@MOLECULE gimatecan 58 62 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 5.0327 2.1289 0.5576 O.3 1 UNL1 -0.3741 2 O 4.7484 -1.4321 0.9063 O.3 1 UNL1 -0.5154 3 O 1.0738 2.9069 -0.5315 O.2 1 UNL1 -0.5197 4 O 6.4083 0.6718 1.4294 O.2 1 UNL1 -0.4560 5 O -4.9920 1.7852 -0.3024 O.2 1 UNL1 -0.2046 6 N 0.5523 0.7250 -0.2873 N.ar 1 UNL1 -0.4032 7 N -0.4431 -2.6932 0.0788 N.ar 1 UNL1 -0.3212 8 N -3.8516 1.0884 -0.0276 N.2 1 UNL1 -0.1567 9 C 4.6674 -0.3006 0.0766 C.3 1 UNL1 0.1791 10 C 3.2051 0.0423 -0.0332 C.ar 1 UNL1 0.0931 11 C 0.9131 -0.6041 -0.0878 C.ar 1 UNL1 0.2137 12 C -0.9190 0.9103 -0.3670 C.3 1 UNL1 -0.0535 13 C 2.8657 1.3524 -0.2227 C.ar 1 UNL1 -0.2788 14 C -1.4461 -0.4887 -0.2377 C.ar 1 UNL1 -0.1042 15 C -0.3318 -1.3967 -0.0631 C.ar 1 UNL1 0.1343 16 C 2.2211 -0.9770 0.0436 C.ar 1 UNL1 -0.2548 17 C 1.4843 1.7781 -0.3587 C.ar 1 UNL1 0.5910 18 C 5.2510 -0.6142 -1.3129 C.3 1 UNL1 -0.2890 19 C 3.9109 2.4058 -0.2785 C.3 1 UNL1 -0.0050 20 C -2.7186 -0.9842 -0.2602 C.ar 1 UNL1 0.0402 21 C 5.4401 0.8513 0.7368 C.2 1 UNL1 0.5414 22 C -2.8836 -2.4005 -0.0776 C.ar 1 UNL1 -0.0646 23 C -1.7258 -3.2111 0.0787 C.ar 1 UNL1 0.1357 24 C 6.7038 -1.0667 -1.2323 C.3 1 UNL1 -0.4427 25 C -3.8874 -0.1257 -0.4814 C.2 1 UNL1 -0.0862 26 C -4.1522 -3.0299 -0.0292 C.ar 1 UNL1 -0.1434 27 C -1.8523 -4.6181 0.2514 C.ar 1 UNL1 -0.1309 28 C -4.2555 -4.3888 0.1441 C.ar 1 UNL1 -0.1332 29 C -3.0978 -5.1908 0.2804 C.ar 1 UNL1 -0.1379 30 C -4.9168 3.1435 0.2321 C.3 1 UNL1 0.3095 31 C -3.7923 3.9091 -0.4529 C.3 1 UNL1 -0.4896 32 C -6.2995 3.6560 -0.1864 C.3 1 UNL1 -0.4940 33 C -4.7592 3.1014 1.7462 C.3 1 UNL1 -0.4912 34 H -1.1997 1.4033 -1.3254 H 1 UNL1 0.1816 35 H -1.2697 1.5812 0.4553 H 1 UNL1 0.1933 36 H 2.5060 -2.0167 0.2175 H 1 UNL1 0.2140 37 H 5.1540 0.2676 -1.9748 H 1 UNL1 0.1508 38 H 4.6365 -1.4151 -1.7786 H 1 UNL1 0.1672 39 H 4.3038 2.5594 -1.3042 H 1 UNL1 0.1458 40 H 3.5605 3.3839 0.1264 H 1 UNL1 0.1821 41 H 7.3405 -0.3356 -0.7159 H 1 UNL1 0.1599 42 H 6.8000 -2.0206 -0.6979 H 1 UNL1 0.1528 43 H 7.1286 -1.2141 -2.2329 H 1 UNL1 0.1486 44 H 5.6556 -1.5089 1.2943 H 1 UNL1 0.3405 45 H -4.7296 -0.5626 -1.0322 H 1 UNL1 0.1719 46 H -5.0524 -2.4219 -0.1210 H 1 UNL1 0.1606 47 H -0.9401 -5.2086 0.3607 H 1 UNL1 0.1793 48 H -5.2335 -4.8683 0.1814 H 1 UNL1 0.1576 49 H -3.2126 -6.2665 0.4118 H 1 UNL1 0.1572 50 H -3.8611 3.8326 -1.5445 H 1 UNL1 0.1574 51 H -3.8088 4.9713 -0.1878 H 1 UNL1 0.1554 52 H -2.8070 3.5146 -0.1656 H 1 UNL1 0.1708 53 H -7.1027 3.0521 0.2527 H 1 UNL1 0.1593 54 H -6.4272 3.6274 -1.2751 H 1 UNL1 0.1600 55 H -6.4432 4.6916 0.1403 H 1 UNL1 0.1627 56 H -3.7879 2.6719 2.0319 H 1 UNL1 0.1737 57 H -4.8221 4.1019 2.1853 H 1 UNL1 0.1534 58 H -5.5304 2.4772 2.2124 H 1 UNL1 0.1557 @BOND 1 43 24 1 2 37 18 1 3 38 18 1 4 50 31 1 5 34 12 1 6 18 24 1 7 18 9 1 8 39 19 1 9 54 32 1 10 24 41 1 11 24 42 1 12 45 25 1 13 3 17 2 14 25 20 1 15 25 8 2 16 31 51 1 17 31 52 1 18 31 30 1 19 12 6 1 20 12 14 1 21 12 35 1 22 17 6 ar 23 17 13 ar 24 5 8 1 25 5 30 1 26 6 11 ar 27 19 13 1 28 19 40 1 29 19 1 1 30 20 14 ar 31 20 22 ar 32 14 15 ar 33 13 10 ar 34 32 55 1 35 32 30 1 36 32 53 1 37 46 26 1 38 11 15 1 39 11 16 ar 40 22 26 ar 41 22 23 ar 42 15 7 ar 43 10 16 ar 44 10 9 1 45 26 28 ar 46 16 36 1 47 9 21 1 48 9 2 1 49 23 7 ar 50 23 27 ar 51 28 48 1 52 28 29 ar 53 30 33 1 54 27 29 ar 55 27 47 1 56 29 49 1 57 1 21 1 58 21 4 2 59 2 44 1 60 33 56 1 61 33 57 1 62 33 58 1