@MOLECULE niraparib 44 47 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.6325 -2.6365 -0.2286 O.2 1 UNL1111111111 -0.5496 2 N 6.4330 -0.8240 1.0814 N.3 1 UNL1111111111 -0.5404 3 N -1.1895 0.8199 0.0592 N.ar 1 UNL1111111111 0.0009 4 N -1.9697 -0.2894 0.0637 N.ar 1 UNL1111111111 -0.3365 5 N -3.4714 -2.7939 0.3499 N.am 1 UNL1111111111 -0.6704 6 C 4.5000 0.3629 0.1283 C.3 1 UNL1111111111 -0.1311 7 C 5.0468 0.1336 -1.2928 C.3 1 UNL1111111111 -0.2682 8 C 4.9537 -0.7875 1.0608 C.3 1 UNL1111111111 -0.1109 9 C 6.5737 0.0205 -1.2325 C.3 1 UNL1111111111 -0.2730 10 C 6.9892 -1.1022 -0.2633 C.3 1 UNL1111111111 -0.1052 11 C 3.0033 0.4633 0.1252 C.ar 1 UNL1111111111 0.0027 12 C 2.3840 1.6046 0.6419 C.ar 1 UNL1111111111 -0.1507 13 C 2.2178 -0.5733 -0.3878 C.ar 1 UNL1111111111 -0.1600 14 C 0.2268 0.6870 0.0995 C.ar 1 UNL1111111111 0.1126 15 C 0.9984 1.7237 0.6384 C.ar 1 UNL1111111111 -0.1673 16 C 0.8324 -0.4701 -0.4066 C.ar 1 UNL1111111111 -0.1222 17 C -3.2786 1.5997 -0.0473 C.ar 1 UNL1111111111 -0.1371 18 C -1.9223 1.9820 -0.0041 C.ar 1 UNL1111111111 -0.1114 19 C -3.2648 0.1501 -0.0021 C.ar 1 UNL1111111111 0.1103 20 C -4.4836 -0.5764 -0.0319 C.ar 1 UNL1111111111 -0.1621 21 C -4.5030 2.2939 -0.1251 C.ar 1 UNL1111111111 -0.0709 22 C -5.6522 0.1436 -0.1135 C.ar 1 UNL1111111111 -0.0381 23 C -5.6648 1.5677 -0.1579 C.ar 1 UNL1111111111 -0.2021 24 C -4.5840 -2.0590 0.0069 C.2 1 UNL1111111111 0.6037 25 H 4.9551 1.3095 0.5225 H 1 UNL1111111111 0.1634 26 H 4.7468 0.9678 -1.9532 H 1 UNL1111111111 0.1408 27 H 4.6129 -0.7796 -1.7382 H 1 UNL1111111111 0.1384 28 H 4.6023 -0.5891 2.0972 H 1 UNL1111111111 0.1419 29 H 4.5004 -1.7470 0.7355 H 1 UNL1111111111 0.1143 30 H 6.9903 -0.1728 -2.2361 H 1 UNL1111111111 0.1343 31 H 7.0104 0.9796 -0.8903 H 1 UNL1111111111 0.1526 32 H 6.6694 -2.0869 -0.6651 H 1 UNL1111111111 0.1098 33 H 8.0969 -1.1275 -0.1689 H 1 UNL1111111111 0.1353 34 H 6.7652 -1.5091 1.7576 H 1 UNL1111111111 0.2540 35 H 2.9897 2.4112 1.0564 H 1 UNL1111111111 0.1625 36 H 2.6925 -1.4719 -0.7823 H 1 UNL1111111111 0.1613 37 H 0.5278 2.6106 1.0592 H 1 UNL1111111111 0.1648 38 H 0.2180 -1.2794 -0.8103 H 1 UNL1111111111 0.1873 39 H -1.4899 2.9616 -0.0327 H 1 UNL1111111111 0.1832 40 H -4.5019 3.3814 -0.1583 H 1 UNL1111111111 0.1547 41 H -6.6121 -0.3882 -0.1486 H 1 UNL1111111111 0.1824 42 H -6.6300 2.0684 -0.2200 H 1 UNL1111111111 0.1611 43 H -2.5800 -2.3660 0.4952 H 1 UNL1111111111 0.3242 44 H -3.5205 -3.7914 0.3662 H 1 UNL1111111111 0.3109 @BOND 1 1 24 2 2 2 8 1 3 2 10 1 4 2 34 1 5 3 4 ar 6 3 14 1 7 3 18 ar 8 4 19 ar 9 5 24 am 10 5 43 1 11 5 44 1 12 6 7 1 13 6 8 1 14 6 11 1 15 6 25 1 16 7 9 1 17 7 26 1 18 7 27 1 19 8 28 1 20 8 29 1 21 9 10 1 22 9 30 1 23 9 31 1 24 10 32 1 25 10 33 1 26 11 12 ar 27 11 13 ar 28 12 15 ar 29 12 35 1 30 13 16 ar 31 13 36 1 32 14 15 ar 33 14 16 ar 34 15 37 1 35 16 38 1 36 17 18 ar 37 17 19 ar 38 17 21 ar 39 18 39 1 40 19 20 ar 41 20 22 ar 42 20 24 1 43 21 23 ar 44 21 40 1 45 22 23 ar 46 22 41 1 47 23 42 1