69608731 -OEChem-04262414283D 45 46 0 1 0 0 0 0 0999 V2000 0.2679 1.9847 0.4833 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3013 0.2489 0.0233 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9458 2.4566 0.6913 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1832 -0.6614 1.0740 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2549 0.0035 -1.2412 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3025 -0.5921 -0.3654 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2707 -2.1055 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9653 0.0922 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7964 -0.3501 -1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8476 -0.3012 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8551 1.1143 0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8868 -2.4253 1.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5094 1.3491 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6197 0.3272 -0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6272 1.7428 1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 1.4794 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6441 -0.1555 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4738 -1.0400 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5433 -0.3953 -1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2112 -0.9294 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1114 -1.6060 2.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2588 -0.2368 -2.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0443 -0.1407 0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2654 -2.5273 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5788 -2.6231 -0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1511 -0.8271 -2.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8337 0.7214 -2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8067 -0.7531 -1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.0897 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7165 1.4316 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5529 -1.9183 2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9648 -3.5028 1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8572 -2.1278 1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 0.0180 -1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5545 2.5371 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 2.8975 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2469 -1.2415 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9439 2.2782 0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6536 3.3939 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4497 -2.6304 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4047 -1.6302 3.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9684 -0.9948 2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1219 0.4260 -2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6017 0.1981 -3.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6021 -1.2093 -2.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 1 36 1 0 0 0 0 2 16 2 3 0 0 0 2 17 1 0 0 0 0 3 16 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 17 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 11 15 2 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 37 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > 69608731 > 0.8 > 1 42 13 3 38 14 29 27 26 39 28 25 11 33 23 41 6 31 16 15 43 8 40 45 17 32 20 7 44 19 36 30 21 12 5 18 35 10 2 37 22 24 34 9 4 > 27 1 -0.55 10 -0.15 11 -0.15 13 0.1 14 -0.15 15 -0.15 16 0.55 17 0.8 18 0.17 19 0.17 2 -0.63 20 -0.15 21 0.14 22 0.14 29 0.15 3 -0.85 30 0.15 34 0.15 35 0.15 36 0.4 37 0.15 38 0.4 39 0.4 4 -0.62 5 -0.62 6 0.14 8 -0.14 > 5 > 9 1 1 donor 1 12 hydrophobe 1 3 donor 1 4 acceptor 1 9 hydrophobe 4 1 2 3 16 cation 4 2 4 5 17 cation 6 4 5 17 18 19 20 rings 6 8 10 11 13 14 15 rings > 22 > 0 > 1 > 0 > 1 > 0 > 1 > 13 > 0426251B00000001 > 67.9221 > 45.766 > 10014705 185 9295283919895770265 10319926 262 14333139571449172517 10447042 23 18410569579132372622 10670039 82 8213870348772968218 10912923 1 16773799263601521225 11796584 16 17676194771649993146 12236239 1 13912590672630674487 12403259 118 13254799057725793513 12523318 42 14333122018619447799 12616971 3 17560808761883141953 12633257 1 17275108352938137364 12760667 363 18343300340525960611 12892183 10 14045747014631253549 13544653 18 18271806851909424053 13782708 43 18042404806774201491 13914758 101 17846777383035823305 13955234 65 18197781209773630800 14251764 30 18115317794819398315 14251764 75 10085910927914986426 14341114 328 15913336826648891857 14848178 5 18042678417454653786 14849402 71 15912751921719375160 15183329 4 16226040068203099222 15188451 53 15769484409489457789 15238133 3 14764362543132034322 15537594 2 18411985788605781486 15880784 105 17060618931795547379 17857418 61 18060132137457219198 17870717 6 17603864516493716815 1813 80 18129961068945170245 18222031 100 17917707994413059684 19377110 9 15122925409806182648 193927 3 18412834572848162096 20028762 73 17203320126807693166 21033650 10 15792288172832517204 21065198 48 16271648991729022449 21315764 119 17168698622846239999 22061861 79 18259979379511927471 22393880 68 16732979851190868400 2297311 6 17095526236430324655 23175994 123 18335419132153493421 23198884 109 14996002155340070803 23402655 69 13551190004699553952 23503953 91 16271933722090308025 23522609 53 17344097249042490168 23559900 14 18040992968517293957 2767999 5 11097854124921969718 2871803 45 18410851062393094960 3004659 81 17458338607860500450 312425 54 15913333463832489190 314194 84 18272652355092280950 34797466 226 16805332123072209774 351380 3 18201723950895646990 4259306 186 18408602543981708246 46194498 28 16950856923846671902 465052 167 18273502273612703854 5104073 3 18130787815974275576 543368 44 13623530186337393903 59682541 52 14924210587403147522 59755656 520 17895474705738182193 7064713 232 15913330203767091151 76465 3 18341888542416825728 8863177 126 18264781036979821259 > 427.84 15.66 2.14 1.8 0.38 0.12 -0.58 9.36 -3.24 -1.53 1.22 1.99 0.4 0.9 > 891.824 > 238.9 > 2 5 10 $$$$