70483310 -OEChem-04252407363D 64 66 0 1 0 0 0 0 0999 V2000 -8.8334 -1.4548 1.5474 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2244 0.2000 1.2741 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8575 -0.1048 -1.4269 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8744 1.6042 0.8091 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0408 -0.1392 0.1561 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0049 -0.7290 -0.1202 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8748 1.2498 1.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5063 1.6691 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5063 -0.1115 1.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1244 0.3215 -0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2404 2.8804 1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8884 3.0436 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8871 1.9440 0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0152 -1.0826 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 2.1401 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9566 -0.7847 -1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0442 -2.3212 0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4704 1.0852 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9272 -1.7256 -1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0147 -3.2622 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9560 -2.9644 -0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8180 1.1322 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7817 0.1793 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1138 2.1304 -1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0411 0.2244 -0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3730 2.1752 -1.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3368 1.2224 -1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3156 -0.8468 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0551 -2.0315 0.0028 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1232 -2.5786 -0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0650 -3.0649 2.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6594 2.0167 1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4062 1.1919 2.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7727 1.9224 -1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2842 2.4445 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3038 -0.2855 2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7532 -0.9006 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3355 -0.4282 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6353 0.4406 -1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8931 3.7305 0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0479 2.9350 2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4692 4.0152 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 3.0837 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2911 0.9574 0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 1.9464 1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2644 2.0824 -1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8465 3.1267 0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9598 0.1799 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3185 -2.5929 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6622 -1.4928 -2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0357 -4.2280 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7116 -3.6970 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5610 -0.6029 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3964 2.8923 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6025 2.9527 -2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2863 1.3237 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7106 -1.4192 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3300 -2.8223 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9046 -1.8401 -1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6738 -2.8539 -1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6003 -3.4779 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4627 -2.9138 3.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1121 -3.5939 2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7792 -3.6750 1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 31 1 0 0 0 0 2 18 2 0 0 0 0 3 28 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 25 1 0 0 0 0 6 28 1 0 0 0 0 6 57 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 48 1 0 0 0 0 17 20 2 0 0 0 0 17 49 1 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 24 26 2 0 0 0 0 24 54 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 M END > 70483310 > 1.4 > 2 10 59 58 27 25 29 78 20 42 30 3 18 68 86 38 34 79 57 8 54 12 32 81 4 37 35 6 67 15 85 62 11 33 90 1 75 71 43 89 94 24 13 31 69 22 93 5 9 49 45 51 61 60 76 14 56 74 21 83 64 40 92 7 48 88 70 50 55 16 65 84 47 72 26 44 19 52 77 91 53 41 66 73 82 63 39 36 17 23 28 87 46 80 > 38 1 -0.46 10 0.37 11 0.27 14 0.1 15 0.06 16 -0.15 17 -0.15 18 0.42 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 0.12 26 -0.15 27 -0.15 28 0.57 29 0.29 3 -0.57 31 0.23 4 -0.81 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.37 6 -0.55 7 0.27 8 0.27 9 0.37 > 12.2 > 10 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 31 hydrophobe 1 4 cation 1 5 cation 1 6 donor 6 14 16 17 19 20 21 rings 6 22 23 24 25 26 27 rings 6 4 5 7 8 9 10 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 04337D6E00000002 > 89.1026 > 50.748 > 10258705 36 18334582390656695251 10280341 67 11671791447048860931 10533779 1 11242261783666327494 10740516 88 18410299098665745683 11386260 185 17168147879474964748 11408170 108 18340764958146832319 11421887 45 10954323899230848446 11456790 92 16558752316759081075 11578821 258 8214148465106547471 11761917 87 18412833503680919867 11828532 37 18409735075582241702 12124843 1 17968099652044532406 12522641 68 12324254849463913192 12539765 74 12180382632346514153 12592606 108 18413388722197342052 13383665 225 16082195318029456381 13530399 1 12180387021945795223 13627175 4 18059851787635268830 13668630 136 18411694370779676344 13782708 43 18340197609582299933 14359421 15 18188489069640857946 14617042 71 10665224835192102511 14931854 50 17968942977510087370 14965480 1 18041572437638740819 15131766 46 11458430171469027760 15145347 29 18197787798643859375 15183329 4 16877941599371174076 15350500 55 8790882986539261516 15510800 12 17917716760699670222 15684393 108 18335704983432737308 16067689 68 17988653973911184025 16993089 31 18409443696352515543 17134984 74 18260264123945109754 17852330 53 14548191878907262774 1818759 1 18413111657999167535 19841028 212 18273493490214419714 20105231 36 18335142021021817883 20165401 70 18130219453750124607 2026 5 18341330011352451102 20721686 146 11098158652112271522 20982279 24 18260842518332220851 21130935 74 18057037133217434649 21130971 5 18261121802796586435 21585482 111 9079107882982986850 21585482 310 18131073714809213068 21781051 124 18040999596142150299 22899556 105 18187920642917779922 24771293 8 9655567513487310000 2851757 41 18201162058095576726 3504750 166 17918266550731559845 3918712 181 7925621220772683582 406291 66 18201717336714439902 4169191 19 10881397609032060247 4258327 124 12901547953543703969 4330586 98 18260843588116180102 5718773 13 18200590294852763596 6289498 60 12967134938748000667 > 615.13 37.31 3.92 1.7 10.55 1.07 0.36 45.03 -3.98 -1.79 0.48 1.41 0.2 5.2 > 1261.392 > 355.6 > 2 5 10 $$$$