@MOLECULE copanlisib 63 67 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 10.0922 -2.2571 -0.1530 O.3 1 UNL1 -0.3887 2 O 3.1042 0.2879 0.3239 O.3 1 UNL1 -0.2815 3 O 0.9561 -1.0175 0.7067 O.3 1 UNL1 -0.2739 4 O -4.9726 0.6958 -1.4242 O.2 1 UNL1 -0.4845 5 N 7.7258 -0.7085 -0.2751 N.3 1 UNL1 -0.4131 6 N -2.9156 2.2012 0.1544 N.ar 1 UNL1 -0.4696 7 N -2.0314 4.2873 -0.1347 N.2 1 UNL1 -0.4547 8 N -1.6226 0.2296 0.4036 N.ar 1 UNL1 -0.5396 9 N -3.9378 0.0288 0.4942 N.am 1 UNL1 -0.5887 10 N -7.2968 -2.8381 -1.2304 N.ar 1 UNL1 -0.5187 11 N -7.3753 -2.4020 1.1742 N.ar 1 UNL1 -0.5199 12 N -8.6473 -4.1124 0.2000 N.pl3 1 UNL1 -0.5456 13 C 6.7945 0.3622 0.1597 C.3 1 UNL1 -0.1159 14 C 7.9226 -1.7211 0.7912 C.3 1 UNL1 -0.1617 15 C 9.0369 -0.1331 -0.6670 C.3 1 UNL1 -0.1640 16 C 5.3592 -0.1902 0.1372 C.3 1 UNL1 -0.3038 17 C 8.8540 -2.8177 0.2429 C.3 1 UNL1 -0.0443 18 C 9.9336 -1.2818 -1.1659 C.3 1 UNL1 -0.0430 19 C -1.7413 3.0330 0.0248 C.ar 1 UNL1 0.3884 20 C -4.1195 3.0466 0.0190 C.3 1 UNL1 -0.1008 21 C -0.4576 2.3686 0.1091 C.ar 1 UNL1 -0.2207 22 C 4.3578 0.9641 0.1617 C.3 1 UNL1 -0.0591 23 C -3.4944 4.4716 -0.1498 C.3 1 UNL1 -0.1225 24 C -0.4432 0.9615 0.3103 C.ar 1 UNL1 0.1958 25 C -2.7899 0.8448 0.3116 C.ar 1 UNL1 0.5779 26 C 1.9852 1.0444 0.2589 C.ar 1 UNL1 0.2330 27 C 0.7933 0.2981 0.3923 C.ar 1 UNL1 0.0622 28 C 0.7343 3.0861 0.0041 C.ar 1 UNL1 -0.0169 29 C 1.9552 2.4325 0.0805 C.ar 1 UNL1 -0.3185 30 C -4.9463 -0.0612 -0.4825 C.2 1 UNL1 0.6323 31 C 0.2181 -1.9286 -0.1078 C.3 1 UNL1 -0.2001 32 C -5.9353 -1.1196 -0.2513 C.ar 1 UNL1 -0.4315 33 C -6.4065 -1.8525 -1.3614 C.ar 1 UNL1 0.2292 34 C -6.4777 -1.4265 1.0087 C.ar 1 UNL1 0.2070 35 C -7.7564 -3.0995 0.0452 C.ar 1 UNL1 0.5343 36 H 7.0383 0.7695 1.1635 H 1 UNL1 0.1171 37 H 6.8767 1.2073 -0.5604 H 1 UNL1 0.1369 38 H 6.9361 -2.1613 1.0501 H 1 UNL1 0.1477 39 H 8.3505 -1.2904 1.7209 H 1 UNL1 0.1256 40 H 9.5386 0.4034 0.1652 H 1 UNL1 0.1251 41 H 8.8728 0.5965 -1.4878 H 1 UNL1 0.1414 42 H 5.2067 -0.8156 -0.7678 H 1 UNL1 0.1747 43 H 5.1762 -0.8694 0.9923 H 1 UNL1 0.1593 44 H 9.1480 -3.5406 1.0233 H 1 UNL1 0.1370 45 H 8.3967 -3.3473 -0.6116 H 1 UNL1 0.1313 46 H 9.5177 -1.7537 -2.0737 H 1 UNL1 0.1311 47 H 10.9687 -0.9479 -1.3528 H 1 UNL1 0.1361 48 H -4.7549 2.9608 0.9196 H 1 UNL1 0.1502 49 H -4.7167 2.7540 -0.8714 H 1 UNL1 0.1801 50 H 4.3594 1.5331 -0.7839 H 1 UNL1 0.1315 51 H 4.5127 1.6398 1.0202 H 1 UNL1 0.1301 52 H -3.7899 4.9448 -1.1074 H 1 UNL1 0.1607 53 H -3.7822 5.1572 0.6709 H 1 UNL1 0.1569 54 H 0.6921 4.1707 -0.1411 H 1 UNL1 0.1780 55 H 2.8728 3.0056 -0.0019 H 1 UNL1 0.1693 56 H -3.7863 -0.7719 1.1169 H 1 UNL1 0.3400 57 H 0.7651 -2.8664 0.0392 H 1 UNL1 0.1352 58 H 0.2188 -1.6351 -1.1592 H 1 UNL1 0.1308 59 H -0.8080 -2.0047 0.2716 H 1 UNL1 0.1531 60 H -6.0522 -1.6411 -2.3852 H 1 UNL1 0.1986 61 H -6.1965 -0.8731 1.9192 H 1 UNL1 0.1875 62 H -8.9542 -4.6443 -0.5928 H 1 UNL1 0.3285 63 H -9.0136 -4.3324 1.1066 H 1 UNL1 0.3273 @BOND 1 60 33 1 2 46 18 1 3 41 15 1 4 4 30 2 5 33 10 ar 6 33 32 ar 7 47 18 1 8 10 35 ar 9 18 15 1 10 18 1 1 11 58 31 1 12 52 23 1 13 49 20 1 14 50 22 1 15 42 16 1 16 15 5 1 17 15 40 1 18 45 17 1 19 62 12 1 20 37 13 1 21 30 32 1 22 30 9 am 23 5 13 1 24 5 14 1 25 32 34 ar 26 1 17 1 27 23 7 1 28 23 20 1 29 23 53 1 30 54 28 1 31 7 19 2 32 31 57 1 33 31 59 1 34 31 3 1 35 55 29 1 36 28 29 ar 37 28 21 ar 38 20 6 1 39 20 48 1 40 19 21 ar 41 19 6 ar 42 35 12 1 43 35 11 ar 44 29 26 ar 45 21 24 ar 46 16 13 1 47 16 22 1 48 16 43 1 49 6 25 ar 50 13 36 1 51 22 2 1 52 22 51 1 53 12 63 1 54 17 14 1 55 17 44 1 56 26 2 1 57 26 27 ar 58 24 27 ar 59 24 8 ar 60 25 8 ar 61 25 9 1 62 27 3 1 63 9 56 1 64 14 38 1 65 14 39 1 66 34 11 ar 67 34 61 1