@MOLECULE 3-{3-[(4-azidophenyl)sulfonyl]-1-(4-hydroxy-3-iodobenzyl)-5-isopropyl-1h-indol-2-yl}-2,2-dimethylpropanoic acid 69 72 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 I -2.5262 2.2676 -1.0568 I 1 UNL1 0.0368 2 S 1.5950 -2.5678 -0.9696 S.O2 1 UNL1 2.2882 3 O 2.0489 -3.8396 -0.4409 O.2 1 UNL1 -0.9147 4 O 2.1879 -2.0413 -2.1916 O.2 1 UNL1 -0.9439 5 O 5.2389 1.7696 -2.0920 O.3 1 UNL1 -0.5872 6 O 6.7501 0.1435 -2.1198 O.2 1 UNL1 -0.4967 7 O -2.3657 4.9863 0.7077 O.3 1 UNL1 -0.4492 8 N 2.1621 0.6067 1.3277 N.ar 1 UNL1 -0.3105 9 N -4.3203 -3.0272 -1.3998 N.2 1 UNL1 -0.4384 10 N -5.1141 -2.1577 -1.8202 N.2 1 UNL1 0.4314 11 N -6.0047 -1.5323 -2.1388 N.2 1 UNL1 -0.1619 12 C 2.4365 -0.1462 0.1806 C.ar 1 UNL1 0.2664 13 C 3.3763 0.3404 -0.8577 C.3 1 UNL1 -0.3359 14 C 1.7042 -1.3298 0.2275 C.ar 1 UNL1 -0.5676 15 C 4.8507 -0.0161 -0.5639 C.3 1 UNL1 0.0680 16 C 0.9290 -1.3183 1.4402 C.ar 1 UNL1 0.0036 17 C 1.2008 -0.0810 2.0957 C.ar 1 UNL1 0.0646 18 C 2.3816 2.0400 1.4819 C.3 1 UNL1 -0.0791 19 C 0.0035 -2.1935 2.0102 C.ar 1 UNL1 -0.1641 20 C 5.0647 -1.5285 -0.5673 C.3 1 UNL1 -0.4682 21 C 5.3528 0.5939 0.7490 C.3 1 UNL1 -0.4704 22 C -0.6675 -1.8133 3.1636 C.ar 1 UNL1 -0.0025 23 C 0.5600 0.2886 3.2795 C.ar 1 UNL1 -0.1805 24 C -1.7462 -2.6963 3.7382 C.3 1 UNL1 -0.0748 25 C 5.7271 0.5721 -1.6611 C.2 1 UNL1 0.6151 26 C -0.3816 -0.5848 3.7955 C.ar 1 UNL1 -0.1642 27 C -0.1533 -2.7086 -1.2185 C.ar 1 UNL1 -0.4099 28 C 1.1198 2.8356 1.2527 C.ar 1 UNL1 -0.1176 29 C -2.9376 -2.7265 2.7697 C.3 1 UNL1 -0.4484 30 C -1.2162 -4.1120 3.9966 C.3 1 UNL1 -0.4470 31 C -0.8177 -3.8619 -0.7996 C.ar 1 UNL1 -0.0365 32 C -0.8646 -1.6528 -1.7791 C.ar 1 UNL1 -0.0135 33 C 0.1335 2.3729 0.3789 C.ar 1 UNL1 -0.0880 34 C 0.9403 4.0381 1.9374 C.ar 1 UNL1 -0.0803 35 C -2.2021 -3.9419 -0.8779 C.ar 1 UNL1 -0.2200 36 C -2.2530 -1.7148 -1.8748 C.ar 1 UNL1 -0.2789 37 C -1.0482 3.0853 0.2082 C.ar 1 UNL1 -0.1682 38 C -0.2226 4.7760 1.7565 C.ar 1 UNL1 -0.2896 39 C -2.9195 -2.8526 -1.4025 C.ar 1 UNL1 0.2203 40 C -1.2166 4.2935 0.8964 C.ar 1 UNL1 0.2885 41 H 3.2710 1.4373 -1.0131 H 1 UNL1 0.1745 42 H 3.1010 -0.0977 -1.8591 H 1 UNL1 0.2280 43 H 3.1781 2.3843 0.7739 H 1 UNL1 0.1747 44 H 2.7813 2.2229 2.5111 H 1 UNL1 0.1613 45 H -0.1949 -3.1626 1.5553 H 1 UNL1 0.1704 46 H 6.1290 -1.7919 -0.5142 H 1 UNL1 0.1620 47 H 4.5655 -2.0122 0.2821 H 1 UNL1 0.1689 48 H 4.6706 -1.9952 -1.4860 H 1 UNL1 0.1873 49 H 5.2845 1.6867 0.7504 H 1 UNL1 0.1480 50 H 6.4031 0.3309 0.9360 H 1 UNL1 0.1621 51 H 4.7774 0.2137 1.6039 H 1 UNL1 0.1682 52 H 0.7796 1.2336 3.7652 H 1 UNL1 0.1566 53 H -2.0983 -2.2746 4.7141 H 1 UNL1 0.1376 54 H -0.9176 -0.3176 4.7052 H 1 UNL1 0.1551 55 H -3.3099 -1.7152 2.5698 H 1 UNL1 0.1475 56 H -3.7657 -3.3157 3.1760 H 1 UNL1 0.1461 57 H -2.6636 -3.1660 1.8030 H 1 UNL1 0.1506 58 H -0.9464 -4.6235 3.0657 H 1 UNL1 0.1503 59 H -1.9661 -4.7275 4.5041 H 1 UNL1 0.1439 60 H -0.3186 -4.0878 4.6256 H 1 UNL1 0.1477 61 H -0.2552 -4.7183 -0.4007 H 1 UNL1 0.1822 62 H -0.3508 -0.7606 -2.1538 H 1 UNL1 0.1664 63 H 0.2976 1.4320 -0.1582 H 1 UNL1 0.1797 64 H 1.7094 4.4034 2.6195 H 1 UNL1 0.1603 65 H 5.7810 2.1857 -2.8042 H 1 UNL1 0.3565 66 H -2.7333 -4.8309 -0.5408 H 1 UNL1 0.1760 67 H -2.8009 -0.8870 -2.3122 H 1 UNL1 0.1609 68 H -0.3641 5.7158 2.2832 H 1 UNL1 0.1677 69 H -2.3902 5.8229 1.2379 H 1 UNL1 0.3342 @BOND 1 65 5 1 2 67 36 1 3 4 2 2 4 62 32 1 5 11 10 2 6 6 25 2 7 5 25 1 8 36 32 ar 9 36 39 ar 10 42 13 1 11 10 9 2 12 32 27 ar 13 25 15 1 14 48 20 1 15 39 9 1 16 39 35 ar 17 27 2 1 18 27 31 ar 19 1 37 1 20 41 13 1 21 2 3 2 22 2 14 1 23 35 31 ar 24 35 66 1 25 13 15 1 26 13 12 1 27 31 61 1 28 20 15 1 29 20 46 1 30 20 47 1 31 15 21 1 32 63 33 1 33 12 14 ar 34 12 8 ar 35 37 33 ar 36 37 40 ar 37 14 16 ar 38 33 28 ar 39 7 40 1 40 7 69 1 41 21 49 1 42 21 50 1 43 21 51 1 44 43 18 1 45 40 38 ar 46 28 18 1 47 28 34 ar 48 8 18 1 49 8 17 ar 50 16 19 ar 51 16 17 ar 52 18 44 1 53 45 19 1 54 38 34 ar 55 38 68 1 56 57 29 1 57 34 64 1 58 19 22 ar 59 17 23 ar 60 55 29 1 61 29 56 1 62 29 24 1 63 58 30 1 64 22 24 1 65 22 26 ar 66 23 52 1 67 23 26 ar 68 24 30 1 69 24 53 1 70 26 54 1 71 30 59 1 72 30 60 1