21752971 -OEChem-04192403533D 54 54 0 0 0 0 0 0 0999 V2000 5.2307 -1.2709 -1.2092 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9199 -1.8362 -1.5590 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0985 -1.0220 -2.3706 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9136 -1.9441 -0.0952 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5692 -0.5189 1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6511 -0.4148 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1699 -0.5298 0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0703 -0.3275 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0853 -0.5956 1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1463 -0.1493 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3127 -0.6404 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5346 0.0048 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3982 -0.6725 2.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6061 0.2207 -0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -0.7438 1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0181 0.3566 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2011 0.4587 0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8399 0.3081 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0834 0.5974 -1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 1.7184 1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1823 1.4399 -1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2404 2.8501 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8826 2.7109 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7232 -1.4314 1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6578 0.3295 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5841 -1.2818 -0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4609 0.4740 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0746 -1.3905 -0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 0.3727 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2817 -1.2338 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1196 0.5155 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2381 -1.4851 2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 0.2786 2.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1368 -1.0127 -1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9164 0.7373 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4426 0.2349 0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 -1.5283 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5362 0.8550 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7754 -0.8907 0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2785 0.1774 2.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2444 -1.5658 2.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3647 1.1233 -1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5872 -0.6187 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5350 -0.8315 2.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8476 -1.6895 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2720 -0.5524 0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0399 1.1859 0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8828 1.5208 -1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1164 -0.2305 -2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0697 0.6857 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4240 1.8641 2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6768 1.3708 -2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 3.8401 0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1490 3.5925 -1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 21 2 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 21 23 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 M CHG 1 2 -1 M END > 21752971 > 1.4 > 1 17 41 7 21 25 81 12 20 74 30 32 40 35 52 55 87 44 8 83 14 80 59 75 51 47 22 13 69 28 71 36 24 54 85 6 45 27 53 3 67 18 4 60 37 23 9 82 57 34 64 42 78 19 10 56 16 77 66 5 88 70 79 43 50 86 29 26 46 72 84 39 49 33 89 38 31 65 48 62 73 58 68 76 15 63 61 11 2 > 15 1 1.46 15 0.14 17 -0.14 18 -0.01 2 -0.82 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.82 4 -0.82 51 0.15 52 0.15 53 0.15 54 0.15 > 13 > 6 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 17 18 20 21 22 23 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 014BEC8B00000001 > 25.7623 > 30.515 > 10 15 13623532347117322363 11135609 127 18058442261585614256 11211813 74 17894907426494487685 11408170 132 18130787807816973905 11991303 11 17988916821567941791 125118 31 15574988439193476839 12664476 115 16805316674059196822 13617811 41 17847058887502377201 14040221 8 18129675105643018485 14202775 3 13901611006242394613 14216079 64 13830132806764223881 14251757 52 18113894975338767953 14400156 188 9294750683439758428 14537116 161 18411418427673636605 15152005 1 16555114965213622862 15183329 4 15626232325029987747 1754908 1 11314313824659415277 1754911 235 18333726923965836375 20578428 11 15410600537176338794 20721686 124 18408324398412715546 20721686 146 17898015883617186884 21057603 10 8646489674136148013 21057603 40 17774997943622093671 21360442 33 18270400464758235422 21360442 67 18342175570871744207 21360443 126 18272365408834267895 21362267 313 13335278834425290245 221357 26 18410299099361902696 3004659 81 17704078378494566226 33532 11 12247679396923168841 34797466 226 18410856572936219569 444735 82 16588299454931940517 59521099 67 18130784564853370224 59521120 56 17417255326077704585 59682541 52 18273501164878047458 60111433 81 17315087785615514996 6438161 24 16200148776929592431 6441014 3 11091448288290618317 960060 61 17632305605180789058 9937071 3 11959728301325757221 > 459.57 31.08 2.04 1.8 106.17 1.42 0.54 10.29 14.33 -4.96 -0.2 -3.34 -0.43 2.01 > 889.85 > 277.7 > 2 5 10 $$$$