@MOLECULE asimadoline 61 64 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6520 4.0791 -0.5239 O.3 1 UNL1111111111 -0.5685 2 O -0.0354 -0.7074 1.4109 O.2 1 UNL1111111111 -0.5756 3 N 0.8583 2.3456 0.0680 N.3 1 UNL1111111111 -0.4321 4 N 1.1913 -0.4535 -0.4516 N.am 1 UNL1111111111 -0.4526 5 C 0.7317 3.6753 -0.5786 C.3 1 UNL1111111111 -0.1841 6 C 0.3827 2.4728 1.4742 C.3 1 UNL1111111111 -0.1200 7 C -0.4506 4.3621 0.1431 C.3 1 UNL1111111111 0.1640 8 C -0.4587 3.7592 1.5606 C.3 1 UNL1111111111 -0.3572 9 C 2.2256 1.8025 -0.0419 C.3 1 UNL1111111111 -0.1560 10 C 2.2070 0.2877 0.3224 C.3 1 UNL1111111111 0.0620 11 C 3.5474 -0.3882 0.1258 C.ar 1 UNL1111111111 -0.0363 12 C -0.0063 -0.7203 0.1915 C.2 1 UNL1111111111 0.6055 13 C -1.2468 -1.0797 -0.6252 C.3 1 UNL1111111111 -0.2147 14 C 1.2795 -0.3227 -1.9076 C.3 1 UNL1111111111 -0.2333 15 C 4.6255 0.2170 -0.5161 C.ar 1 UNL1111111111 -0.1750 16 C 3.6862 -1.6875 0.6270 C.ar 1 UNL1111111111 -0.1351 17 C -2.2492 0.0296 -0.4206 C.ar 1 UNL1111111111 0.0044 18 C -1.8500 -2.4026 -0.2288 C.ar 1 UNL1111111111 0.0137 19 C 5.8326 -0.4694 -0.6524 C.ar 1 UNL1111111111 -0.1437 20 C 4.8881 -2.3732 0.4873 C.ar 1 UNL1111111111 -0.1461 21 C 5.9659 -1.7620 -0.1532 C.ar 1 UNL1111111111 -0.1520 22 C -2.7337 0.7267 -1.5287 C.ar 1 UNL1111111111 -0.1720 23 C -1.8551 -2.8644 1.0869 C.ar 1 UNL1111111111 -0.1493 24 C -2.6930 0.3649 0.8601 C.ar 1 UNL1111111111 -0.1437 25 C -2.4520 -3.1705 -1.2315 C.ar 1 UNL1111111111 -0.1729 26 C -3.6595 1.7534 -1.3547 C.ar 1 UNL1111111111 -0.1515 27 C -2.4522 -4.0844 1.3977 C.ar 1 UNL1111111111 -0.1449 28 C -3.6160 1.3925 1.0311 C.ar 1 UNL1111111111 -0.1487 29 C -3.0514 -4.3866 -0.9167 C.ar 1 UNL1111111111 -0.1442 30 C -4.1008 2.0879 -0.0757 C.ar 1 UNL1111111111 -0.1444 31 C -3.0517 -4.8477 0.3988 C.ar 1 UNL1111111111 -0.1555 32 H 1.6450 4.2949 -0.5190 H 1 UNL1111111111 0.1245 33 H 0.4991 3.5141 -1.6518 H 1 UNL1111111111 0.1561 34 H -0.2358 1.5688 1.6846 H 1 UNL1111111111 0.1719 35 H 1.2048 2.4815 2.2140 H 1 UNL1111111111 0.1233 36 H -0.4045 5.4671 0.1223 H 1 UNL1111111111 0.1377 37 H -1.4951 3.5452 1.8776 H 1 UNL1111111111 0.1655 38 H -0.0492 4.4640 2.2985 H 1 UNL1111111111 0.1464 39 H 2.5637 1.9360 -1.0923 H 1 UNL1111111111 0.1433 40 H 2.9623 2.3194 0.6098 H 1 UNL1111111111 0.1264 41 H 1.9379 0.2059 1.4216 H 1 UNL1111111111 0.1896 42 H -1.7867 3.1023 -0.5771 H 1 UNL1111111111 0.3390 43 H -0.9816 -1.1371 -1.7151 H 1 UNL1111111111 0.1710 44 H 2.3358 -0.2098 -2.2134 H 1 UNL1111111111 0.1539 45 H 0.9098 -1.2422 -2.3949 H 1 UNL1111111111 0.1473 46 H 0.7179 0.5520 -2.2817 H 1 UNL1111111111 0.1470 47 H 4.5476 1.2240 -0.9179 H 1 UNL1111111111 0.1471 48 H 2.8374 -2.1656 1.1214 H 1 UNL1111111111 0.1701 49 H 6.6710 0.0103 -1.1528 H 1 UNL1111111111 0.1462 50 H 4.9871 -3.3843 0.8768 H 1 UNL1111111111 0.1505 51 H 6.9076 -2.2949 -0.2617 H 1 UNL1111111111 0.1463 52 H -2.3941 0.4737 -2.5303 H 1 UNL1111111111 0.1495 53 H -1.3902 -2.2764 1.8842 H 1 UNL1111111111 0.1893 54 H -2.3083 -0.1785 1.7272 H 1 UNL1111111111 0.1796 55 H -2.4638 -2.8171 -2.2599 H 1 UNL1111111111 0.1476 56 H -4.0365 2.2969 -2.2188 H 1 UNL1111111111 0.1513 57 H -2.4501 -4.4389 2.4264 H 1 UNL1111111111 0.1475 58 H -3.9595 1.6513 2.0307 H 1 UNL1111111111 0.1517 59 H -3.5218 -4.9775 -1.6993 H 1 UNL1111111111 0.1443 60 H -4.8186 2.8946 0.0580 H 1 UNL1111111111 0.1513 61 H -3.5198 -5.7977 0.6433 H 1 UNL1111111111 0.1447 @BOND 1 1 7 1 2 1 42 1 3 2 12 2 4 3 5 1 5 3 6 1 6 3 9 1 7 4 10 1 8 4 12 am 9 4 14 1 10 5 7 1 11 5 32 1 12 5 33 1 13 6 8 1 14 6 34 1 15 6 35 1 16 7 8 1 17 7 36 1 18 8 37 1 19 8 38 1 20 9 10 1 21 9 39 1 22 9 40 1 23 10 11 1 24 10 41 1 25 11 15 ar 26 11 16 ar 27 12 13 1 28 13 17 1 29 13 18 1 30 13 43 1 31 14 44 1 32 14 45 1 33 14 46 1 34 15 19 ar 35 15 47 1 36 16 20 ar 37 16 48 1 38 17 22 ar 39 17 24 ar 40 18 23 ar 41 18 25 ar 42 19 21 ar 43 19 49 1 44 20 21 ar 45 20 50 1 46 21 51 1 47 22 26 ar 48 22 52 1 49 23 27 ar 50 23 53 1 51 24 28 ar 52 24 54 1 53 25 29 ar 54 25 55 1 55 26 30 ar 56 26 56 1 57 27 31 ar 58 27 57 1 59 28 30 ar 60 28 58 1 61 29 31 ar 62 29 59 1 63 30 60 1 64 31 61 1