@MOLECULE 3-[(1s,2r,3r)-2-(1h-indol-3-ylmethyl)-6-isopropylidene-2,3-dimethylcyclohexyl]propanoic acid 57 59 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4411 -3.0274 0.8971 O.3 1 UNL1111111111 -0.5782 2 O 4.8365 -0.9871 1.6917 O.2 1 UNL1111111111 -0.5170 3 N -3.0841 0.1323 2.4398 N.ar 1 UNL1111111111 -0.3853 4 C 0.5463 1.7902 0.3106 C.3 1 UNL1111111111 0.0904 5 C 0.9707 0.3017 0.1233 C.3 1 UNL1111111111 -0.1308 6 C 1.3940 2.6967 -0.6252 C.3 1 UNL1111111111 -0.1011 7 C 1.2579 2.2548 -2.0912 C.3 1 UNL1111111111 -0.2780 8 C -0.9621 1.9399 -0.0260 C.3 1 UNL1111111111 -0.2890 9 C 0.9084 -0.1122 -1.3236 C.2 1 UNL1111111111 -0.0632 10 C 1.6574 0.7854 -2.2640 C.3 1 UNL1111111111 -0.2736 11 C 0.7842 2.2175 1.7696 C.3 1 UNL1111111111 -0.4683 12 C 2.3846 0.0181 0.6740 C.3 1 UNL1111111111 -0.2601 13 C 1.0338 4.1830 -0.5138 C.3 1 UNL1111111111 -0.4570 14 C -1.8751 1.0780 0.7538 C.ar 1 UNL1111111111 -0.0768 15 C 0.2944 -1.2349 -1.7362 C.2 1 UNL1111111111 0.0042 16 C 2.7294 -1.4693 0.5551 C.3 1 UNL1111111111 -0.3479 17 C -2.7375 0.0731 0.1847 C.ar 1 UNL1111111111 -0.0974 18 C -2.1236 1.1012 2.1160 C.ar 1 UNL1111111111 -0.0633 19 C -0.3826 -2.2035 -0.8229 C.3 1 UNL1111111111 -0.4571 20 C 0.2529 -1.6430 -3.1772 C.3 1 UNL1111111111 -0.4475 21 C -3.4790 -0.5018 1.2656 C.ar 1 UNL1111111111 0.1135 22 C 4.0857 -1.7296 1.1160 C.2 1 UNL1111111111 0.6503 23 C -2.9666 -0.3832 -1.1172 C.ar 1 UNL1111111111 -0.0874 24 C -4.4182 -1.5229 1.0608 C.ar 1 UNL1111111111 -0.2274 25 C -3.8986 -1.3851 -1.3176 C.ar 1 UNL1111111111 -0.2114 26 C -4.6131 -1.9500 -0.2388 C.ar 1 UNL1111111111 -0.1069 27 H 0.2438 -0.3055 0.7266 H 1 UNL1111111111 0.1544 28 H 2.4645 2.5788 -0.3232 H 1 UNL1111111111 0.1366 29 H 1.8906 2.8925 -2.7357 H 1 UNL1111111111 0.1309 30 H 0.2217 2.4077 -2.4457 H 1 UNL1111111111 0.1396 31 H -1.1001 1.7316 -1.1108 H 1 UNL1111111111 0.1588 32 H -1.2577 3.0030 0.1088 H 1 UNL1111111111 0.1539 33 H 2.7469 0.6673 -2.0813 H 1 UNL1111111111 0.1450 34 H 1.5088 0.4955 -3.3219 H 1 UNL1111111111 0.1383 35 H 0.2189 3.1220 2.0162 H 1 UNL1111111111 0.1437 36 H 0.4765 1.4336 2.4701 H 1 UNL1111111111 0.1480 37 H 1.8406 2.4346 1.9624 H 1 UNL1111111111 0.1478 38 H 3.1375 0.6279 0.1385 H 1 UNL1111111111 0.1507 39 H 2.4547 0.3281 1.7353 H 1 UNL1111111111 0.1545 40 H 1.7117 4.7951 -1.1188 H 1 UNL1111111111 0.1391 41 H 0.0155 4.3854 -0.8615 H 1 UNL1111111111 0.1447 42 H 1.1096 4.5400 0.5185 H 1 UNL1111111111 0.1450 43 H 1.9726 -2.0950 1.0770 H 1 UNL1111111111 0.1839 44 H 2.6791 -1.8018 -0.5077 H 1 UNL1111111111 0.1925 45 H -1.7025 1.7281 2.8779 H 1 UNL1111111111 0.1670 46 H -1.3527 -2.5304 -1.2276 H 1 UNL1111111111 0.1603 47 H 0.2326 -3.1015 -0.6768 H 1 UNL1111111111 0.1532 48 H -0.6048 -1.7851 0.1699 H 1 UNL1111111111 0.1582 49 H -0.2583 -2.6023 -3.3281 H 1 UNL1111111111 0.1492 50 H -0.2804 -0.8995 -3.7859 H 1 UNL1111111111 0.1510 51 H 1.2633 -1.7559 -3.5944 H 1 UNL1111111111 0.1495 52 H -3.4549 -0.0360 3.3433 H 1 UNL1111111111 0.3112 53 H -2.4077 0.0435 -1.9476 H 1 UNL1111111111 0.1560 54 H -4.9667 -1.9520 1.8901 H 1 UNL1111111111 0.1539 55 H -4.0937 -1.7521 -2.3221 H 1 UNL1111111111 0.1499 56 H -5.3347 -2.7386 -0.4464 H 1 UNL1111111111 0.1462 57 H 5.3324 -3.2603 1.2478 H 1 UNL1111111111 0.3532 @BOND 1 1 22 1 2 1 57 1 3 2 22 2 4 3 18 ar 5 3 21 ar 6 3 52 1 7 4 5 1 8 4 6 1 9 4 8 1 10 4 11 1 11 5 9 1 12 5 12 1 13 5 27 1 14 6 7 1 15 6 13 1 16 6 28 1 17 7 10 1 18 7 29 1 19 7 30 1 20 8 14 1 21 8 31 1 22 8 32 1 23 9 10 1 24 9 15 2 25 10 33 1 26 10 34 1 27 11 35 1 28 11 36 1 29 11 37 1 30 12 16 1 31 12 38 1 32 12 39 1 33 13 40 1 34 13 41 1 35 13 42 1 36 14 17 ar 37 14 18 ar 38 15 19 1 39 15 20 1 40 16 22 1 41 16 43 1 42 16 44 1 43 17 21 ar 44 17 23 ar 45 18 45 1 46 19 46 1 47 19 47 1 48 19 48 1 49 20 49 1 50 20 50 1 51 20 51 1 52 21 24 ar 53 23 25 ar 54 23 53 1 55 24 26 ar 56 24 54 1 57 25 26 ar 58 25 55 1 59 26 56 1