@MOLECULE (4beta,6beta,7beta,9beta)-maytansine 94 97 0 0 0 SMALL GASTEIGER @ATOM 1 CL -5.7381 -1.4864 -0.4818 Cl 1 UNL11 -0.0320 2 O 2.4279 -3.0394 -2.0366 O.3 1 UNL11 -0.3554 3 O -0.0146 -1.7124 0.3263 O.3 1 UNL11 -0.4076 4 O 5.8903 -0.3364 0.1367 O.3 1 UNL11 -0.4413 5 O 4.7801 1.8741 1.8048 O.3 1 UNL11 -0.6073 6 O 1.9569 2.2716 1.6027 O.3 1 UNL11 -0.4023 7 O -1.5122 -0.9934 -2.6275 O.2 1 UNL11 -0.5276 8 O 6.8950 0.8983 -1.4456 O.2 1 UNL11 -0.4655 9 O 1.5006 -2.5165 1.7725 O.2 1 UNL11 -0.5201 10 O -1.7590 -2.0396 2.9141 O.2 1 UNL11 -0.5572 11 O -6.5600 1.3241 -0.3107 O.3 1 UNL11 -0.3256 12 N 4.9556 1.6902 -0.5001 N.am 1 UNL11 -0.6770 13 N -2.7106 -1.6198 -0.8229 N.am 1 UNL11 -0.4555 14 N -1.0224 -0.0170 2.2755 N.am 1 UNL11 -0.4819 15 C 1.6372 -2.0664 -1.3489 C.3 1 UNL11 0.1242 16 C 2.9931 -2.4731 -0.8487 C.3 1 UNL11 -0.0124 17 C 4.2319 -1.6310 -1.0466 C.3 1 UNL11 -0.1614 18 C 0.4371 -2.6855 -0.6299 C.3 1 UNL11 0.1097 19 C 4.6080 -0.9421 0.2829 C.3 1 UNL11 0.1459 20 C 1.3814 -0.7875 -2.0761 C.3 1 UNL11 -0.4706 21 C 5.3759 -2.5343 -1.5092 C.3 1 UNL11 -0.4429 22 C 3.5622 0.0769 0.7469 C.3 1 UNL11 -0.4114 23 C -0.7420 -2.9819 -1.5623 C.3 1 UNL11 -0.3864 24 C 4.0601 1.5253 0.6446 C.3 1 UNL11 0.4534 25 C 2.8997 2.5757 0.5891 C.3 1 UNL11 0.0793 26 C -1.6492 -1.7851 -1.7181 C.2 1 UNL11 0.6192 27 C 5.9768 0.7614 -0.6804 C.2 1 UNL11 0.7203 28 C 0.6597 -1.6960 1.5046 C.2 1 UNL11 0.5981 29 C 0.3706 -0.4520 2.3411 C.3 1 UNL11 0.0459 30 C 2.1298 2.4818 -0.6905 C.2 1 UNL11 -0.2451 31 C -3.3020 -0.3407 -0.7131 C.ar 1 UNL11 0.2437 32 C -2.9890 -2.6179 0.2156 C.3 1 UNL11 -0.2343 33 C 0.8224 -0.7381 3.7791 C.3 1 UNL11 -0.4719 34 C 0.8819 2.9598 -0.8026 C.2 1 UNL11 -0.0724 35 C 2.3007 2.7387 2.8956 C.3 1 UNL11 -0.1954 36 C -2.4903 0.8001 -0.8259 C.ar 1 UNL11 -0.2478 37 C -4.6783 -0.1625 -0.5170 C.ar 1 UNL11 -0.1762 38 C -1.2322 1.4271 2.1682 C.3 1 UNL11 -0.2383 39 C 0.1344 2.8503 -2.0414 C.2 1 UNL11 -0.2760 40 C -2.0219 -0.8662 2.7232 C.2 1 UNL11 0.6088 41 C -3.0366 2.0794 -0.7958 C.ar 1 UNL11 0.0757 42 C -2.1386 3.2593 -1.0288 C.3 1 UNL11 -0.3121 43 C -1.1983 2.9734 -2.1669 C.2 1 UNL11 0.1129 44 C -5.2054 1.1256 -0.4171 C.ar 1 UNL11 0.2232 45 C -4.3999 2.2540 -0.5561 C.ar 1 UNL11 -0.2791 46 C -3.4076 -0.3138 2.8961 C.3 1 UNL11 -0.5295 47 C -1.8587 2.7583 -3.4857 C.3 1 UNL11 -0.4710 48 C -7.0397 1.1787 1.0232 C.3 1 UNL11 -0.1962 49 H 3.0599 -3.1831 -0.0111 H 1 UNL11 0.1697 50 H 4.0580 -0.8497 -1.8290 H 1 UNL11 0.1641 51 H 0.7352 -3.6229 -0.0947 H 1 UNL11 0.1658 52 H 4.8349 -1.6946 1.0770 H 1 UNL11 0.1594 53 H 0.7504 -0.9563 -2.9688 H 1 UNL11 0.1932 54 H 2.2981 -0.3068 -2.4387 H 1 UNL11 0.1576 55 H 0.8356 -0.0614 -1.4534 H 1 UNL11 0.1730 56 H 5.1205 -3.0376 -2.4511 H 1 UNL11 0.1584 57 H 6.2954 -1.9555 -1.6819 H 1 UNL11 0.1694 58 H 5.6148 -3.3103 -0.7744 H 1 UNL11 0.1482 59 H 2.6243 -0.0295 0.1594 H 1 UNL11 0.1904 60 H 3.2668 -0.1208 1.7989 H 1 UNL11 0.1801 61 H -1.2970 -3.8776 -1.2206 H 1 UNL11 0.1760 62 H -0.3432 -3.2559 -2.5705 H 1 UNL11 0.2011 63 H 3.3183 3.5974 0.7471 H 1 UNL11 0.1443 64 H 5.0653 2.6099 -0.9103 H 1 UNL11 0.3303 65 H 5.5274 1.2597 1.9675 H 1 UNL11 0.3468 66 H 1.0204 0.3688 1.8983 H 1 UNL11 0.1947 67 H 2.6402 1.9975 -1.5212 H 1 UNL11 0.1711 68 H -3.6289 -2.2181 1.0189 H 1 UNL11 0.1580 69 H -2.0573 -2.9458 0.7211 H 1 UNL11 0.1762 70 H -3.5001 -3.4919 -0.2257 H 1 UNL11 0.1533 71 H 1.8766 -1.0445 3.8141 H 1 UNL11 0.1704 72 H 0.2437 -1.5660 4.2198 H 1 UNL11 0.1824 73 H 0.6957 0.1373 4.4214 H 1 UNL11 0.1460 74 H 0.3871 3.4449 0.0411 H 1 UNL11 0.1436 75 H 1.4163 2.4860 3.4916 H 1 UNL11 0.1341 76 H 3.1877 2.2175 3.2771 H 1 UNL11 0.1533 77 H 2.4683 3.8190 2.8942 H 1 UNL11 0.1230 78 H -1.4108 0.6790 -0.9700 H 1 UNL11 0.2005 79 H -2.1875 1.6414 1.6550 H 1 UNL11 0.1568 80 H -1.2375 1.9182 3.1552 H 1 UNL11 0.1322 81 H -0.4329 1.8896 1.5539 H 1 UNL11 0.1707 82 H 0.7366 2.6229 -2.9270 H 1 UNL11 0.1666 83 H -2.7287 4.1741 -1.2587 H 1 UNL11 0.1670 84 H -1.5930 3.5016 -0.0915 H 1 UNL11 0.1583 85 H -4.8483 3.2420 -0.5079 H 1 UNL11 0.1768 86 H -3.8152 0.0826 1.9537 H 1 UNL11 0.1825 87 H -3.4402 0.4874 3.6448 H 1 UNL11 0.1717 88 H -4.0899 -1.1093 3.2396 H 1 UNL11 0.1864 89 H -2.1576 1.6940 -3.5844 H 1 UNL11 0.1939 90 H -1.2020 2.9786 -4.3366 H 1 UNL11 0.1563 91 H -2.7725 3.3524 -3.6110 H 1 UNL11 0.1580 92 H -8.1199 1.3340 0.8993 H 1 UNL11 0.1532 93 H -6.6091 1.9504 1.6674 H 1 UNL11 0.1247 94 H -6.8448 0.1782 1.4184 H 1 UNL11 0.1368 @BOND 1 1 37 1 2 2 15 1 3 2 16 1 4 3 18 1 5 3 28 1 6 4 19 1 7 4 27 1 8 5 24 1 9 5 65 1 10 6 25 1 11 6 35 1 12 7 26 2 13 8 27 2 14 9 28 2 15 10 40 2 16 11 44 1 17 11 48 1 18 12 24 1 19 12 27 am 20 12 64 1 21 13 26 am 22 13 31 1 23 13 32 1 24 14 29 1 25 14 38 1 26 14 40 am 27 15 16 1 28 15 20 1 29 16 17 1 30 16 49 1 31 17 19 1 32 17 21 1 33 17 50 1 34 18 15 1 35 18 23 1 36 18 51 1 37 19 22 1 38 19 52 1 39 20 53 1 40 20 54 1 41 20 55 1 42 21 56 1 43 21 57 1 44 21 58 1 45 22 24 1 46 22 59 1 47 22 60 1 48 23 26 1 49 23 61 1 50 23 62 1 51 24 25 1 52 25 30 1 53 25 63 1 54 28 29 1 55 29 33 1 56 29 66 1 57 30 34 2 58 30 67 1 59 31 36 ar 60 31 37 ar 61 32 68 1 62 32 69 1 63 32 70 1 64 33 71 1 65 33 72 1 66 33 73 1 67 34 39 1 68 34 74 1 69 35 75 1 70 35 76 1 71 35 77 1 72 36 41 ar 73 36 78 1 74 37 44 ar 75 38 79 1 76 38 80 1 77 38 81 1 78 39 43 2 79 39 82 1 80 40 46 1 81 41 42 1 82 41 45 ar 83 42 43 1 84 42 83 1 85 42 84 1 86 43 47 1 87 44 45 ar 88 45 85 1 89 46 86 1 90 46 87 1 91 46 88 1 92 47 89 1 93 47 90 1 94 47 91 1 95 48 92 1 96 48 93 1 97 48 94 1