37459 -OEChem-04192411343D 58 62 0 1 0 0 0 0 0999 V2000 3.9519 -0.9196 1.5381 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8819 -1.1430 -0.2409 N 0 0 1 0 0 0 0 0 0 0 0 0 3.7161 -0.5831 0.1675 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2532 0.0258 0.5854 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6439 0.5181 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0382 -0.1016 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2237 -1.8421 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8306 -2.2505 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 -1.5676 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4906 -0.5235 -0.4078 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1932 1.1335 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1077 0.9057 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8449 0.2229 -1.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5106 1.1625 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1035 -1.2007 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9334 -0.9296 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 2.0228 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5155 2.3968 1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2943 2.0409 -0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9970 -0.3220 -0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7216 0.8132 -1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5775 3.2801 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 3.4607 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2584 -1.9095 0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3262 -0.7094 -0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5832 -2.2878 1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6170 -1.6931 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 -0.2716 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5155 0.9199 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9536 1.3435 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8825 -2.6959 -0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1558 -1.7119 -1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5106 -3.1063 -0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8564 -2.5993 0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5382 -1.7093 1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7002 -2.5336 -0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3931 -0.5617 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1116 1.0080 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7906 0.6045 -2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6032 -0.6485 -2.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5573 1.0190 1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8789 2.0323 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5207 1.4394 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8849 -2.0842 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0790 -0.8326 -0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2339 -1.5206 0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1304 -1.2326 1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4652 2.5718 1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0730 2.2836 -0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2629 2.8765 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9780 0.5318 -2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6313 1.0560 -2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2391 4.1380 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0992 4.4331 1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4952 -2.4138 1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1446 -0.2312 -1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8024 -3.0513 1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6463 -1.9850 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 47 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 18 2 0 0 0 0 12 17 2 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 20 1 0 0 0 0 16 24 2 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 26 1 0 0 0 0 24 55 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 M END > 37459 > 0.6 > 1 4 3 5 2 > 29 1 -0.68 10 0.29 11 -0.14 12 -0.14 16 -0.14 17 -0.14 18 -0.15 19 0.14 2 -0.81 20 -0.14 21 0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 0.28 4 0.41 47 0.4 48 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 8 0.27 9 0.27 > 2.4 > 9 1 1 acceptor 1 1 donor 1 2 cation 4 6 13 14 15 hydrophobe 6 11 12 17 18 22 23 rings 6 16 20 24 25 26 27 rings 6 2 3 4 5 7 8 rings 6 2 4 9 10 11 12 rings 7 10 12 16 17 19 20 21 rings > 27 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0000925300000001 > 102.6493 > 45.736 > 10366900 7 18188481480406862195 10462674 369 17099775946818112547 10498660 4 18340206289536865500 10670039 82 18338530655644224492 10675989 125 17111832779422984437 10906281 52 18057326085669313349 11227688 84 18342728620593135399 11578080 2 14834748806766498889 12166972 35 18040158422639456932 12236239 1 17168140139653498862 12516196 113 18342177803773910403 12553582 1 18271515485512040199 12788726 201 18335700511796652139 13140716 1 17981319307192456067 13224815 77 18341050714313841234 13402501 40 18336827589015293155 13726171 33 18408323259080473928 13911987 19 18338244859213281526 14251757 5 18113904913297570411 14347332 77 18199755748020787438 14363568 33 18123757714334981401 14787075 74 18261114118377225003 14790565 3 18341901834692403673 14840074 17 17632860857925153197 14955137 171 18200602526212844811 15927050 60 17477769443064759428 16087824 20 18267869390183033121 17349148 13 18260551082993494892 17357779 13 18343292665656883405 17492 89 18267867177567909262 1813 80 17703243887227632693 18222031 100 18202278147463093267 18681886 176 18409164416605109560 19319366 153 18114737235268630162 19591789 44 18340204218945780473 21033648 29 17417797440458424763 21049683 271 18118412967080021373 21236236 1 18342741780351018753 21267235 1 18412269440808923702 21360443 126 18116144481846178477 21641784 216 18262254256343416628 21792961 116 18334854983197301935 221357 26 18411412930283620815 22182313 1 18268689757903841057 22393880 68 18263925441324425334 2297311 6 18413116056119440958 23175994 123 18341331175857624589 23352939 185 18131074860943099233 23557571 272 18341900645080817182 23558518 356 17764867992196666115 23559900 14 18188764076280184525 23569914 152 16906929999550135253 283562 15 18411704244460759578 3004659 81 18113896044733143402 329604 57 18334860536568442420 335352 9 18410570696372450389 3493558 16 16808437268515881142 350125 39 18408888455855158797 3737641 26 17988093187751465334 3886686 26 17327712030792145018 4258327 124 16517114993459618806 437815 12 18341332279912022649 469060 322 18339940250176745312 5104073 3 18341889633270116802 5283173 99 18114739348027802301 57527295 17 18190714520135675823 6669772 16 17837493321019804748 7237137 82 18260831505286694957 8863177 126 17900268790973005347 9709674 26 17984140357871771118 > 544.8 12.53 3.21 1.21 7.01 2.24 -0.24 -6.12 -1.96 -2.08 0.92 0.02 0.16 1.14 > 1195.777 > 291.8 > 2 5 10 $$$$