.1565 3.4934 0.8332 C.3 1 UNL1111111111 -0.4720 25 C 0.4978 2.6001 -1.4050 C.3 1 UNL1111111111 -0.4593 26 C -2.8285 -1.6753 -0.2108 C.3 1 UNL1111111111 -0.0468 27 C -3.5014 -0.3884 0.2718 C.3 1 UNL1111111111 0.0660 28 C -4.9137 -0.6476 0.8201 C.3 1 UNL1111111111 -0.0476 29 C -3.5061 1.7530 -0.7708 C.2 1 UNL1111111111 0.6405 30 C -3.4782 2.3934 -2.1139 C.3 1 UNL1111111111 -0.5128 31 H 2.3998 0.6463 -1.0126 H 1 UNL1111111111 0.1490 32 H 0.6532 -0.5790 -0.9317 H 1 UNL1111111111 0.1863 33 H 4.6661 -0.8511 -0.4972 H 1 UNL1111111111 0.1355 34 H 4.0587 -2.3775 0.1342 H 1 UNL1111111111 0.1430 35 H -0.3929 -1.1616 1.9247 H 1 UNL1111111111 0.1509 36 H 1.0179 -0.6719 2.8597 H 1 UNL1111111111 0.1560 37 H 1.8596 -3.4343 -1.0882 H 1 UNL1111111111 0.1520 38 H 2.9227 -0.7601 -2.2326 H 1 UNL1111111111 0.1381 39 H 3.7182 -2.3300 -2.2952 H 1 UNL1111111111 0.1377 40 H 3.8564 1.9390 1.3840 H 1 UNL1111111111 0.1446 41 H 4.6591 1.2602 -0.0435 H 1 UNL1111111111 0.1310 42 H 4.6036 -0.1617 1.8728 H 1 UNL1111111111 0.1413 43 H 3.0686 0.1222 2.7014 H 1 UNL1111111111 0.1541 44 H 3.6922 -1.5227 2.5007 H 1 UNL1111111111 0.1466 45 H 2.0692 -2.7618 2.5452 H 1 UNL1111111111 0.1463 46 H 0.8181 -3.4353 1.5037 H 1 UNL1111111111 0.1641 47 H 2.4918 -3.4149 0.9604 H 1 UNL1111111111 0.1506 48 H -0.5125 1.2139 1.7592 H 1 UNL1111111111 0.1529 49 H 3.3609 2.8495 -1.5269 H 1 UNL1111111111 0.1342 50 H 4.3334 3.7130 -0.3365 H 1 UNL1111111111 0.1305 51 H 2.0008 4.6403 -0.4305 H 1 UNL1111111111 0.1329 52 H 2.3858 3.9959 1.1686 H 1 UNL1111111111 0.1405 53 H 0.7351 -1.5378 -3.2654 H 1 UNL1111111111 0.1453 54 H 1.6466 -3.0174 -3.5924 H 1 UNL1111111111 0.1468 55 H 0.0820 -3.1121 -2.7875 H 1 UNL1111111111 0.1555 56 H -1.1210 2.9806 0.7193 H 1 UNL1111111111 0.1640 57 H 0.0674 3.5429 1.9036 H 1 UNL1111111111 0.1475 58 H -0.3016 4.5176 0.4767 H 1 UNL1111111111 0.1413 59 H 1.3083 2.2404 -2.0461 H 1 UNL1111111111 0.1434 60 H -0.3185 1.8708 -1.4605 H 1 UNL1111111111 0.1457 61 H 0.1395 3.5450 -1.8230 H 1 UNL1111111111 0.1415 62 H -3.1844 -2.0012 -1.2032 H 1 UNL1111111111 0.1468 63 H -2.9429 -2.4991 0.5203 H 1 UNL1111111111 0.1647 64 H -2.8589 0.1381 1.0186 H 1 UNL1111111111 0.1681 65 H -5.4946 0.2891 0.8920 H 1 UNL1111111111 0.1333 66 H -5.4796 -1.3801 0.2160 H 1 UNL1111111111 0.1519 67 H -4.4754 -0.6357 2.7509 H 1 UNL1111111111 0.3158 68 H -3.8613 3.4243 -2.0675 H 1 UNL1111111111 0.1829 69 H -2.4425 2.4398 -2.4935 H 1 UNL1111111111 0.1913 70 H -4.0692 1.8378 -2.8582 H 1 UNL1111111111 0.1848 @BOND 1 1 22 1 2 1 26 1 3 2 22 2 4 3 27 1 5 3 29 1 6 4 28 1 7 4 67 1 8 5 29 2 9 6 7 1 10 6 8 1 11 6 10 1 12 6 17 1 13 7 9 1 14 7 11 1 15 7 18 1 16 8 12 1 17 8 15 1 18 8 31 1 19 9 13 1 20 9 22 1 21 9 32 1 22 10 14 1 23 10 33 1 24 10 34 1 25 11 19 1 26 11 35 1 27 11 36 1 28 12 16 1 29 12 19 2 30 13 14 1 31 13 23 1 32 13 37 1 33 14 38 1 34 14 39 1 35 15 20 1 36 15 40 1 37 15 41 1 38 16 21 1 39 16 24 1 40 16 25 1 41 17 42 1 42 17 43 1 43 17 44 1 44 18 45 1 45 18 46 1 46 18 47 1 47 19 48 1 48 20 21 1 49 20 49 1 50 20 50 1 51 21 51 1 52 21 52 1 53 23 53 1 54 23 54 1 55 23 55 1 56 24 56 1 57 24 57 1 58 24 58 1 59 25 59 1 60 25 60 1 61 25 61 1 62 26 27 1 63 26 62 1 64 26 63 1 65 27 28 1 66 27 64 1 67 28 65 1 68 28 66 1 69 29 30 1 70 30 68 1 71 30 69 1 72 30 70 1