@MOLECULE namitecan 54 58 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -4.6198 0.2493 0.0395 C.3 1 UNL1 0.1793 2 C 4.2258 2.8959 -0.0177 C.ar 1 UNL1 -0.1475 3 C 1.9383 4.4992 0.2617 C.ar 1 UNL1 -0.1273 4 C 4.3382 4.2568 0.1357 C.ar 1 UNL1 -0.1281 5 C 3.1866 5.0666 0.2741 C.ar 1 UNL1 -0.1394 6 C -5.1789 0.4899 -1.3748 C.3 1 UNL1 -0.2887 7 C 4.7538 -3.3728 -0.0931 C.3 1 UNL1 -0.0766 8 C 6.1694 -3.9576 -0.1546 C.3 1 UNL1 -0.1344 9 C -6.6126 1.0048 -1.3371 C.3 1 UNL1 -0.4425 10 H -5.6166 1.5268 1.1770 H 1 UNL1 0.3408 11 H 7.8725 -3.8219 1.0274 H 1 UNL1 0.2496 12 H 6.7496 -2.6709 1.3554 H 1 UNL1 0.2541 13 C 2.7781 0.8515 -0.2040 C.ar 1 UNL1 0.0265 14 O -1.0504 -3.0132 -0.3789 O.2 1 UNL1 -0.5171 15 O -6.3937 -0.6382 1.4080 O.2 1 UNL1 -0.4552 16 C 0.9613 -1.0296 -0.2603 C.3 1 UNL1 -0.0531 17 C -3.8840 -2.4777 -0.1674 C.3 1 UNL1 -0.0050 18 O -4.7053 1.4242 0.8053 O.3 1 UNL1 -0.5156 19 O 4.9785 -1.9796 -0.4211 O.2 1 UNL1 -0.1883 20 C -1.4504 -1.8752 -0.2499 C.ar 1 UNL1 0.5901 21 C -5.4146 -0.8607 0.7442 C.2 1 UNL1 0.5410 22 C 0.3927 1.2889 -0.0207 C.ar 1 UNL1 0.1305 23 C 1.5009 0.3672 -0.1673 C.ar 1 UNL1 -0.0929 24 C 3.9381 -0.0191 -0.4213 C.2 1 UNL1 -0.0629 25 O -5.0146 -2.1487 0.6376 O.3 1 UNL1 -0.3738 26 N 6.8861 -3.6366 1.1008 N.3 1 UNL1 -0.6378 27 C -2.1660 0.9000 0.0373 C.ar 1 UNL1 -0.2517 28 N 3.8275 -1.2826 -0.1541 N.2 1 UNL1 -0.1714 29 C -0.8597 0.5089 -0.0492 C.ar 1 UNL1 0.2118 30 C -3.1593 -0.1117 -0.0233 C.ar 1 UNL1 0.0919 31 C -2.8298 -1.4317 -0.1492 C.ar 1 UNL1 -0.2765 32 C 2.9548 2.2705 -0.0465 C.ar 1 UNL1 -0.0610 33 C 1.8031 3.0916 0.1024 C.ar 1 UNL1 0.1330 34 N 0.5157 2.5857 0.1024 N.ar 1 UNL1 -0.3153 35 N -0.5087 -0.8290 -0.2024 N.ar 1 UNL1 -0.4057 36 H -2.4435 1.9482 0.1668 H 1 UNL1 0.2141 37 H 1.2486 -1.5554 -1.2001 H 1 UNL1 0.1847 38 H 1.2985 -1.6816 0.5834 H 1 UNL1 0.1968 39 H -3.5487 -3.4365 0.2931 H 1 UNL1 0.1825 40 H -4.2634 -2.6815 -1.1892 H 1 UNL1 0.1459 41 H -4.5302 1.2307 -1.8900 H 1 UNL1 0.1665 42 H -5.1139 -0.4390 -1.9731 H 1 UNL1 0.1505 43 H 4.8480 0.4507 -0.8187 H 1 UNL1 0.1706 44 H 5.1245 2.2861 -0.1100 H 1 UNL1 0.1583 45 H 1.0298 5.0952 0.3736 H 1 UNL1 0.1800 46 H 5.3198 4.7310 0.1557 H 1 UNL1 0.1581 47 H 3.3079 6.1431 0.3929 H 1 UNL1 0.1581 48 H -6.6717 1.9998 -0.8775 H 1 UNL1 0.1532 49 H -7.0289 1.0932 -2.3479 H 1 UNL1 0.1485 50 H -7.2788 0.3399 -0.7708 H 1 UNL1 0.1601 51 H 4.0772 -3.8090 -0.8452 H 1 UNL1 0.1410 52 H 4.3003 -3.4658 0.9111 H 1 UNL1 0.1671 53 H 6.1091 -5.0683 -0.2340 H 1 UNL1 0.1589 54 H 6.6959 -3.5942 -1.0642 H 1 UNL1 0.1242 @BOND 1 49 9 1 2 42 6 1 3 41 6 1 4 6 9 1 5 6 1 1 6 9 48 1 7 9 50 1 8 37 16 1 9 40 17 1 10 54 8 1 11 51 7 1 12 43 24 1 13 24 13 1 14 24 28 2 15 19 28 1 16 19 7 1 17 14 20 2 18 16 35 1 19 16 23 1 20 16 38 1 21 20 35 ar 22 20 31 ar 23 53 8 1 24 13 23 ar 25 13 32 ar 26 35 29 ar 27 17 31 1 28 17 39 1 29 17 25 1 30 23 22 ar 31 8 7 1 32 8 26 1 33 31 30 ar 34 44 2 1 35 7 52 1 36 29 22 1 37 29 27 ar 38 32 2 ar 39 32 33 ar 40 30 27 ar 41 30 1 1 42 22 34 ar 43 2 4 ar 44 27 36 1 45 1 21 1 46 1 18 1 47 34 33 ar 48 33 3 ar 49 4 46 1 50 4 5 ar 51 3 5 ar 52 3 45 1 53 5 47 1 54 25 21 1 55 21 15 2 56 18 10 1 57 11 26 1 58 26 12 1