@MOLECULE trapoxin a 86 90 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.8744 -3.1613 -1.1529 O.2 1 LYS1111111111 -0.4554 2 O 5.6053 -1.0767 -1.1492 O.2 4 PHE4444444444 -0.5034 3 O -8.8586 0.5242 2.2059 O.3 2 UNK2222222222 -0.2713 4 O -0.3568 -1.1752 -2.7350 O.2 2 UNK2222222222 -0.4662 5 O 2.8553 1.5636 -2.3959 O.2 3 PHE3333333333 -0.4801 6 O -6.5648 0.6511 0.4083 O.2 2 UNK2222222222 -0.3978 7 N 4.1560 -2.1995 0.1438 N.am 1 LYS1111111111 -0.4875 8 N 0.4891 -2.2627 0.3779 N.am 2 UNK2222222222 -0.6605 9 N 2.6059 0.5012 -0.3965 N.am 4 PHE4444444444 -0.6150 10 N -0.0715 0.1476 -0.9134 N.am 3 PHE3333333333 -0.6369 11 CA 2.9129 -2.3193 0.8916 C.3 1 LYS1111111111 0.0155 12 CB 2.9956 -3.4019 1.9917 C.3 1 LYS1111111111 -0.2870 13 CG 3.5324 -4.7237 1.4389 C.3 1 LYS1111111111 -0.2623 14 CE 4.7085 -3.4698 -0.3790 C.3 1 LYS1111111111 -0.0684 15 CD 4.8856 -4.4806 0.7646 C.3 1 LYS1111111111 -0.2849 16 C 1.7478 -2.6631 -0.0630 C.2 1 LYS1111111111 0.5261 17 C 4.6106 -1.0280 -0.4540 C.2 4 PHE4444444444 0.5283 18 CA 4.0324 0.3746 -0.1488 C.3 4 PHE4444444444 0.0279 19 C -0.6272 -2.2432 -0.5791 C.3 2 UNK2222222222 0.0230 20 C -1.9614 -2.1505 0.1682 C.3 2 UNK2222222222 -0.3047 21 C -3.1502 -1.9965 -0.7889 C.3 2 UNK2222222222 -0.2676 22 CB 4.3995 0.7310 1.3117 C.3 4 PHE4444444444 -0.3133 23 CA 0.5800 1.2239 -1.6543 C.3 3 PHE3333333333 0.0439 24 C -4.4456 -1.8726 0.0237 C.3 2 UNK2222222222 -0.2682 25 C -0.3899 -1.0496 -1.5372 C.2 2 UNK2222222222 0.5525 26 C -5.6604 -1.6774 -0.8931 C.3 2 UNK2222222222 -0.2442 27 C 2.1219 1.0816 -1.5690 C.2 3 PHE3333333333 0.5526 28 C -6.9623 -1.6495 -0.0832 C.3 2 UNK2222222222 -0.3867 29 CB 0.2661 2.6029 -1.0369 C.3 3 PHE3333333333 -0.3239 30 C -7.8866 -0.4980 1.9957 C.3 2 UNK2222222222 -0.1279 31 CG 4.3915 2.2147 1.5237 C.ar 4 PHE4444444444 0.0237 32 C -7.0833 -0.3846 0.7254 C.2 2 UNK2222222222 0.4511 33 C -9.3409 -0.7999 1.9643 C.3 2 UNK2222222222 -0.1457 34 CG -1.2059 2.8596 -1.0522 C.ar 3 PHE3333333333 0.0210 35 CD1 5.5589 2.9643 1.3564 C.ar 4 PHE4444444444 -0.1673 36 CD2 3.2082 2.8468 1.9099 C.ar 4 PHE4444444444 -0.1678 37 CD1 -1.7930 3.4751 -2.1582 C.ar 3 PHE3333333333 -0.1683 38 CD2 -1.9975 2.4583 0.0271 C.ar 3 PHE3333333333 -0.1906 39 CE1 5.5405 4.3387 1.5846 C.ar 4 PHE4444444444 -0.1350 40 CE2 3.1922 4.2201 2.1408 C.ar 4 PHE4444444444 -0.1450 41 CZ 4.3591 4.9655 1.9807 C.ar 4 PHE4444444444 -0.1608 42 CE1 -3.1717 3.6690 -2.1920 C.ar 3 PHE3333333333 -0.1335 43 CE2 -3.3779 2.6393 -0.0188 C.ar 3 PHE3333333333 -0.1311 44 CZ -3.9674 3.2364 -1.1322 C.ar 3 PHE3333333333 -0.1522 45 HA 2.7050 -1.3423 1.4093 H 1 LYS1111111111 0.1455 46 HB1 2.0016 -3.5494 2.4534 H 1 LYS1111111111 0.1374 47 HB2 3.6618 -3.0416 2.7998 H 1 LYS1111111111 0.1552 48 HG1 3.6248 -5.4658 2.2524 H 1 LYS1111111111 0.1364 49 HG2 2.8151 -5.1545 0.7079 H 1 LYS1111111111 0.1521 50 HE1 4.0331 -3.8852 -1.1625 H 1 LYS1111111111 0.1627 51 HE2 5.6833 -3.2672 -0.8800 H 1 LYS1111111111 0.1734 52 HD1 5.3056 -5.4231 0.3656 H 1 LYS1111111111 0.1438 53 HD2 5.6216 -4.1037 1.5011 H 1 LYS1111111111 0.1479 54 HA 4.5788 1.0903 -0.8468 H 4 PHE4444444444 0.2197 55 H -0.5919 -3.1776 -1.2120 H 2 UNK2222222222 0.1961 56 H 0.3102 -1.9419 1.3083 H 2 UNK2222222222 0.3069 57 H -1.9524 -1.3057 0.8833 H 2 UNK2222222222 0.1400 58 H -2.0987 -3.0686 0.7769 H 2 UNK2222222222 0.1527 59 H -3.2069 -2.8598 -1.4802 H 2 UNK2222222222 0.1498 60 H -3.0183 -1.1060 -1.4353 H 2 UNK2222222222 0.1588 61 HB1 5.4066 0.3180 1.5431 H 4 PHE4444444444 0.1704 62 HB2 3.7185 0.2355 2.0290 H 4 PHE4444444444 0.1450 63 H 1.9861 -0.0736 0.1427 H 4 PHE4444444444 0.3001 64 HA 0.2746 1.1841 -2.7382 H 3 PHE3333333333 0.2012 65 H -4.5852 -2.7706 0.6533 H 2 UNK2222222222 0.1303 66 H -4.3683 -1.0133 0.7190 H 2 UNK2222222222 0.1429 67 H -5.7043 -2.4885 -1.6460 H 2 UNK2222222222 0.1406 68 H -5.5506 -0.7314 -1.4653 H 2 UNK2222222222 0.1653 69 H -0.3336 0.3336 0.0357 H 3 PHE3333333333 0.3097 70 H -7.0388 -2.5445 0.5638 H 2 UNK2222222222 0.1599 71 H -7.8342 -1.7071 -0.7694 H 2 UNK2222222222 0.1715 72 HB1 0.8183 3.3894 -1.6024 H 3 PHE3333333333 0.1826 73 HB2 0.6719 2.6694 -0.0071 H 3 PHE3333333333 0.1595 74 H -7.2786 -0.7359 2.8761 H 2 UNK2222222222 0.1725 75 H -9.8663 -0.9342 1.0216 H 2 UNK2222222222 0.1549 76 H -9.8336 -1.2774 2.8085 H 2 UNK2222222222 0.1565 77 HD1 6.4799 2.4775 1.0396 H 4 PHE4444444444 0.1594 78 HD2 2.2972 2.2660 2.0324 H 4 PHE4444444444 0.1451 79 HD1 -1.1773 3.8000 -2.9956 H 3 PHE3333333333 0.1574 80 HD2 -1.5451 2.0164 0.9084 H 3 PHE3333333333 0.1353 81 HE1 6.4484 4.9254 1.4515 H 4 PHE4444444444 0.1497 82 HE2 2.2691 4.7114 2.4431 H 4 PHE4444444444 0.1471 83 HZ 4.3482 6.0378 2.1628 H 4 PHE4444444444 0.1488 84 HE1 -3.6308 4.1533 -3.0516 H 3 PHE3333333333 0.1489 85 HE2 -4.0007 2.3140 0.8139 H 3 PHE3333333333 0.1534 86 HZ -5.0489 3.3595 -1.1698 H 3 PHE3333333333 0.1584 @BOND 1 1 16 2 2 2 17 2 3 3 30 1 4 3 33 1 5 4 25 2 6 5 27 2 7 6 32 2 8 7 11 1 9 7 14 1 10 7 17 am 11 8 16 am 12 8 19 1 13 8 56 1 14 9 18 1 15 9 27 am 16 9 63 1 17 10 23 1 18 10 25 am 19 10 69 1 20 11 12 1 21 11 16 1 22 11 45 1 23 12 13 1 24 12 46 1 25 12 47 1 26 13 15 1 27 13 48 1 28 13 49 1 29 14 15 1 30 14 50 1 31 14 51 1 32 15 52 1 33 15 53 1 34 17 18 1 35 18 22 1 36 18 54 1 37 19 20 1 38 19 25 1 39 19 55 1 40 20 21 1 41 20 57 1 42 20 58 1 43 21 24 1 44 21 59 1 45 21 60 1 46 22 31 1 47 22 61 1 48 22 62 1 49 23 27 1 50 23 29 1 51 23 64 1 52 24 26 1 53 24 65 1 54 24 66 1 55 26 28 1 56 26 67 1 57 26 68 1 58 28 32 1 59 28 70 1 60 28 71 1 61 29 34 1 62 29 72 1 63 29 73 1 64 30 32 1 65 30 33 1 66 30 74 1 67 31 35 ar 68 31 36 ar 69 33 75 1 70 33 76 1 71 34 37 ar 72 34 38 ar 73 35 39 ar 74 35 77 1 75 36 40 ar 76 36 78 1 77 37 42 ar 78 37 79 1 79 38 43 ar 80 38 80 1 81 39 41 ar 82 39 81 1 83 40 41 ar 84 40 82 1 85 41 83 1 86 42 44 ar 87 42 84 1 88 43 44 ar 89 43 85 1 90 44 86 1