@MOLECULE alectinib 70 75 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.2697 -1.2303 -0.0168 C.ar 1 UNL1111111111 -0.1113 2 C -7.9028 0.5721 0.1006 C.ar 1 UNL1111111111 -0.0253 3 C -7.5845 -0.8044 0.0361 C.ar 1 UNL1111111111 -0.1424 4 C -3.8271 -0.3328 -0.0478 C.ar 1 UNL1111111111 -0.2969 5 C -3.3405 0.9726 -0.0066 C.ar 1 UNL1111111111 0.1793 6 C 1.2547 -0.7551 -0.2263 C.ar 1 UNL1111111111 0.1621 7 C -0.6224 -2.2561 -0.2088 C.ar 1 UNL1111111111 -0.0896 8 C -1.5034 -1.1750 -0.1492 C.ar 1 UNL1111111111 -0.1795 9 C -1.8971 1.3643 -0.0282 C.3 1 UNL1111111111 0.0656 10 C -1.5761 2.1163 1.2751 C.3 1 UNL1111111111 -0.4471 11 C -1.6483 2.2553 -1.2567 C.3 1 UNL1111111111 -0.4467 12 C 1.6908 -3.9596 1.0868 C.3 1 UNL1111111111 -0.4265 13 C 5.2337 0.7779 -0.0156 C.3 1 UNL1111111111 0.0601 14 C 4.6063 0.4925 -1.3973 C.3 1 UNL1111111111 -0.2937 15 N -10.3824 1.2802 0.1838 N.1 1 UNL1111111111 -0.2467 16 C -9.2702 0.9605 0.1466 C.1 1 UNL1111111111 0.1174 17 C -6.9199 1.5569 0.1178 C.ar 1 UNL1111111111 -0.1571 18 C -5.5963 1.1224 0.0645 C.ar 1 UNL1111111111 0.0598 19 C -5.2556 -0.2697 -0.0044 C.ar 1 UNL1111111111 0.0355 20 N -4.4009 1.8620 0.0625 N.ar 1 UNL1111111111 -0.3634 21 C -1.0085 0.1329 -0.1170 C.ar 1 UNL1111111111 0.0381 22 C -2.9587 -1.4873 -0.1198 C.2 1 UNL1111111111 0.5085 23 O -3.3659 -2.6276 -0.1529 O.2 1 UNL1111111111 -0.4580 24 C 0.3715 0.3285 -0.1594 C.ar 1 UNL1111111111 -0.2656 25 C 0.7585 -2.0698 -0.2369 C.ar 1 UNL1111111111 -0.0268 26 C 1.6629 -3.2620 -0.2755 C.3 1 UNL1111111111 -0.2587 27 N 2.6818 -0.5734 -0.3038 N.pl3 1 UNL1111111111 -0.4361 28 C 3.2556 -0.3543 1.0496 C.3 1 UNL1111111111 -0.0923 29 C 4.7892 -0.3374 0.9577 C.3 1 UNL1111111111 -0.3372 30 C 3.0755 0.4895 -1.2609 C.3 1 UNL1111111111 -0.1037 31 N 6.6929 0.9537 -0.1686 N.3 1 UNL1111111111 -0.4444 32 C 7.2967 1.5960 1.0251 C.3 1 UNL1111111111 -0.1553 33 C 8.7676 1.9121 0.6923 C.3 1 UNL1111111111 -0.0417 34 O 9.4590 0.7239 0.3557 O.3 1 UNL1111111111 -0.3878 35 C 8.8915 0.0802 -0.7704 C.3 1 UNL1111111111 -0.0443 36 C 7.4238 -0.2944 -0.4862 C.3 1 UNL1111111111 -0.1518 37 H -6.0039 -2.2894 -0.0678 H 1 UNL1111111111 0.1884 38 H -8.3958 -1.5331 0.0273 H 1 UNL1111111111 0.1669 39 H -1.0345 -3.2723 -0.2323 H 1 UNL1111111111 0.1835 40 H -1.7711 1.4831 2.1523 H 1 UNL1111111111 0.1662 41 H -0.5211 2.4110 1.3210 H 1 UNL1111111111 0.1578 42 H -2.1720 3.0273 1.3818 H 1 UNL1111111111 0.1444 43 H -2.2831 3.1457 -1.2549 H 1 UNL1111111111 0.1440 44 H -0.6080 2.5986 -1.3021 H 1 UNL1111111111 0.1575 45 H -1.8467 1.7051 -2.1874 H 1 UNL1111111111 0.1667 46 H 0.6901 -4.2903 1.3889 H 1 UNL1111111111 0.1482 47 H 2.3412 -4.8407 1.0642 H 1 UNL1111111111 0.1420 48 H 2.0663 -3.2910 1.8692 H 1 UNL1111111111 0.1408 49 H 4.8329 1.7601 0.3557 H 1 UNL1111111111 0.1334 50 H 4.9311 1.2541 -2.1289 H 1 UNL1111111111 0.1532 51 H 4.9487 -0.4830 -1.7897 H 1 UNL1111111111 0.1552 52 H -7.1732 2.6118 0.1691 H 1 UNL1111111111 0.1668 53 H 0.7745 1.3391 -0.1317 H 1 UNL1111111111 0.1593 54 H 2.6949 -2.9640 -0.5683 H 1 UNL1111111111 0.1715 55 H 1.3320 -3.9701 -1.0622 H 1 UNL1111111111 0.1470 56 H 2.8849 0.5824 1.5175 H 1 UNL1111111111 0.1159 57 H 2.9252 -1.1977 1.6981 H 1 UNL1111111111 0.1478 58 H 5.1467 -1.3220 0.6004 H 1 UNL1111111111 0.1594 59 H 5.2279 -0.1867 1.9579 H 1 UNL1111111111 0.1411 60 H 2.7195 1.4988 -0.9650 H 1 UNL1111111111 0.1131 61 H 2.6082 0.2492 -2.2421 H 1 UNL1111111111 0.1470 62 H 6.7498 2.5365 1.2441 H 1 UNL1111111111 0.1391 63 H 7.2433 0.9576 1.9318 H 1 UNL1111111111 0.1265 64 H 8.8461 2.6351 -0.1387 H 1 UNL1111111111 0.1299 65 H 9.3235 2.2823 1.5705 H 1 UNL1111111111 0.1357 66 H 8.9781 0.7351 -1.6550 H 1 UNL1111111111 0.1297 67 H 9.5303 -0.8110 -0.8939 H 1 UNL1111111111 0.1366 68 H 7.3800 -1.0418 0.3341 H 1 UNL1111111111 0.1276 69 H 6.9715 -0.7595 -1.3869 H 1 UNL1111111111 0.1447 70 H -4.3381 2.8529 0.1035 H 1 UNL1111111111 0.3170 @BOND 1 1 3 ar 2 1 19 ar 3 1 37 1 4 2 3 ar 5 2 16 1 6 2 17 ar 7 3 38 1 8 4 5 ar 9 4 19 ar 10 4 22 1 11 5 9 1 12 5 20 ar 13 6 24 ar 14 6 25 ar 15 6 27 1 16 7 8 ar 17 7 25 ar 18 7 39 1 19 8 21 ar 20 8 22 1 21 9 10 1 22 9 11 1 23 9 21 1 24 10 40 1 25 10 41 1 26 10 42 1 27 11 43 1 28 11 44 1 29 11 45 1 30 12 26 1 31 12 46 1 32 12 47 1 33 12 48 1 34 13 14 1 35 13 29 1 36 13 31 1 37 13 49 1 38 14 30 1 39 14 50 1 40 14 51 1 41 15 16 3 42 17 18 ar 43 17 52 1 44 18 19 ar 45 18 20 ar 46 20 70 1 47 21 24 ar 48 22 23 2 49 24 53 1 50 25 26 1 51 26 54 1 52 26 55 1 53 27 28 1 54 27 30 1 55 28 29 1 56 28 56 1 57 28 57 1 58 29 58 1 59 29 59 1 60 30 60 1 61 30 61 1 62 31 32 1 63 31 36 1 64 32 33 1 65 32 62 1 66 32 63 1 67 33 34 1 68 33 64 1 69 33 65 1 70 34 35 1 71 35 36 1 72 35 66 1 73 35 67 1 74 36 68 1 75 36 69 1