@MOLECULE sesamodil 70 74 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -3.1218 -0.3736 0.7101 C.3 1 UNL1 -0.2752 2 C -5.1309 0.7552 -0.3349 C.ar 1 UNL1 -0.2397 3 C -5.8471 -3.2703 -0.9946 C.ar 1 UNL1 -0.2418 4 C -6.4048 -2.4798 1.6246 C.ar 1 UNL1 -0.0774 5 C -3.8714 3.2511 -0.1226 C.ar 1 UNL1 -0.1437 6 C -5.1543 3.1813 -0.6598 C.ar 1 UNL1 -0.2628 7 C -7.0754 -3.5686 -0.4173 C.ar 1 UNL1 -0.0872 8 C -7.3565 -3.1840 0.8928 C.ar 1 UNL1 -0.1987 9 C 7.9849 0.1582 -1.0650 C.ar 1 UNL1 -0.2924 10 C 8.0956 -1.4389 1.3343 C.ar 1 UNL1 -0.1111 11 C 7.0131 -0.5707 1.0903 C.ar 1 UNL1 -0.3194 12 C -0.9384 2.1039 -0.0721 C.3 1 UNL1 -0.0477 13 C 0.3222 2.2738 0.7725 C.3 1 UNL1 -0.3016 14 C 4.8665 1.1653 0.4842 C.3 1 UNL1 -0.0358 15 C 1.5337 2.4731 -0.1544 C.3 1 UNL1 -0.1091 16 C 3.9627 2.1882 -0.2362 C.3 1 UNL1 -0.1440 17 C -3.1908 -3.1128 -1.9910 C.3 1 UNL1 -0.2291 18 C -7.7299 2.8109 -1.7595 C.3 1 UNL1 -0.2019 19 C 2.9647 3.5603 1.5120 C.3 1 UNL1 -0.2787 20 C -3.8585 0.8254 0.2172 C.ar 1 UNL1 -0.0074 21 C -3.2394 2.0852 0.2999 C.ar 1 UNL1 0.1413 22 C -5.7636 1.9317 -0.7664 C.ar 1 UNL1 0.2303 23 C 6.9713 0.1961 -0.0709 C.ar 1 UNL1 0.2757 24 O -1.7224 -1.1136 -1.0588 O.2 1 UNL1 -0.5101 25 C 10.9007 -1.9141 -0.8473 C.3 1 UNL1 0.1584 26 O -2.0031 2.1856 0.8917 O.3 1 UNL1 -0.3712 27 O -6.9994 1.6902 -1.2830 O.3 1 UNL1 -0.3069 28 O 5.9872 1.0679 -0.4001 O.3 1 UNL1 -0.3493 29 C -2.7575 -1.2781 -0.4463 C.2 1 UNL1 0.5870 30 C -4.8670 -2.5859 -0.2537 C.ar 1 UNL1 0.2179 31 C -5.1682 -2.1800 1.0596 C.ar 1 UNL1 -0.2042 32 C 9.0222 -0.6947 -0.7993 C.ar 1 UNL1 0.1952 33 C 9.0783 -1.4807 0.3797 C.ar 1 UNL1 0.0491 34 O 10.1248 -0.9317 -1.5751 O.3 1 UNL1 -0.3390 35 O 10.2270 -2.2423 0.3844 O.3 1 UNL1 -0.3407 36 N 2.7832 2.3818 0.6393 N.3 1 UNL1 -0.4110 37 N -3.6065 -2.3185 -0.8232 N.am 1 UNL1 -0.4535 38 S -4.0009 -1.2860 2.0236 S.3 1 UNL1 0.1094 39 H -2.1499 -0.0431 1.2006 H 1 UNL1 0.2342 40 H -5.6650 -0.1879 -0.4449 H 1 UNL1 0.1832 41 H -5.6614 -3.5605 -2.0258 H 1 UNL1 0.1664 42 H -6.6443 -2.1609 2.6425 H 1 UNL1 0.1651 43 H -3.3590 4.2067 -0.0252 H 1 UNL1 0.1658 44 H -5.6550 4.0863 -0.9853 H 1 UNL1 0.1629 45 H -2.0916 -3.0460 -2.1305 H 1 UNL1 0.1818 46 H -3.4393 -4.1775 -1.8462 H 1 UNL1 0.1481 47 H -3.6661 -2.7389 -2.9144 H 1 UNL1 0.1480 48 H -7.8273 -4.1029 -0.9986 H 1 UNL1 0.1522 49 H -8.3198 -3.4227 1.3370 H 1 UNL1 0.1569 50 H 7.9164 0.7676 -1.9584 H 1 UNL1 0.1933 51 H 8.1405 -2.0397 2.2379 H 1 UNL1 0.1701 52 H -1.0638 2.9094 -0.8143 H 1 UNL1 0.1207 53 H -0.9817 1.1202 -0.5786 H 1 UNL1 0.1518 54 H 6.2186 -0.5168 1.8272 H 1 UNL1 0.1728 55 H 10.9437 -2.8240 -1.4617 H 1 UNL1 0.1395 56 H 11.8649 -1.4529 -0.5931 H 1 UNL1 0.1396 57 H 0.2006 3.1277 1.4651 H 1 UNL1 0.1521 58 H 0.4812 1.3881 1.4206 H 1 UNL1 0.1693 59 H -7.9421 3.5137 -0.9483 H 1 UNL1 0.1334 60 H -7.2058 3.2972 -2.5879 H 1 UNL1 0.1332 61 H -8.6591 2.3449 -2.1152 H 1 UNL1 0.1515 62 H 5.2002 1.5241 1.4706 H 1 UNL1 0.1315 63 H 4.3729 0.1834 0.5795 H 1 UNL1 0.1434 64 H 1.5438 1.6544 -0.9118 H 1 UNL1 0.1470 65 H 1.4438 3.4311 -0.7080 H 1 UNL1 0.1132 66 H 4.5270 3.1215 -0.4412 H 1 UNL1 0.1355 67 H 3.6755 1.7814 -1.2296 H 1 UNL1 0.1495 68 H 2.1658 3.5663 2.2730 H 1 UNL1 0.1498 69 H 3.9215 3.4747 2.0523 H 1 UNL1 0.1446 70 H 2.9480 4.5252 0.9841 H 1 UNL1 0.1195 @BOND 1 47 17 1 2 60 18 1 3 45 17 1 4 61 18 1 5 41 3 1 6 17 46 1 7 17 37 1 8 50 9 1 9 18 27 1 10 18 59 1 11 34 25 1 12 34 32 1 13 55 25 1 14 27 22 1 15 67 16 1 16 9 32 ar 17 9 23 ar 18 24 29 2 19 48 7 1 20 3 7 ar 21 3 30 ar 22 44 6 1 23 64 15 1 24 25 56 1 25 25 35 1 26 37 29 am 27 37 30 1 28 52 12 1 29 32 33 ar 30 22 6 ar 31 22 2 ar 32 65 15 1 33 6 5 ar 34 53 12 1 35 29 1 1 36 40 2 1 37 66 16 1 38 7 8 ar 39 28 23 1 40 28 14 1 41 2 20 ar 42 30 31 ar 43 16 14 1 44 16 36 1 45 15 36 1 46 15 13 1 47 5 43 1 48 5 21 ar 49 12 13 1 50 12 26 1 51 23 11 ar 52 20 21 ar 53 20 1 1 54 21 26 1 55 33 35 1 56 33 10 ar 57 14 63 1 58 14 62 1 59 36 19 1 60 1 39 1 61 1 38 1 62 13 58 1 63 13 57 1 64 8 49 1 65 8 4 ar 66 70 19 1 67 31 4 ar 68 31 38 1 69 11 10 ar 70 11 54 1 71 10 51 1 72 19 69 1 73 19 68 1 74 4 42 1