57825792 -OEChem-04242404223D 85 86 0 1 0 0 0 0 0999 V2000 -0.8701 -3.2781 -1.2481 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 -1.3787 0.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5900 -0.9947 1.3865 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 0.3479 -1.6321 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4931 2.4006 -2.0172 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9430 1.6611 2.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0407 2.5020 -1.7406 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9340 -2.1141 -0.1105 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3941 -0.3232 0.5300 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8593 2.8959 0.4003 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6278 -1.6905 2.0403 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4690 -1.9169 -1.3133 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4662 -1.1110 -2.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 -1.4150 -1.9644 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2766 -1.3336 0.1060 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8351 -1.9623 0.9903 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8485 -0.1390 -2.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4695 -2.4181 -3.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -1.6792 0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7007 0.7495 -0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6921 -3.4698 1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2025 -0.9661 1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5744 -0.8779 0.3886 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4267 0.6128 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7368 1.8828 -0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 -3.9917 -2.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8277 0.3695 -0.4880 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0185 -0.2957 2.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1285 2.3583 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1633 1.5392 1.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8648 2.2427 1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7660 1.6967 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7175 -0.8192 1.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7693 2.5909 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1222 2.8918 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7303 -1.6410 1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5851 0.9989 -2.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 3.3635 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4141 2.4453 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4241 -2.1292 1.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5151 4.7577 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6619 -2.3620 2.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5086 -1.8498 -1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2518 -0.0499 -2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2236 -1.2829 -3.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1327 -1.8752 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0372 -0.2683 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7289 -1.5113 1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9039 -0.4165 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6107 0.4132 -2.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2666 -2.0683 -4.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5517 -2.5663 -2.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0157 -3.4015 -2.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4421 -2.1452 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 -4.0564 0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3237 -3.7248 1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3762 -3.7969 2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3824 -0.8751 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6380 -1.7486 -0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 -4.9836 -2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5973 -4.1211 -2.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8072 -3.4994 -3.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8657 0.2840 -0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7579 0.4922 2.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0372 0.1816 2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1312 -1.0275 3.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6646 -0.8932 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5192 2.6135 2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7019 1.9692 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5865 3.2299 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8148 -0.9856 2.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3748 -0.1206 2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9915 3.4971 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8237 2.0426 -2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4869 0.4642 -3.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8745 0.9835 -3.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 1.4755 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8867 -2.9422 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8842 5.4302 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5308 5.1611 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 4.7926 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5335 -2.1353 1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4129 -1.2836 2.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1163 -3.3388 2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2410 -1.5916 2.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 58 1 0 0 0 0 3 23 1 0 0 0 0 3 36 1 0 0 0 0 4 27 1 0 0 0 0 4 37 1 0 0 0 0 5 25 2 0 0 0 0 6 30 2 0 0 0 0 7 35 2 0 0 0 0 8 36 2 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 9 67 1 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 10 70 1 0 0 0 0 11 36 1 0 0 0 0 11 82 1 0 0 0 0 11 83 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 2 0 0 0 0 19 54 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 32 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 68 1 0 0 0 0 32 34 2 0 0 0 0 32 69 1 0 0 0 0 33 40 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 39 1 0 0 0 0 34 73 1 0 0 0 0 35 38 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 39 2 0 0 0 0 38 41 1 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 M END > 57825792 > 1 > 1 17 11 10 5 9 19 8 6 4 12 15 14 16 18 2 3 7 13 > 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 > 8.8 > 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings > 42 > 5 > 1 > 3 > 0 > 0 > 1 > 824 > 03725A0000000001 > 123.8444 > 71.069 > 10032420 55 17313096423833142233 10928967 22 18410851028080842676 11513181 2 17480002109067894068 11578080 2 15912769534489081640 12166972 35 17531251647440094788 12422481 6 18272942613398359853 131258 38 17823132488158971602 13383668 40 18114183065198240603 14279260 333 18042676201536710226 14395042 70 16765963916378177737 14840074 17 18409453570277178517 14955137 171 18341905060539279757 15001296 14 18198058282197437245 15021287 119 18413099567908978578 15274700 232 16250806250378145946 15297060 5 17560227021089312851 15968369 153 18056489567235649945 16112460 7 18342739633052390120 19319366 153 18040442109640284648 20764821 26 18410568514012339340 208703 8 18334293150050948362 21796203 349 18264510445766893040 25019877 29 17489866029312125622 392239 28 18114473257871671219 463206 1 18409161121716964204 50677037 204 18200010941981480400 563151 248 17915759754545879903 6287921 2 17772476685901972221 9896288 288 17914343368125302824 > 802.44 15.57 5.03 2.72 4.23 1.8 -0.99 -8.18 9.57 0.63 -0.54 -2.07 -1.55 -1.62 > 1643.273 > 457 > 2 5 10 $$$$