@MOLECULE rociletinib 68 71 0 0 0 SMALL GASTEIGER @ATOM 1 F 7.0963 0.5752 0.4833 F 1 UNL1111111111 -0.2052 2 F 6.0539 1.8827 -0.7855 F 1 UNL1111111111 -0.2283 3 F 5.6338 1.8580 1.2730 F 1 UNL1111111111 -0.2164 4 O -6.0860 0.8087 1.2880 O.2 1 UNL1111111111 -0.5478 5 O 0.4645 -3.0199 1.3533 O.3 1 UNL1111111111 -0.3146 6 O -0.5663 0.8982 2.8211 O.2 1 UNL1111111111 -0.4954 7 N -3.1943 -0.9078 -1.0288 N.pl3 1 UNL1111111111 -0.4473 8 N -5.6055 0.4250 -0.8825 N.am 1 UNL1111111111 -0.4809 9 N 2.0640 -2.8986 -0.7979 N.pl3 1 UNL1111111111 -0.4183 10 N 2.5521 -0.6213 -0.5048 N.ar 1 UNL1111111111 -0.6065 11 N 4.2569 -2.3169 -0.1658 N.ar 1 UNL1111111111 -0.5454 12 N 2.9794 1.6328 -0.2903 N.pl3 1 UNL1111111111 -0.4820 13 N -1.7614 1.0923 0.8829 N.am 1 UNL1111111111 -0.5864 14 C -3.6830 -0.3473 -2.2999 C.3 1 UNL1111111111 -0.1224 15 C -4.2574 -1.5508 -0.2206 C.3 1 UNL1111111111 -0.1288 16 C -4.7238 0.7695 -2.0062 C.3 1 UNL1111111111 -0.0906 17 C -5.6545 -1.0180 -0.6158 C.3 1 UNL1111111111 -0.0941 18 C -1.9483 -1.5768 -1.0414 C.ar 1 UNL1111111111 0.2759 19 C -5.7333 1.2735 0.2213 C.2 1 UNL1111111111 0.6006 20 C -1.4571 -2.0786 0.1811 C.ar 1 UNL1111111111 -0.3880 21 C -1.1422 -1.6299 -2.1902 C.ar 1 UNL1111111111 -0.3295 22 C -0.1442 -2.5273 0.2484 C.ar 1 UNL1111111111 0.2888 23 C -5.5328 2.7472 0.0222 C.3 1 UNL1111111111 -0.5271 24 C 0.1711 -2.0840 -2.1079 C.ar 1 UNL1111111111 -0.0063 25 C 0.6868 -2.5306 -0.8952 C.ar 1 UNL1111111111 -0.0131 26 C 2.9610 -1.9156 -0.4613 C.ar 1 UNL1111111111 0.5738 27 C -0.0756 -2.6371 2.6136 C.3 1 UNL1111111111 -0.1983 28 C 3.4711 0.3561 -0.2609 C.ar 1 UNL1111111111 0.5288 29 C 4.8326 0.0244 0.0090 C.ar 1 UNL1111111111 -0.5155 30 C 5.1469 -1.3520 0.0503 C.ar 1 UNL1111111111 0.2488 31 C 1.5875 1.8770 -0.5360 C.ar 1 UNL1111111111 0.2372 32 C 5.8714 1.0427 0.2408 C.3 1 UNL1111111111 0.6076 33 C 0.6309 1.3792 0.3495 C.ar 1 UNL1111111111 -0.2072 34 C 1.2292 2.6242 -1.6636 C.ar 1 UNL1111111111 -0.2443 35 C -0.7217 1.6072 0.0731 C.ar 1 UNL1111111111 0.2531 36 C -0.1214 2.8495 -1.9141 C.ar 1 UNL1111111111 -0.0773 37 C -1.0989 2.3446 -1.0640 C.ar 1 UNL1111111111 -0.2659 38 C -1.5973 0.7101 2.2152 C.2 1 UNL1111111111 0.5929 39 C -2.7923 0.0734 2.8273 C.2 1 UNL1111111111 -0.2888 40 C -3.9516 0.7102 2.9726 C.2 1 UNL1111111111 -0.1886 41 H -4.1233 -1.1245 -2.9601 H 1 UNL1111111111 0.1355 42 H -2.8309 0.1134 -2.8543 H 1 UNL1111111111 0.1639 43 H -4.0592 -1.2908 0.8486 H 1 UNL1111111111 0.1634 44 H -4.2364 -2.6577 -0.3056 H 1 UNL1111111111 0.1418 45 H -6.3842 -1.2256 0.2041 H 1 UNL1111111111 0.1767 46 H -6.0417 -1.5315 -1.5229 H 1 UNL1111111111 0.1459 47 H -5.3605 0.9242 -2.9087 H 1 UNL1111111111 0.1481 48 H -4.1905 1.7262 -1.8186 H 1 UNL1111111111 0.1442 49 H -2.0767 -2.0752 1.0693 H 1 UNL1111111111 0.1733 50 H -1.5127 -1.3008 -3.1545 H 1 UNL1111111111 0.1610 51 H -5.9628 3.1118 -0.9193 H 1 UNL1111111111 0.1754 52 H -4.4671 3.0188 0.0499 H 1 UNL1111111111 0.1806 53 H -6.0232 3.3055 0.8390 H 1 UNL1111111111 0.1910 54 H 0.8129 -2.0704 -2.9928 H 1 UNL1111111111 0.1706 55 H 2.2808 -3.8589 -0.5455 H 1 UNL1111111111 0.3331 56 H 0.6854 -3.0163 3.3102 H 1 UNL1111111111 0.1574 57 H -1.0372 -3.1255 2.7855 H 1 UNL1111111111 0.1271 58 H -0.1456 -1.5442 2.6968 H 1 UNL1111111111 0.1589 59 H 6.1666 -1.7091 0.2742 H 1 UNL1111111111 0.1866 60 H 3.5871 2.4383 -0.2429 H 1 UNL1111111111 0.3366 61 H 0.9406 0.7942 1.2196 H 1 UNL1111111111 0.2091 62 H 1.9882 3.0008 -2.3428 H 1 UNL1111111111 0.1646 63 H -0.4163 3.4227 -2.7918 H 1 UNL1111111111 0.1431 64 H -2.1472 2.5197 -1.2753 H 1 UNL1111111111 0.1436 65 H -2.5944 0.7744 0.3848 H 1 UNL1111111111 0.3331 66 H -2.6125 -0.9338 3.1994 H 1 UNL1111111111 0.1717 67 H -4.1369 1.7222 2.6349 H 1 UNL1111111111 0.1526 68 H -4.8267 0.2718 3.4393 H 1 UNL1111111111 0.1638 @BOND 1 1 32 1 2 2 32 1 3 3 32 1 4 4 19 2 5 5 22 1 6 5 27 1 7 6 38 2 8 7 14 1 9 7 15 1 10 7 18 1 11 8 16 1 12 8 17 1 13 8 19 am 14 9 25 1 15 9 26 1 16 9 55 1 17 10 26 ar 18 10 28 ar 19 11 26 ar 20 11 30 ar 21 12 28 1 22 12 31 1 23 12 60 1 24 13 35 1 25 13 38 am 26 13 65 1 27 14 16 1 28 14 41 1 29 14 42 1 30 15 17 1 31 15 43 1 32 15 44 1 33 16 47 1 34 16 48 1 35 17 45 1 36 17 46 1 37 18 20 ar 38 18 21 ar 39 19 23 1 40 20 22 ar 41 20 49 1 42 21 24 ar 43 21 50 1 44 22 25 ar 45 23 51 1 46 23 52 1 47 23 53 1 48 24 25 ar 49 24 54 1 50 27 56 1 51 27 57 1 52 27 58 1 53 28 29 ar 54 29 30 ar 55 29 32 1 56 30 59 1 57 31 33 ar 58 31 34 ar 59 33 35 ar 60 33 61 1 61 34 36 ar 62 34 62 1 63 35 37 ar 64 36 37 ar 65 36 63 1 66 37 64 1 67 38 39 1 68 39 40 2 69 39 66 1 70 40 67 1 71 40 68 1