@MOLECULE (2'r,4beta,10beta,11e,13e)-maytansine 51 53 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 CL -7.1772 -0.2202 1.5887 Cl 1 UNL1 0.0113 2 O 0.8535 -1.3939 -0.7931 O.2 1 UNL1 -0.2222 3 O -1.9900 0.4189 -0.5717 O.3 1 UNL1 -0.4179 4 O 5.7653 -2.2976 -1.7725 O.2 1 UNL1 -0.1462 5 O 6.7336 0.2576 1.9891 O.2 1 UNL1 -0.4855 6 O 8.3715 2.2865 1.7338 O.2 1 UNL1 -0.5192 7 O -3.1370 -3.8647 -1.6685 O.2 1 UNL1 -0.1806 8 O 9.3717 1.4437 -0.7262 O.2 1 UNL1 -0.2494 9 O 0.0397 1.3778 -0.2251 O.2 1 UNL1 -0.4068 10 O -1.5597 1.8839 -3.2718 O.2 1 UNL1 -0.3582 11 O -3.7496 3.5995 2.9603 O.3 1 UNL1 -0.2404 12 N 7.5117 0.0615 -0.1559 N.am 1 UNL1 -0.6842 13 N -5.3958 -1.0941 -0.6327 N.1 1 UNL1 -0.5420 14 N -2.0516 3.4140 -1.4226 N.am 1 UNL1 -0.5848 15 C -0.9350 -0.9698 -2.2066 C.2 1 UNL1 -0.7715 16 C 0.4836 -1.2542 -2.1203 C.2 1 UNL1 0.5984 17 C 1.4174 -1.4050 -3.0404 C.1 1 UNL1 -0.8287 18 C -1.4683 -0.8934 -0.8005 C.3 1 UNL1 0.4118 19 C 5.6987 -1.7907 -0.7425 C.1 1 UNL1 0.5109 20 C -1.6153 -0.6905 -3.3191 C.3 1 UNL1 0.6497 21 C 2.3439 -1.5489 -3.9016 C.1 1 UNL1 0.3716 22 C 5.6400 -1.2552 0.4972 C.1 1 UNL1 -0.3160 23 C -2.6247 -1.7712 -0.4417 C.2 1 UNL1 -0.4129 24 C 6.6322 -0.2504 0.9026 C.2 1 UNL1 0.7269 25 C 4.6611 -1.6162 1.3834 C.1 1 UNL1 -0.0586 26 C -2.8972 -2.8877 -1.1041 C.1 1 UNL1 0.5216 27 C 8.4673 0.8434 -0.3103 C.1 1 UNL1 0.6691 28 C -1.1506 1.4473 -0.3310 C.2 1 UNL1 0.5520 29 C -2.0028 2.6948 -0.2311 C.3 1 UNL1 0.3975 30 C 3.5695 -1.8468 2.0566 C.2 1 UNL1 -0.1429 31 C -4.7795 -1.0445 0.5958 C.ar 1 UNL1 0.1831 32 C -5.9445 -1.0812 -1.6840 C.1 1 UNL1 0.3545 33 C -2.6018 3.0213 0.8809 C.1 1 UNL1 -0.5735 34 C 2.2833 -1.3893 1.5371 C.2 1 UNL1 -0.0919 35 C 7.9381 2.2775 2.7942 C.2 1 UNL1 0.5189 36 C -3.4027 -1.3657 0.7211 C.ar 1 UNL1 0.0301 37 C -5.5599 -0.6366 1.7271 C.ar 1 UNL1 -0.0454 38 C -2.3323 4.7572 -1.7227 C.3 1 UNL1 0.3855 39 C 1.1002 -1.8010 2.0271 C.2 1 UNL1 -0.1589 40 C -1.8136 2.9627 -2.8764 C.2 1 UNL1 0.5297 41 C -2.6978 -1.2419 1.9914 C.ar 1 UNL1 0.0213 42 C -1.3449 -1.4020 2.0650 C.2 1 UNL1 -0.0023 43 C -0.1602 -1.4633 1.3847 C.2 1 UNL1 0.0014 44 C -4.8342 -0.6088 2.8823 C.ar 1 UNL1 -0.0407 45 C -3.5757 -0.8793 2.9950 C.ar 1 UNL1 0.0068 46 C -2.0996 4.3734 -3.1422 C.3 1 UNL1 -0.1300 47 C -0.2362 -1.2218 0.0190 C.3 1 UNL1 0.0581 48 C -3.2033 3.3301 1.9736 C.1 1 UNL1 0.5887 49 H 3.5741 -2.4063 2.9940 H 1 UNL1 0.1723 50 H 2.3433 -0.6971 0.6890 H 1 UNL1 0.1725 51 H 1.0243 -2.4244 2.9191 H 1 UNL1 0.1670 @BOND 1 21 17 3 2 20 15 1 3 10 40 2 4 46 40 1 5 46 38 1 6 17 16 1 7 40 14 am 8 15 16 2 9 15 18 1 10 16 2 1 11 4 19 2 12 38 14 1 13 32 13 3 14 7 26 2 15 14 29 1 16 26 23 2 17 18 3 1 18 18 23 1 19 18 47 1 20 2 47 1 21 19 22 2 22 8 27 2 23 13 31 1 24 3 28 1 25 23 36 1 26 28 29 1 27 28 9 2 28 27 12 2 29 29 33 1 30 12 24 1 31 47 43 1 32 22 24 1 33 22 25 2 34 31 36 ar 35 31 37 ar 36 50 34 1 37 36 41 ar 38 33 48 3 39 24 5 2 40 25 30 2 41 43 39 1 42 43 42 2 43 34 39 2 44 34 30 1 45 1 37 1 46 37 44 ar 47 6 35 2 48 48 11 1 49 41 42 1 50 41 45 ar 51 39 51 1 52 30 49 1 53 44 45 ar