@MOLECULE volasertib 95 100 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 9.1715 1.0133 0.4751 C.3 1 UNL1 0.0115 2 C -6.4565 0.9268 0.1040 C.3 1 UNL1 0.0568 3 C -3.9337 -0.5546 -0.2302 C.3 1 UNL1 0.1036 4 C 5.2030 1.8601 -0.5133 C.ar 1 UNL1 0.1139 5 C 1.7779 -0.4302 -1.0129 C.ar 1 UNL1 -0.1534 6 C 0.4383 -2.6449 0.0735 C.ar 1 UNL1 -0.2036 7 C 0.3843 -0.4943 -1.0412 C.ar 1 UNL1 -0.1486 8 C 8.9258 1.1939 1.9905 C.3 1 UNL1 -0.2941 9 C -12.1379 1.4455 0.4760 C.3 1 UNL1 -0.1171 10 C 7.1985 3.8965 -1.1556 C.3 1 UNL1 -0.2279 11 C 10.1338 -1.4890 -0.9465 C.3 1 UNL1 -0.4728 12 C 8.9380 -2.0599 1.2092 C.3 1 UNL1 -0.4827 13 C 10.0356 2.0326 2.6130 C.3 1 UNL1 -0.4373 14 C 2.0486 -4.7610 1.0083 C.3 1 UNL1 -0.1885 15 H 4.3566 -2.4113 -0.1983 H 1 UNL1 0.3436 16 H -1.9993 0.2488 0.1488 H 1 UNL1 0.3107 17 C 4.7656 -0.4119 -0.3814 C.ar 1 UNL1 0.5320 18 C 2.5201 -1.4613 -0.4367 C.ar 1 UNL1 0.1488 19 C 1.8218 -2.5785 0.1070 C.ar 1 UNL1 0.1511 20 C -0.2762 -1.5887 -0.4978 C.ar 1 UNL1 -0.1076 21 O 9.7524 3.1625 -0.4454 O.2 1 UNL1 -0.5153 22 O -2.3295 -2.7240 -0.8910 O.2 1 UNL1 -0.5302 23 C -5.9025 0.5901 -1.2991 C.3 1 UNL1 -0.2834 24 C -6.0329 -0.1771 1.1023 C.3 1 UNL1 -0.3228 25 C -4.3755 0.5250 -1.2444 C.3 1 UNL1 -0.3079 26 C -4.5061 -0.2512 1.1722 C.3 1 UNL1 -0.3020 27 C -8.4368 1.8817 1.1887 C.3 1 UNL1 -0.1126 28 C -8.7140 -0.0556 -0.2321 C.3 1 UNL1 -0.1108 29 C -9.8978 2.3049 0.9025 C.3 1 UNL1 -0.1235 30 C -10.1772 0.3621 -0.5175 C.3 1 UNL1 -0.1253 31 C -14.4607 0.2950 0.2157 C.3 1 UNL1 -0.3296 32 C -13.5401 -0.4041 -0.7563 C.3 1 UNL1 -0.3301 33 C -1.7602 -1.7069 -0.5472 C.2 1 UNL1 0.5845 34 O 2.6430 -3.5188 0.6558 O.3 1 UNL1 -0.3357 35 C -12.9832 0.1864 0.5219 C.3 1 UNL1 -0.1419 36 C 8.8756 2.3594 -0.2103 C.2 1 UNL1 0.5457 37 C 6.9899 0.2627 -0.2210 C.ar 1 UNL1 0.4176 38 C 6.5738 1.6323 -0.4006 C.ar 1 UNL1 -0.1345 39 C 8.8036 -1.4298 -0.1817 C.3 1 UNL1 0.1519 40 N -2.4663 -0.5829 -0.1685 N.am 1 UNL1 -0.6214 41 N 6.0906 -0.7441 -0.2080 N.ar 1 UNL1 -0.5905 42 N 4.2968 0.8601 -0.5088 N.ar 1 UNL1 -0.5212 43 N 3.9274 -1.5084 -0.4266 N.pl3 1 UNL1 -0.4420 44 N 8.3332 -0.0273 -0.1297 N.pl3 1 UNL1 -0.4489 45 N -7.9118 1.1671 0.0000 N.3 1 UNL1 -0.4533 46 N -10.7090 1.0850 0.6638 N.3 1 UNL1 -0.4206 47 N 7.5463 2.6494 -0.4698 N.am 1 UNL1 -0.4054 48 H 10.2507 0.7571 0.2899 H 1 UNL1 0.1859 49 H 8.0270 -2.0087 -0.7657 H 1 UNL1 0.1704 50 H 4.7809 2.8671 -0.6235 H 1 UNL1 0.1835 51 H 7.9384 1.6658 2.1658 H 1 UNL1 0.1558 52 H 8.8667 0.2061 2.4861 H 1 UNL1 0.1575 53 H 6.5038 4.4895 -0.5357 H 1 UNL1 0.1459 54 H 8.1087 4.5104 -1.3188 H 1 UNL1 0.1818 55 H 6.7412 3.7022 -2.1408 H 1 UNL1 0.1455 56 H 10.9748 -1.1017 -0.3629 H 1 UNL1 0.1491 57 H 10.3721 -2.5250 -1.2142 H 1 UNL1 0.1543 58 H 10.0808 -0.9126 -1.8800 H 1 UNL1 0.1639 59 H 7.9969 -1.9726 1.7697 H 1 UNL1 0.1651 60 H 9.1645 -3.1291 1.1272 H 1 UNL1 0.1532 61 H 9.7352 -1.5996 1.8005 H 1 UNL1 0.1490 62 H 2.2844 0.4375 -1.4496 H 1 UNL1 0.2039 63 H -0.1040 -3.5024 0.4708 H 1 UNL1 0.1795 64 H -0.1737 0.3145 -1.5114 H 1 UNL1 0.1594 65 H 11.0061 1.5261 2.5663 H 1 UNL1 0.1450 66 H 10.1503 2.9983 2.0976 H 1 UNL1 0.1660 67 H 9.8252 2.2500 3.6666 H 1 UNL1 0.1492 68 H -5.9952 1.8976 0.4326 H 1 UNL1 0.1346 69 H -4.3031 -1.5608 -0.5725 H 1 UNL1 0.1718 70 H -6.3163 -0.3662 -1.6662 H 1 UNL1 0.1443 71 H -6.2372 1.3591 -2.0215 H 1 UNL1 0.1538 72 H -6.4535 0.0304 2.1018 H 1 UNL1 0.1410 73 H -6.4475 -1.1546 0.7951 H 1 UNL1 0.1488 74 H -3.9570 1.5098 -0.9717 H 1 UNL1 0.1383 75 H -3.9672 0.2858 -2.2444 H 1 UNL1 0.1494 76 H -4.1918 -1.0406 1.8811 H 1 UNL1 0.1497 77 H -4.0915 0.6935 1.5661 H 1 UNL1 0.1385 78 H -7.8226 2.7888 1.3657 H 1 UNL1 0.1314 79 H -8.4036 1.2637 2.1117 H 1 UNL1 0.1279 80 H -8.6943 -0.7551 0.6315 H 1 UNL1 0.1285 81 H -8.3081 -0.5926 -1.1145 H 1 UNL1 0.1375 82 H -12.6556 -0.4996 1.3136 H 1 UNL1 0.1713 83 H -10.3050 2.8343 1.7889 H 1 UNL1 0.1339 84 H -9.9185 3.0099 0.0441 H 1 UNL1 0.1269 85 H -10.2181 0.9686 -1.4469 H 1 UNL1 0.1256 86 H -10.7949 -0.5467 -0.6808 H 1 UNL1 0.1432 87 H -12.3189 2.0196 -0.4578 H 1 UNL1 0.1190 88 H -12.4403 2.1057 1.3230 H 1 UNL1 0.1442 89 H -14.8913 1.2558 -0.0481 H 1 UNL1 0.1541 90 H -15.1732 -0.2835 0.7957 H 1 UNL1 0.1555 91 H -13.5945 -1.4826 -0.8688 H 1 UNL1 0.1555 92 H -13.3162 0.0587 -1.7120 H 1 UNL1 0.1544 93 H 2.9211 -5.3532 1.3158 H 1 UNL1 0.1504 94 H 1.3573 -4.6314 1.8474 H 1 UNL1 0.1365 95 H 1.5528 -5.2227 0.1480 H 1 UNL1 0.1402 @BOND 1 75 25 1 2 55 10 1 3 71 23 1 4 58 11 1 5 92 32 1 6 70 23 1 7 64 7 1 8 62 5 1 9 85 30 1 10 54 10 1 11 23 25 1 12 23 2 1 13 25 74 1 14 25 3 1 15 57 11 1 16 10 53 1 17 10 47 1 18 81 28 1 19 7 5 ar 20 7 20 ar 21 5 18 ar 22 11 56 1 23 11 39 1 24 22 33 2 25 91 32 1 26 49 39 1 27 32 31 1 28 32 35 1 29 86 30 1 30 50 4 1 31 69 3 1 32 33 20 1 33 33 40 am 34 30 28 1 35 30 46 1 36 4 42 ar 37 4 38 ar 38 42 17 ar 39 20 6 ar 40 47 38 1 41 47 36 am 42 87 9 1 43 21 36 2 44 18 43 1 45 18 19 ar 46 43 17 1 47 43 15 1 48 38 37 ar 49 17 41 ar 50 28 45 1 51 28 80 1 52 3 40 1 53 3 26 1 54 37 41 ar 55 37 44 1 56 36 1 1 57 39 44 1 58 39 12 1 59 40 16 1 60 44 1 1 61 89 31 1 62 45 2 1 63 45 27 1 64 84 29 1 65 6 19 ar 66 6 63 1 67 2 68 1 68 2 24 1 69 19 34 1 70 95 14 1 71 31 35 1 72 31 90 1 73 48 1 1 74 1 8 1 75 9 35 1 76 9 46 1 77 9 88 1 78 35 82 1 79 34 14 1 80 46 29 1 81 73 24 1 82 29 27 1 83 29 83 1 84 14 93 1 85 14 94 1 86 24 26 1 87 24 72 1 88 60 12 1 89 26 77 1 90 26 76 1 91 27 78 1 92 27 79 1 93 12 59 1 94 12 61 1 95 8 51 1 96 8 52 1 97 8 13 1 98 66 13 1 99 65 13 1 100 13 67 1