@MOLECULE ineleganene 52 52 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3784 0.2576 0.6421 C.3 1 UNL1111111111 0.0761 2 C -1.3633 -0.4004 -0.3419 C.3 1 UNL1111111111 -0.1451 3 C 0.4178 1.2596 0.2928 C.3 1 UNL1111111111 -0.1238 4 C -0.3570 0.6319 -0.8792 C.3 1 UNL1111111111 -0.2764 5 C -1.5929 0.9735 1.7712 C.3 1 UNL1111111111 -0.2862 6 C -0.5667 1.9755 1.2326 C.3 1 UNL1111111111 -0.2711 7 C -3.2938 1.2699 -0.0616 C.3 1 UNL1111111111 -0.4639 8 C -2.0416 -1.1195 -1.4801 C.2 1 UNL1111111111 0.0766 9 C 1.4822 2.1854 -0.2272 C.2 1 UNL1111111111 0.0198 10 C -3.2331 -0.8258 1.2612 C.2 1 UNL1111111111 -0.1285 11 C -2.1444 -2.6017 -1.3126 C.3 1 UNL1111111111 -0.4690 12 C 1.0218 3.4812 -0.8147 C.3 1 UNL1111111111 -0.4528 13 C 2.7893 1.8881 -0.1879 C.2 1 UNL1111111111 -0.2247 14 C -2.4950 -0.5131 -2.5803 C.2 1 UNL1111111111 -0.3964 15 C -2.7720 -1.7877 2.0606 C.2 1 UNL1111111111 -0.3499 16 C 3.3621 0.6329 0.3860 C.3 1 UNL1111111111 -0.2573 17 C 3.2595 -0.5209 -0.6330 C.3 1 UNL1111111111 -0.2928 18 C 3.2183 -1.8400 0.0802 C.2 1 UNL1111111111 0.0879 19 C 4.5364 -2.3623 0.5475 C.3 1 UNL1111111111 -0.4650 20 C 2.0728 -2.4956 0.2836 C.2 1 UNL1111111111 -0.4002 21 H -0.7816 -1.1509 0.2586 H 1 UNL1111111111 0.1486 22 H 0.8980 0.4276 0.8738 H 1 UNL1111111111 0.1512 23 H 0.3418 0.1424 -1.5831 H 1 UNL1111111111 0.1423 24 H -0.8726 1.4140 -1.4641 H 1 UNL1111111111 0.1452 25 H -1.0769 0.2225 2.3996 H 1 UNL1111111111 0.1422 26 H -2.3059 1.4868 2.4421 H 1 UNL1111111111 0.1392 27 H -1.0781 2.8012 0.7066 H 1 UNL1111111111 0.1405 28 H -0.0164 2.4421 2.0703 H 1 UNL1111111111 0.1362 29 H -3.8976 0.7886 -0.8405 H 1 UNL1111111111 0.1536 30 H -3.9806 1.7441 0.6469 H 1 UNL1111111111 0.1426 31 H -2.7176 2.0665 -0.5436 H 1 UNL1111111111 0.1498 32 H -4.2905 -0.7751 0.9995 H 1 UNL1111111111 0.1422 33 H -1.1506 -3.0715 -1.3437 H 1 UNL1111111111 0.1594 34 H -2.6014 -2.8643 -0.3462 H 1 UNL1111111111 0.1629 35 H -2.7510 -3.0748 -2.0946 H 1 UNL1111111111 0.1517 36 H 0.7857 4.2057 -0.0217 H 1 UNL1111111111 0.1552 37 H 1.7810 3.9445 -1.4582 H 1 UNL1111111111 0.1499 38 H 0.1169 3.3569 -1.4249 H 1 UNL1111111111 0.1544 39 H 3.5303 2.5726 -0.5955 H 1 UNL1111111111 0.1440 40 H -2.9688 -1.0349 -3.3942 H 1 UNL1111111111 0.1461 41 H -2.4291 0.5467 -2.7556 H 1 UNL1111111111 0.1468 42 H -3.4019 -2.5488 2.4929 H 1 UNL1111111111 0.1431 43 H -1.7384 -1.8950 2.3496 H 1 UNL1111111111 0.1478 44 H 4.4189 0.7818 0.6798 H 1 UNL1111111111 0.1358 45 H 2.8401 0.3556 1.3266 H 1 UNL1111111111 0.1502 46 H 2.3542 -0.3867 -1.2614 H 1 UNL1111111111 0.1574 47 H 4.1089 -0.4764 -1.3405 H 1 UNL1111111111 0.1452 48 H 5.0684 -1.6190 1.1578 H 1 UNL1111111111 0.1559 49 H 4.4399 -3.2714 1.1549 H 1 UNL1111111111 0.1517 50 H 5.1873 -2.6099 -0.3031 H 1 UNL1111111111 0.1557 51 H 1.1140 -2.1370 -0.0535 H 1 UNL1111111111 0.1490 52 H 2.0044 -3.4382 0.7980 H 1 UNL1111111111 0.1469 @BOND 1 1 2 1 2 1 5 1 3 1 7 1 4 1 10 1 5 2 4 1 6 2 8 1 7 2 21 1 8 3 4 1 9 3 6 1 10 3 9 1 11 3 22 1 12 4 23 1 13 4 24 1 14 5 6 1 15 5 25 1 16 5 26 1 17 6 27 1 18 6 28 1 19 7 29 1 20 7 30 1 21 7 31 1 22 8 11 1 23 8 14 2 24 9 12 1 25 9 13 2 26 10 15 2 27 10 32 1 28 11 33 1 29 11 34 1 30 11 35 1 31 12 36 1 32 12 37 1 33 12 38 1 34 13 16 1 35 13 39 1 36 14 40 1 37 14 41 1 38 15 42 1 39 15 43 1 40 16 17 1 41 16 44 1 42 16 45 1 43 17 18 1 44 17 46 1 45 17 47 1 46 18 19 1 47 18 20 2 48 19 48 1 49 19 49 1 50 19 50 1 51 20 51 1 52 20 52 1