@MOLECULE chlorobactene 92 92 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -14.3712 -1.1799 0.6843 C.ar 1 UNL1 -0.1623 2 C -13.4551 -1.9220 -0.0558 C.ar 1 UNL1 -0.1886 3 C 14.1634 0.0355 0.6455 C.3 1 UNL1 -0.2526 4 C 13.4749 -0.3249 -0.6861 C.3 1 UNL1 -0.2920 5 C -12.5900 2.1418 1.0199 C.3 1 UNL1 -0.4462 6 C -8.3501 2.5210 -0.8264 C.3 1 UNL1 -0.4519 7 C 2.2804 -2.0136 1.1545 C.3 1 UNL1 -0.4524 8 C 7.3373 -2.3714 1.0237 C.3 1 UNL1 -0.4546 9 C -3.3776 1.4917 -1.9545 C.3 1 UNL1 -0.4519 10 C 14.2515 3.0378 0.7041 C.3 1 UNL1 -0.4557 11 C 16.7068 2.9199 0.1302 C.3 1 UNL1 -0.4591 12 C 12.3974 -2.5461 -0.1116 C.3 1 UNL1 -0.4618 13 C -15.0944 0.9151 1.8284 C.3 1 UNL1 -0.4417 14 C -11.2699 -2.1403 -1.2542 C.3 1 UNL1 -0.4479 15 C -11.9654 -0.0210 -0.1022 C.ar 1 UNL1 -0.0751 16 C -12.8830 0.7281 0.6410 C.ar 1 UNL1 0.0155 17 C -12.2492 -1.3486 -0.4547 C.ar 1 UNL1 0.0320 18 C -14.0951 0.1407 1.0356 C.ar 1 UNL1 -0.0107 19 C -8.3306 1.1685 -0.1974 C.2 1 UNL1 0.0538 20 C 7.3143 -1.1123 0.2204 C.2 1 UNL1 0.0566 21 C 2.4020 -0.7993 0.2945 C.2 1 UNL1 0.0484 22 C -3.5053 0.4129 -0.9310 C.2 1 UNL1 0.0438 23 C 12.2185 -1.0972 -0.4168 C.2 1 UNL1 0.0763 24 C 15.4372 2.1811 0.4044 C.2 1 UNL1 0.0611 25 C -10.6941 0.5637 -0.5436 C.2 1 UNL1 -0.1300 26 C -9.6180 0.6296 0.2485 C.2 1 UNL1 -0.1845 27 C -5.8883 0.8667 -0.4479 C.2 1 UNL1 -0.1288 28 C 4.8474 -1.0865 0.0115 C.2 1 UNL1 -0.1228 29 C 9.7581 -1.1532 -0.1788 C.2 1 UNL1 -0.1118 30 C -7.2114 0.4375 -0.0342 C.2 1 UNL1 -0.2255 31 C 6.1747 -0.5481 -0.2283 C.2 1 UNL1 -0.2277 32 C 3.7527 -0.3071 0.0276 C.2 1 UNL1 -0.1908 33 C 8.6003 -0.4789 -0.0650 C.2 1 UNL1 -0.2012 34 C -4.8582 0.0096 -0.5492 C.2 1 UNL1 -0.1862 35 C 11.0192 -0.4883 -0.4493 C.2 1 UNL1 -0.2558 36 C -2.4465 -0.1864 -0.3477 C.2 1 UNL1 -0.2137 37 C 1.3425 -0.1492 -0.2320 C.2 1 UNL1 -0.2150 38 C -0.0435 -0.5189 -0.0291 C.2 1 UNL1 -0.1455 39 C -1.0611 0.1641 -0.5895 C.2 1 UNL1 -0.1492 40 C 15.3916 0.8422 0.3801 C.2 1 UNL1 -0.2422 41 H -10.6867 0.9183 -1.5759 H 1 UNL1 0.1577 42 H -9.6422 0.2596 1.2759 H 1 UNL1 0.1637 43 H -5.7638 1.9287 -0.6653 H 1 UNL1 0.1486 44 H 4.7826 -2.1628 0.1791 H 1 UNL1 0.1493 45 H 9.7910 -2.2385 -0.0712 H 1 UNL1 0.1462 46 H -7.2667 -0.5523 0.4257 H 1 UNL1 0.1575 47 H 6.2097 0.3785 -0.8055 H 1 UNL1 0.1563 48 H 3.8287 0.7661 -0.1619 H 1 UNL1 0.1543 49 H 8.5686 0.6053 -0.1905 H 1 UNL1 0.1547 50 H -4.9833 -1.0518 -0.3249 H 1 UNL1 0.1548 51 H 10.9516 0.5765 -0.6814 H 1 UNL1 0.1553 52 H -2.6092 -0.9847 0.3814 H 1 UNL1 0.1522 53 H 1.5056 0.7286 -0.8630 H 1 UNL1 0.1519 54 H -0.2362 -1.3808 0.6111 H 1 UNL1 0.1471 55 H -0.8736 1.0206 -1.2375 H 1 UNL1 0.1478 56 H -15.3102 -1.6377 0.9891 H 1 UNL1 0.1502 57 H -13.6840 -2.9511 -0.3222 H 1 UNL1 0.1526 58 H 16.2757 0.2523 0.1499 H 1 UNL1 0.1454 59 H 13.4517 0.5776 1.3003 H 1 UNL1 0.1476 60 H 14.4210 -0.8893 1.2001 H 1 UNL1 0.1414 61 H -13.3683 2.8235 0.6477 H 1 UNL1 0.1563 62 H -12.5459 2.2570 2.1134 H 1 UNL1 0.1584 63 H -11.6311 2.5037 0.6241 H 1 UNL1 0.1586 64 H 13.2681 0.6023 -1.2577 H 1 UNL1 0.1508 65 H 14.1678 -0.9077 -1.3250 H 1 UNL1 0.1508 66 H -9.3522 2.9712 -0.8304 H 1 UNL1 0.1558 67 H -7.6902 3.2207 -0.2924 H 1 UNL1 0.1593 68 H -8.0070 2.4810 -1.8706 H 1 UNL1 0.1597 69 H 2.3051 -2.9280 0.5428 H 1 UNL1 0.1596 70 H 3.0961 -2.0827 1.8877 H 1 UNL1 0.1556 71 H 1.3444 -2.0305 1.7294 H 1 UNL1 0.1568 72 H 7.3964 -3.2515 0.3664 H 1 UNL1 0.1590 73 H 8.1976 -2.4097 1.7066 H 1 UNL1 0.1568 74 H 6.4406 -2.4853 1.6478 H 1 UNL1 0.1574 75 H -3.2001 2.4672 -1.4784 H 1 UNL1 0.1588 76 H -2.5417 1.3061 -2.6443 H 1 UNL1 0.1590 77 H -4.2799 1.5865 -2.5739 H 1 UNL1 0.1551 78 H 13.3824 2.7518 0.0940 H 1 UNL1 0.1584 79 H 13.9535 2.9427 1.7590 H 1 UNL1 0.1585 80 H 14.4386 4.1025 0.5168 H 1 UNL1 0.1498 81 H 16.6190 3.5301 -0.7802 H 1 UNL1 0.1562 82 H 16.9582 3.5990 0.9570 H 1 UNL1 0.1557 83 H 17.5663 2.2524 -0.0114 H 1 UNL1 0.1511 84 H 11.9698 -3.1724 -0.9092 H 1 UNL1 0.1612 85 H 13.4527 -2.8323 -0.0099 H 1 UNL1 0.1551 86 H 11.8989 -2.8281 0.8270 H 1 UNL1 0.1593 87 H -15.4509 1.7936 1.2708 H 1 UNL1 0.1559 88 H -15.9793 0.3203 2.0895 H 1 UNL1 0.1511 89 H -14.6611 1.2778 2.7719 H 1 UNL1 0.1564 90 H -10.2610 -2.0944 -0.8162 H 1 UNL1 0.1637 91 H -11.5422 -3.2006 -1.3283 H 1 UNL1 0.1527 92 H -11.1921 -1.7508 -2.2806 H 1 UNL1 0.1599 @BOND 1 76 9 1 2 77 9 1 3 92 14 1 4 9 75 1 5 9 22 1 6 68 6 1 7 41 25 1 8 91 14 1 9 65 4 1 10 64 4 1 11 14 90 1 12 14 17 1 13 55 39 1 14 22 34 1 15 22 36 2 16 84 12 1 17 53 37 1 18 66 6 1 19 6 67 1 20 6 19 1 21 47 31 1 22 81 11 1 23 4 23 1 24 4 3 1 25 51 35 1 26 43 27 1 27 39 36 1 28 39 38 2 29 34 27 2 30 34 50 1 31 25 15 1 32 25 26 2 33 17 15 ar 34 17 2 ar 35 35 23 2 36 35 29 1 37 27 30 1 38 23 12 1 39 36 52 1 40 57 2 1 41 37 38 1 42 37 21 2 43 31 28 1 44 31 20 2 45 19 30 2 46 19 26 1 47 49 33 1 48 29 45 1 49 29 33 2 50 48 32 1 51 12 85 1 52 12 86 1 53 15 16 ar 54 33 20 1 55 2 1 ar 56 30 46 1 57 38 54 1 58 83 11 1 59 28 32 2 60 28 44 1 61 32 21 1 62 78 10 1 63 11 24 1 64 11 82 1 65 58 40 1 66 20 8 1 67 26 42 1 68 21 7 1 69 72 8 1 70 40 24 2 71 40 3 1 72 24 10 1 73 80 10 1 74 69 7 1 75 63 5 1 76 16 5 1 77 16 18 ar 78 3 60 1 79 3 59 1 80 61 5 1 81 1 56 1 82 1 18 ar 83 10 79 1 84 5 62 1 85 8 74 1 86 8 73 1 87 18 13 1 88 7 71 1 89 7 70 1 90 87 13 1 91 13 88 1 92 13 89 1