@MOLECULE rucaparib 42 45 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.8190 2.0510 0.7670 O.2 1 UNL1111111111 -0.3801 2 C -3.7646 1.7726 0.2189 C.2 1 UNL1111111111 0.2905 3 N -2.9772 2.8267 -0.1992 N.am 1 UNL1111111111 -0.5825 4 C -1.6597 2.7035 -0.8185 C.3 1 UNL1111111111 -0.2037 5 C -0.6277 2.0618 0.1375 C.3 1 UNL1111111111 -0.3683 6 C -0.7770 0.5957 0.1004 C.ar 1 UNL1111111111 0.0123 7 C -2.0402 -0.0814 0.0119 C.ar 1 UNL1111111111 -0.1425 8 C -3.3689 0.3544 0.0019 C.ar 1 UNL1111111111 0.2484 9 C -4.3831 -0.5807 -0.1255 C.ar 1 UNL1111111111 -0.4740 10 C -4.0542 -1.9477 -0.2361 C.ar 1 UNL1111111111 0.1786 11 F -5.0539 -2.8066 -0.3702 F 1 UNL1111111111 -0.0382 12 C -2.7637 -2.4454 -0.2021 C.ar 1 UNL1111111111 -0.4905 13 C -1.7523 -1.4852 -0.0690 C.ar 1 UNL1111111111 0.2503 14 N -0.3739 -1.6454 0.0063 N.ar 1 UNL1111111111 -0.4488 15 C 0.2154 -0.3728 0.0988 C.ar 1 UNL1111111111 -0.1647 16 C 1.6594 -0.2247 0.1896 C.ar 1 UNL1111111111 0.1631 17 C 2.3411 -0.7020 1.3114 C.ar 1 UNL1111111111 -0.2481 18 C 3.7207 -0.5412 1.4045 C.ar 1 UNL1111111111 -0.2944 19 C 2.3584 0.4154 -0.8379 C.ar 1 UNL1111111111 -0.1993 20 C 3.7364 0.5762 -0.7403 C.ar 1 UNL1111111111 -0.2759 21 C 4.4200 0.0985 0.3804 C.ar 1 UNL1111111111 0.1482 22 C 5.9089 0.2846 0.4862 C.3 1 UNL1111111111 -0.3366 23 N 6.5724 -0.2214 -0.7431 N.3 1 UNL1111111111 -0.5270 24 C 8.0151 -0.4414 -0.5193 C.3 1 UNL1111111111 -0.6179 25 H -3.2862 3.7595 0.0451 H 1 UNL1111111111 0.3884 26 H -1.7402 2.0944 -1.7504 H 1 UNL1111111111 0.1995 27 H -1.3157 3.7155 -1.1265 H 1 UNL1111111111 0.1815 28 H 0.3988 2.3711 -0.1467 H 1 UNL1111111111 0.1787 29 H -0.7733 2.4423 1.1728 H 1 UNL1111111111 0.2181 30 H -5.4303 -0.2616 -0.1161 H 1 UNL1111111111 0.2848 31 H -2.5422 -3.5048 -0.2715 H 1 UNL1111111111 0.2665 32 H 0.1229 -2.5043 -0.0446 H 1 UNL1111111111 0.4422 33 H 1.7915 -1.1875 2.1174 H 1 UNL1111111111 0.2282 34 H 1.8226 0.7824 -1.7129 H 1 UNL1111111111 0.2172 35 H 4.2490 -0.9137 2.2803 H 1 UNL1111111111 0.2143 36 H 4.2943 1.0696 -1.5387 H 1 UNL1111111111 0.2111 37 H 6.1466 1.3747 0.5613 H 1 UNL1111111111 0.2223 38 H 6.3071 -0.1845 1.4131 H 1 UNL1111111111 0.1897 39 H 6.1251 -1.0808 -1.0616 H 1 UNL1111111111 0.3705 40 H 8.4722 -0.7514 -1.4747 H 1 UNL1111111111 0.2253 41 H 8.4917 0.5083 -0.2246 H 1 UNL1111111111 0.2422 42 H 8.2493 -1.1999 0.2421 H 1 UNL1111111111 0.2209 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 25 1 6 4 5 1 7 4 26 1 8 4 27 1 9 5 6 1 10 5 28 1 11 5 29 1 12 6 7 ar 13 6 15 ar 14 7 8 ar 15 7 13 ar 16 8 9 ar 17 9 10 ar 18 9 30 1 19 10 11 1 20 10 12 ar 21 12 13 ar 22 12 31 1 23 13 14 ar 24 14 15 ar 25 14 32 1 26 15 16 1 27 16 17 ar 28 16 19 ar 29 17 18 ar 30 17 33 1 31 18 21 ar 32 18 35 1 33 19 20 ar 34 19 34 1 35 20 21 ar 36 20 36 1 37 21 22 1 38 22 23 1 39 22 37 1 40 22 38 1 41 23 24 1 42 23 39 1 43 24 40 1 44 24 41 1 45 24 42 1