@MOLECULE 5-[(2-{[5-(3,5-difluorophenoxy)-3-hydroxy-4-({3-[methyl(methylsulfonyl)amino]-5-[(1-phenylethyl)carbamoyl]benzoyl}amino)pentanoyl]amino}-3-methylbutanoyl)amino]isophthalic acid 107 110 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.8340 -3.1479 -2.7627 O.2 1 UNL111111111 -0.5364 2 C 4.0504 -2.4430 -2.1556 C.2 1 UNL111111111 0.5863 3 N 3.0082 -1.8233 -2.8079 N.am 1 UNL111111111 -0.6093 4 C 2.8818 -1.9396 -4.2729 C.3 1 UNL111111111 0.1160 5 C 1.5668 -1.3370 -4.7145 C.ar 1 UNL111111111 -0.0419 6 C 0.7208 -2.0761 -5.5412 C.ar 1 UNL111111111 -0.1588 7 C -0.4702 -1.5143 -5.9971 C.ar 1 UNL111111111 -0.1345 8 C -0.8212 -0.2190 -5.6272 C.ar 1 UNL111111111 -0.1558 9 C 0.0195 0.5164 -4.7928 C.ar 1 UNL111111111 -0.1411 10 C 1.2136 -0.0386 -4.3403 C.ar 1 UNL111111111 -0.1680 11 C 4.0358 -1.2175 -4.9883 C.3 1 UNL111111111 -0.4744 12 C 4.1782 -2.2032 -0.6850 C.ar 1 UNL111111111 -0.0843 13 C 4.9732 -3.0979 0.0220 C.ar 1 UNL111111111 -0.1497 14 C 5.1761 -2.9300 1.4080 C.ar 1 UNL111111111 0.2278 15 N 6.0877 -3.7624 2.0802 N.pl3 1 UNL111111111 -0.7259 16 C 6.4391 -3.3832 3.4595 C.3 1 UNL111111111 -0.2313 17 S 6.1660 -5.4962 1.7179 S.O2 1 UNL111111111 2.3620 18 O 4.9690 -5.8326 0.9994 O.2 1 UNL111111111 -0.8804 19 C 7.5531 -5.5693 0.6241 C.3 1 UNL111111111 -0.7436 20 O 6.5143 -6.1324 2.9624 O.2 1 UNL111111111 -0.8975 21 C 4.5234 -1.8648 2.0534 C.ar 1 UNL111111111 -0.1876 22 C 3.5686 -1.1235 -0.0464 C.ar 1 UNL111111111 -0.1693 23 C 3.7383 -0.9708 1.3269 C.ar 1 UNL111111111 -0.0921 24 C 3.0761 0.1119 2.1045 C.2 1 UNL111111111 0.5788 25 O 3.0857 0.1444 3.3201 O.2 1 UNL111111111 -0.5322 26 N 2.3267 1.0485 1.4033 N.am 1 UNL111111111 -0.5909 27 C 1.6404 2.0967 2.1560 C.3 1 UNL111111111 0.0059 28 C 2.5432 3.3340 2.3184 C.3 1 UNL111111111 -0.0827 29 O 2.8696 3.7060 0.9728 O.3 1 UNL111111111 -0.3356 30 C 3.7071 4.7535 0.8143 C.ar 1 UNL111111111 0.3418 31 C 3.9310 5.0838 -0.5340 C.ar 1 UNL111111111 -0.3690 32 C 4.7961 6.1378 -0.7977 C.ar 1 UNL111111111 0.3069 33 F 5.0200 6.4632 -2.0594 F 1 UNL111111111 -0.1612 34 C 5.4457 6.8723 0.1990 C.ar 1 UNL111111111 -0.3721 35 C 5.1783 6.4972 1.5124 C.ar 1 UNL111111111 0.3144 36 F 5.7693 7.1672 2.4868 F 1 UNL111111111 -0.1625 37 C 4.3210 5.4526 1.8575 C.ar 1 UNL111111111 -0.4096 38 C 0.3166 2.4995 1.4375 C.3 1 UNL111111111 0.1541 39 O -0.3384 3.4146 2.2775 O.3 1 UNL111111111 -0.5324 40 C -0.5604 1.2754 1.1532 C.3 1 UNL111111111 -0.4251 41 C -1.6718 1.6419 0.1957 C.2 1 UNL111111111 0.6019 42 O -1.6909 2.6376 -0.4935 O.2 1 UNL111111111 -0.5239 43 N -2.7099 0.7289 0.1531 N.am 1 UNL111111111 -0.6102 44 C -3.8713 0.9592 -0.6990 C.3 1 UNL111111111 -0.0041 45 C -3.7331 0.3820 -2.1401 C.3 1 UNL111111111 -0.0828 46 C -2.7900 1.2659 -2.9553 C.3 1 UNL111111111 -0.4516 47 C -3.2408 -1.0641 -2.1292 C.3 1 UNL111111111 -0.4554 48 C -5.0430 0.2411 -0.0100 C.2 1 UNL111111111 0.5505 49 O -4.8806 -0.7441 0.6750 O.2 1 UNL111111111 -0.5038 50 N -6.3068 0.7829 -0.2163 N.am 1 UNL111111111 -0.5708 51 C -7.4668 0.1749 0.3265 C.ar 1 UNL111111111 0.1550 52 C -8.6578 0.2188 -0.4080 C.ar 1 UNL111111111 -0.1269 53 C -9.8085 -0.3749 0.1148 C.ar 1 UNL111111111 -0.1422 54 C -11.0293 -0.3251 -0.7060 C.2 1 UNL111111111 0.6423 55 O -11.1575 0.1535 -1.8045 O.2 1 UNL111111111 -0.5021 56 O -12.0830 -0.9090 -0.0800 O.3 1 UNL111111111 -0.5469 57 C -7.4362 -0.4540 1.5810 C.ar 1 UNL111111111 -0.0726 58 C -8.5992 -1.0377 2.0809 C.ar 1 UNL111111111 -0.1461 59 C -9.7930 -1.0070 1.3571 C.ar 1 UNL111111111 -0.0269 60 C -8.5166 -1.6894 3.3987 C.2 1 UNL111111111 0.6396 61 O -7.5580 -1.7764 4.1216 O.2 1 UNL111111111 -0.4853 62 O -9.7114 -2.2220 3.7697 O.3 1 UNL111111111 -0.5523 63 H 2.3289 -1.2630 -2.3265 H 1 UNL111111111 0.3138 64 H 2.9307 -3.0372 -4.5277 H 1 UNL111111111 0.1614 65 H 0.9881 -3.0898 -5.8363 H 1 UNL111111111 0.1570 66 H -1.1235 -2.0895 -6.6531 H 1 UNL111111111 0.1522 67 H -1.7474 0.2196 -5.9930 H 1 UNL111111111 0.1505 68 H -0.2521 1.5300 -4.4997 H 1 UNL111111111 0.1550 69 H 1.8769 0.5524 -3.7115 H 1 UNL111111111 0.1547 70 H 3.9308 -1.2962 -6.0756 H 1 UNL111111111 0.1547 71 H 4.0797 -0.1556 -4.7294 H 1 UNL111111111 0.1525 72 H 5.0019 -1.6684 -4.7141 H 1 UNL111111111 0.1775 73 H 5.4276 -3.9268 -0.5303 H 1 UNL111111111 0.1910 74 H 5.6057 -3.5056 4.1753 H 1 UNL111111111 0.1453 75 H 7.2797 -4.0002 3.8306 H 1 UNL111111111 0.1659 76 H 6.7782 -2.3311 3.4850 H 1 UNL111111111 0.1491 77 H 8.3456 -4.8586 0.8984 H 1 UNL111111111 0.1938 78 H 8.0138 -6.5673 0.6264 H 1 UNL111111111 0.1936 79 H 7.2777 -5.3509 -0.4198 H 1 UNL111111111 0.2012 80 H 4.6067 -1.7237 3.1347 H 1 UNL111111111 0.1875 81 H 2.9707 -0.4168 -0.6141 H 1 UNL111111111 0.1510 82 H 2.4970 1.2357 0.4273 H 1 UNL111111111 0.3184 83 H 1.3976 1.7115 3.1893 H 1 UNL111111111 0.1807 84 H 2.0023 4.1660 2.8063 H 1 UNL111111111 0.1595 85 H 3.4686 3.0845 2.8679 H 1 UNL111111111 0.1481 86 H 3.4308 4.5288 -1.3242 H 1 UNL111111111 0.1977 87 H 6.1203 7.6908 -0.0413 H 1 UNL111111111 0.2000 88 H 4.1451 5.2069 2.8994 H 1 UNL111111111 0.1913 89 H 0.5017 3.1064 0.5154 H 1 UNL111111111 0.1863 90 H -0.6909 2.9889 3.0868 H 1 UNL111111111 0.3111 91 H 0.0443 0.4506 0.7151 H 1 UNL111111111 0.1937 92 H -0.9654 0.8652 2.1014 H 1 UNL111111111 0.1756 93 H -2.6874 -0.1566 0.6455 H 1 UNL111111111 0.3355 94 H -4.0509 2.0691 -0.7705 H 1 UNL111111111 0.1797 95 H -4.7459 0.4113 -2.6149 H 1 UNL111111111 0.1330 96 H -1.7729 1.2609 -2.5398 H 1 UNL111111111 0.1638 97 H -2.7240 0.9236 -3.9938 H 1 UNL111111111 0.1445 98 H -3.1122 2.3138 -2.9654 H 1 UNL111111111 0.1531 99 H -3.8856 -1.7114 -1.5204 H 1 UNL111111111 0.1593 100 H -3.2210 -1.4815 -3.1430 H 1 UNL111111111 0.1511 101 H -2.2228 -1.1445 -1.7307 H 1 UNL111111111 0.1527 102 H -6.4418 1.5661 -0.8425 H 1 UNL111111111 0.3215 103 H -8.6964 0.7016 -1.3884 H 1 UNL111111111 0.1824 104 H -12.9143 -0.8930 -0.6186 H 1 UNL111111111 0.3589 105 H -6.5086 -0.4959 2.1699 H 1 UNL111111111 0.2106 106 H -10.7018 -1.4734 1.7591 H 1 UNL111111111 0.2009 107 H -9.6786 -2.6720 4.6513 H 1 UNL111111111 0.3585 @BOND 1 1 2 2 2 2 3 am 3 2 12 1 4 3 4 1 5 3 63 1 6 4 5 1 7 4 11 1 8 4 64 1 9 5 6 ar 10 5 10 ar 11 6 7 ar 12 6 65 1 13 7 8 ar 14 7 66 1 15 8 9 ar 16 8 67 1 17 9 10 ar 18 9 68 1 19 10 69 1 20 11 70 1 21 11 71 1 22 11 72 1 23 12 13 ar 24 12 22 ar 25 13 14 ar 26 13 73 1 27 14 15 1 28 14 21 ar 29 15 16 1 30 15 17 1 31 16 74 1 32 16 75 1 33 16 76 1 34 17 18 2 35 17 19 1 36 17 20 2 37 19 77 1 38 19 78 1 39 19 79 1 40 21 23 ar 41 21 80 1 42 22 23 ar 43 22 81 1 44 23 24 1 45 24 25 2 46 24 26 am 47 26 27 1 48 26 82 1 49 27 28 1 50 27 38 1 51 27 83 1 52 28 29 1 53 28 84 1 54 28 85 1 55 29 30 1 56 30 31 ar 57 30 37 ar 58 31 32 ar 59 31 86 1 60 32 33 1 61 32 34 ar 62 34 35 ar 63 34 87 1 64 35 36 1 65 35 37 ar 66 37 88 1 67 38 39 1 68 38 40 1 69 38 89 1 70 39 90 1 71 40 41 1 72 40 91 1 73 40 92 1 74 41 42 2 75 41 43 am 76 43 44 1 77 43 93 1 78 44 45 1 79 44 48 1 80 44 94 1 81 45 46 1 82 45 47 1 83 45 95 1 84 46 96 1 85 46 97 1 86 46 98 1 87 47 99 1 88 47 100 1 89 47 101 1 90 48 49 2 91 48 50 am 92 50 51 1 93 50 102 1 94 51 52 ar 95 51 57 ar 96 52 53 ar 97 52 103 1 98 53 54 1 99 53 59 ar 100 54 55 2 101 54 56 1 102 56 104 1 103 57 58 ar 104 57 105 1 105 58 59 ar 106 58 60 1 107 59 106 1 108 60 61 2 109 60 62 1 110 62 107 1