@MOLECULE epothilone d 75 76 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 1.5010 -3.4371 -1.0315 C.3 1 UNL1 0.1842 2 C 3.8181 -0.7322 0.7359 C.3 1 UNL1 -0.2660 3 C 3.0808 0.5936 1.0706 C.3 1 UNL1 0.1584 4 C -1.0481 0.7651 -1.9184 C.3 1 UNL1 0.1455 5 C 4.0324 1.7936 1.2789 C.3 1 UNL1 -0.1098 6 C -4.5154 -1.8609 0.4593 C.ar 1 UNL1 -0.3755 7 C 3.8581 -3.8332 -0.3356 C.3 1 UNL1 -0.4547 8 C 3.3258 -1.9631 -1.9276 C.3 1 UNL1 -0.4547 9 C 4.7400 -1.1524 1.8826 C.3 1 UNL1 -0.4282 10 C 4.9998 1.9727 0.1073 C.3 1 UNL1 -0.4547 11 C -3.3080 1.7953 -1.5338 C.3 1 UNL1 -0.4588 12 C -7.0525 0.9625 1.4988 C.3 1 UNL1 -0.4474 13 C -0.0149 5.5326 -0.9696 C.3 1 UNL1 -0.4586 14 H 0.9344 -3.3639 0.8584 H 1 UNL1 0.3639 15 H 1.8585 -0.3604 2.2852 H 1 UNL1 0.3507 16 C -4.0144 -0.6181 0.1519 C.ar 1 UNL1 0.1774 17 C -5.9794 0.0599 1.0481 C.ar 1 UNL1 0.1363 18 O 2.0265 -2.0834 1.4628 O.2 1 UNL1 -0.4900 19 O 0.6811 -0.7183 -0.2537 O.2 1 UNL1 -0.5261 20 C 0.4534 -2.5922 -1.7854 C.3 1 UNL1 -0.4179 21 C -0.0807 1.6675 -1.1501 C.3 1 UNL1 -0.3072 22 C 3.1996 3.0674 1.5246 C.3 1 UNL1 -0.2813 23 C 2.4302 3.5570 0.2890 C.3 1 UNL1 -0.2558 24 C 0.9523 3.8256 0.6210 C.3 1 UNL1 -0.2934 25 O 0.8965 -4.0009 0.0951 O.3 1 UNL1 -0.5745 26 O 2.3976 0.4661 2.3002 O.3 1 UNL1 -0.5746 27 C -2.3952 0.6591 -1.2442 C.2 1 UNL1 0.0633 28 C 2.7932 -1.8402 0.5546 C.2 1 UNL1 0.5008 29 C 0.2461 -1.2076 -1.2624 C.2 1 UNL1 0.6451 30 C 0.1845 4.0903 -0.6380 C.2 1 UNL1 0.0379 31 C -2.7246 -0.3892 -0.4728 C.2 1 UNL1 -0.2353 32 O -0.5221 -0.5416 -2.1560 O.3 1 UNL1 -0.4704 33 C -0.2871 3.1171 -1.4306 C.2 1 UNL1 -0.2284 34 N -4.8596 0.4521 0.4945 N.ar 1 UNL1 -0.4085 35 C 2.8487 -2.7291 -0.6930 C.3 1 UNL1 -0.0750 36 S -6.0818 -1.7244 1.1888 S.2 1 UNL1 0.1259 37 H 1.7214 -4.3410 -1.6590 H 1 UNL1 0.1367 38 H 4.4198 -0.5779 -0.1865 H 1 UNL1 0.1572 39 H 2.3237 0.8143 0.2830 H 1 UNL1 0.1309 40 H 0.6927 -2.5593 -2.8685 H 1 UNL1 0.1785 41 H -0.5217 -3.1404 -1.7249 H 1 UNL1 0.2049 42 H 3.4706 -4.4709 0.4747 H 1 UNL1 0.1723 43 H 4.0558 -4.4878 -1.1918 H 1 UNL1 0.1520 44 H 4.8212 -3.4249 -0.0119 H 1 UNL1 0.1487 45 H 4.3938 -1.7176 -1.8718 H 1 UNL1 0.1526 46 H 3.1990 -2.5571 -2.8410 H 1 UNL1 0.1517 47 H 2.7766 -1.0234 -2.0643 H 1 UNL1 0.1563 48 H -1.1651 1.0964 -2.9835 H 1 UNL1 0.1483 49 H 4.6219 1.5957 2.2099 H 1 UNL1 0.1479 50 H 5.1187 -2.1713 1.7604 H 1 UNL1 0.1374 51 H 5.6037 -0.4830 1.9648 H 1 UNL1 0.1479 52 H 4.2044 -1.1086 2.8457 H 1 UNL1 0.1786 53 H -2.0031 -1.1884 -0.2746 H 1 UNL1 0.1709 54 H -0.1632 1.4571 -0.0548 H 1 UNL1 0.1934 55 H 0.9660 1.3937 -1.4121 H 1 UNL1 0.1611 56 H 2.4950 2.8566 2.3586 H 1 UNL1 0.1671 57 H 3.8610 3.8698 1.8976 H 1 UNL1 0.1287 58 H -4.0382 -2.8080 0.2906 H 1 UNL1 0.1936 59 H -0.8311 3.3505 -2.3414 H 1 UNL1 0.1421 60 H 4.4815 1.9868 -0.8569 H 1 UNL1 0.1424 61 H 5.5421 2.9220 0.1955 H 1 UNL1 0.1468 62 H 5.7500 1.1759 0.0751 H 1 UNL1 0.1378 63 H -2.9221 2.5071 -2.2700 H 1 UNL1 0.1459 64 H -4.2902 1.4438 -1.8870 H 1 UNL1 0.1701 65 H -3.5212 2.3622 -0.6067 H 1 UNL1 0.1918 66 H 2.8969 4.4729 -0.1144 H 1 UNL1 0.1271 67 H 2.4898 2.8146 -0.5290 H 1 UNL1 0.1398 68 H 0.5248 2.9517 1.1627 H 1 UNL1 0.1674 69 H 0.8710 4.6708 1.3302 H 1 UNL1 0.1426 70 H -7.6023 0.5891 2.3759 H 1 UNL1 0.1699 71 H -6.6478 1.9559 1.7735 H 1 UNL1 0.1853 72 H -7.7925 1.1409 0.6986 H 1 UNL1 0.1751 73 H -0.4823 5.6870 -1.9497 H 1 UNL1 0.1469 74 H -0.6551 6.0240 -0.2227 H 1 UNL1 0.1568 75 H 0.9438 6.0709 -0.9797 H 1 UNL1 0.1528 @BOND 1 48 4 1 2 40 20 1 3 46 8 1 4 59 33 1 5 63 11 1 6 32 4 1 7 32 29 1 8 47 8 1 9 73 13 1 10 8 45 1 11 8 35 1 12 4 27 1 13 4 21 1 14 64 11 1 15 20 41 1 16 20 29 1 17 20 1 1 18 37 1 1 19 11 27 1 20 11 65 1 21 33 21 1 22 33 30 2 23 55 21 1 24 29 19 2 25 27 31 2 26 43 7 1 27 21 54 1 28 1 35 1 29 1 25 1 30 75 13 1 31 13 30 1 32 13 74 1 33 60 10 1 34 35 7 1 35 35 28 1 36 30 24 1 37 67 23 1 38 31 53 1 39 31 16 1 40 7 44 1 41 7 42 1 42 38 2 1 43 66 23 1 44 62 10 1 45 25 14 1 46 10 61 1 47 10 5 1 48 16 6 ar 49 16 34 ar 50 39 3 1 51 23 24 1 52 23 22 1 53 58 6 1 54 6 36 ar 55 34 17 ar 56 28 2 1 57 28 18 2 58 24 68 1 59 24 69 1 60 72 12 1 61 2 3 1 62 2 9 1 63 17 36 ar 64 17 12 1 65 3 5 1 66 3 26 1 67 5 22 1 68 5 49 1 69 12 71 1 70 12 70 1 71 22 57 1 72 22 56 1 73 50 9 1 74 9 51 1 75 9 52 1 76 15 26 1