@MOLECULE ixabepilone 77 79 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 0.0865 -3.9002 -0.3158 C.3 1 UNL1 0.1936 2 C -1.3327 -3.4644 -0.0905 C.3 1 UNL1 -0.0117 3 C 4.6620 1.0372 0.9716 C.3 1 UNL1 -0.2638 4 C -1.7758 -1.0038 0.2040 C.3 1 UNL1 0.0841 5 C 1.9187 2.2519 -0.4962 C.3 1 UNL1 0.1773 6 C 5.2432 -0.2081 0.2550 C.3 1 UNL1 0.1463 7 C 4.1994 -0.9634 -0.5976 C.3 1 UNL1 -0.1215 8 C -5.6150 1.7406 -1.1470 C.ar 1 UNL1 -0.3725 9 C 0.4033 -4.5785 -1.6234 C.3 1 UNL1 -0.4730 10 C 3.3757 4.2314 -0.8658 C.3 1 UNL1 -0.4414 11 C 2.9354 3.4970 1.4794 C.3 1 UNL1 -0.4585 12 C 5.6755 1.5825 1.9816 C.3 1 UNL1 -0.4383 13 C -3.4467 -0.0432 1.9019 C.3 1 UNL1 -0.4640 14 C -8.4673 0.4377 1.2323 C.3 1 UNL1 -0.4485 15 C 4.9352 -1.7702 -1.6728 C.3 1 UNL1 -0.4438 16 H -0.6020 -0.0663 1.7062 H 1 UNL1 0.3091 17 H 6.5083 -0.8598 1.6389 H 1 UNL1 0.3095 18 H 1.6464 1.0715 -2.0513 H 1 UNL1 0.3575 19 C -5.1951 0.6483 -0.4325 C.ar 1 UNL1 0.1644 20 C -7.2829 0.7727 0.4252 C.ar 1 UNL1 0.1362 21 O 5.2459 2.3527 -0.8942 O.2 1 UNL1 -0.4438 22 O 0.0183 0.3824 -1.3680 O.2 1 UNL1 -0.5697 23 C -1.7472 -2.3921 0.8830 C.3 1 UNL1 -0.3297 24 C 1.3184 1.2205 0.4807 C.3 1 UNL1 -0.4549 25 C 1.2587 -3.3042 0.4254 C.3 1 UNL1 -0.3006 26 C 2.1187 -2.4126 -0.4779 C.3 1 UNL1 -0.2721 27 C 3.3376 -1.8824 0.2854 C.3 1 UNL1 -0.2706 28 O 5.6664 -1.1400 1.2358 O.3 1 UNL1 -0.5626 29 O 2.3864 1.6016 -1.6545 O.3 1 UNL1 -0.5736 30 C -3.1021 -0.3156 0.4815 C.2 1 UNL1 0.0521 31 C 4.4133 2.1370 -0.0514 C.2 1 UNL1 0.4688 32 C 0.1723 0.4752 -0.1611 C.2 1 UNL1 0.6127 33 C -3.8923 0.0137 -0.5513 C.2 1 UNL1 -0.2246 34 O -0.8134 -4.6520 0.5148 O.3 1 UNL1 -0.3873 35 N -6.1502 0.1173 0.4520 N.ar 1 UNL1 -0.4061 36 C 3.1583 3.0144 0.0461 C.3 1 UNL1 -0.0384 37 N -0.6762 -0.1692 0.7096 N.am 1 UNL1 -0.5977 38 S -7.2484 2.1492 -0.7260 S.2 1 UNL1 0.1306 39 H -2.0685 -3.6551 -0.8822 H 1 UNL1 0.1528 40 H 3.7315 0.7449 1.5048 H 1 UNL1 0.1557 41 H -1.6337 -1.1284 -0.9114 H 1 UNL1 0.1863 42 H 1.1271 2.9776 -0.8017 H 1 UNL1 0.1308 43 H -2.7535 -2.6475 1.2848 H 1 UNL1 0.1743 44 H -1.0866 -2.3947 1.7723 H 1 UNL1 0.1608 45 H 2.0999 0.4729 0.7554 H 1 UNL1 0.1978 46 H 1.0105 1.7189 1.4169 H 1 UNL1 0.1698 47 H -3.5859 -0.1730 -1.5863 H 1 UNL1 0.1760 48 H 6.1213 0.0899 -0.3634 H 1 UNL1 0.1351 49 H -5.0472 2.2954 -1.8709 H 1 UNL1 0.1952 50 H 3.5468 -0.2074 -1.1050 H 1 UNL1 0.1653 51 H 0.9145 -2.7304 1.3072 H 1 UNL1 0.1462 52 H 1.8743 -4.1304 0.8409 H 1 UNL1 0.1580 53 H -0.3715 -5.3089 -1.8970 H 1 UNL1 0.1630 54 H 0.4792 -3.8487 -2.4405 H 1 UNL1 0.1624 55 H 1.3511 -5.1309 -1.5741 H 1 UNL1 0.1608 56 H 2.5427 4.9366 -0.8187 H 1 UNL1 0.1385 57 H 4.2939 4.7704 -0.6067 H 1 UNL1 0.1511 58 H 3.4919 3.9074 -1.9139 H 1 UNL1 0.1805 59 H 2.8899 2.6785 2.2049 H 1 UNL1 0.1470 60 H 3.7458 4.1662 1.7982 H 1 UNL1 0.1542 61 H 2.0050 4.0722 1.5629 H 1 UNL1 0.1522 62 H 5.3251 2.5087 2.4514 H 1 UNL1 0.1460 63 H 5.8546 0.8613 2.7890 H 1 UNL1 0.1530 64 H 6.6378 1.8071 1.5020 H 1 UNL1 0.1575 65 H -4.4387 -0.4672 2.1516 H 1 UNL1 0.1912 66 H -2.7337 -0.4583 2.6209 H 1 UNL1 0.1462 67 H -3.5272 1.0376 2.0909 H 1 UNL1 0.1612 68 H -8.7562 1.2542 1.9142 H 1 UNL1 0.1741 69 H -9.3453 0.1995 0.6086 H 1 UNL1 0.1764 70 H -8.2817 -0.4521 1.8650 H 1 UNL1 0.1867 71 H 2.4590 -2.9830 -1.3638 H 1 UNL1 0.1448 72 H 1.5138 -1.5785 -0.8807 H 1 UNL1 0.1489 73 H 3.9578 -2.7262 0.6513 H 1 UNL1 0.1595 74 H 3.0226 -1.3503 1.2002 H 1 UNL1 0.1270 75 H 5.6253 -2.4922 -1.2206 H 1 UNL1 0.1501 76 H 4.2348 -2.3275 -2.3037 H 1 UNL1 0.1446 77 H 5.5155 -1.1164 -2.3343 H 1 UNL1 0.1452 @BOND 1 54 9 1 2 77 15 1 3 76 15 1 4 18 29 1 5 58 10 1 6 53 9 1 7 49 8 1 8 15 75 1 9 15 7 1 10 29 5 1 11 9 55 1 12 9 1 1 13 47 33 1 14 22 32 2 15 71 26 1 16 8 38 ar 17 8 19 ar 18 50 7 1 19 41 4 1 20 21 31 2 21 39 2 1 22 72 26 1 23 10 56 1 24 10 57 1 25 10 36 1 26 42 5 1 27 38 20 ar 28 7 6 1 29 7 27 1 30 33 19 1 31 33 30 2 32 5 36 1 33 5 24 1 34 26 27 1 35 26 25 1 36 19 35 ar 37 48 6 1 38 1 2 1 39 1 25 1 40 1 34 1 41 32 24 1 42 32 37 am 43 2 34 1 44 2 23 1 45 31 36 1 46 31 3 1 47 36 11 1 48 4 30 1 49 4 37 1 50 4 23 1 51 6 3 1 52 6 28 1 53 27 73 1 54 27 74 1 55 20 35 ar 56 20 14 1 57 25 52 1 58 25 51 1 59 24 45 1 60 24 46 1 61 30 13 1 62 69 14 1 63 37 16 1 64 23 43 1 65 23 44 1 66 3 40 1 67 3 12 1 68 14 70 1 69 14 68 1 70 28 17 1 71 11 61 1 72 11 60 1 73 11 59 1 74 64 12 1 75 13 67 1 76 13 65 1 77 13 66 1 78 12 62 1 79 12 63 1