69366036 -OEChem-04242414503D 44 47 0 1 0 0 0 0 0999 V2000 -3.3911 3.7188 -1.0960 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.2189 1.1480 1.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7555 0.7823 -0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 -0.8385 0.7662 N 0 3 2 0 0 0 0 0 0 0 0 0 0.5945 0.2952 1.8642 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0066 -1.6041 -1.5558 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1007 -1.3188 -2.6833 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4732 -1.0049 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 -2.2072 1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5370 -0.0613 0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8363 -0.5392 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6322 -0.1181 1.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3603 0.0884 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5383 -3.0206 1.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 -0.7245 -1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4148 1.2331 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8011 -0.6235 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6834 0.5327 0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 -0.2699 -1.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 0.3531 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1807 -1.7253 -2.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5565 1.9654 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9427 0.1089 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8205 1.4033 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8573 0.3127 2.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9849 2.1140 -0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 -2.0951 2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3119 -2.7372 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2172 0.0571 2.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1002 -3.2419 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0738 -2.5535 2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 -3.9898 2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4339 1.6816 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0038 -1.6152 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5440 -0.4016 -2.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5881 -2.2026 -3.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9278 -0.3271 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7201 1.9603 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2182 0.9448 3.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7133 -0.2035 2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1518 -0.4170 3.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 2.2280 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4727 2.8359 -0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0599 2.3098 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 18 1 0 0 0 0 2 25 1 0 0 0 0 3 20 1 0 0 0 0 3 26 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 21 1 0 0 0 0 7 15 1 0 0 0 0 7 21 2 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 29 1 0 0 0 0 13 18 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 16 22 1 0 0 0 0 16 33 1 0 0 0 0 17 23 2 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M CHG 1 4 1 M END > 69366036 > 0.8 > 1 11 12 4 5 6 10 9 7 8 2 3 > 31 1 -0.11 10 0.36 12 0.79 13 0.18 15 0.31 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.08 21 0.47 22 0.11 23 -0.15 24 -0.15 25 0.28 26 0.28 29 0.06 3 -0.36 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.63 5 -0.63 6 -0.62 7 -0.62 8 0.67 9 0.5 > 4.2 > 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 3 4 5 12 cation 3 4 6 8 cation 3 6 7 21 cation 6 10 16 17 22 23 24 rings 6 11 13 15 18 19 20 rings 6 4 5 8 11 12 13 rings 6 6 7 8 11 15 21 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0422711400000001 > 111.5811 > 51.043 > 10498660 4 18190182274534513093 10764073 3 16964043044539203858 10871710 139 16974195372169716233 10948715 1 18334298634523991023 11582403 64 17914020240465558643 11640471 11 16950861227557090661 11720765 8 16548887223862852573 11725454 13 18272364265528389251 12173636 292 18187639262482999290 12236239 1 16877943871229038499 12403259 415 17560803285398945649 12596602 18 16950571020621996289 12730499 353 17704357658763808271 12788726 201 16736959095800344507 12892183 10 16660366973938007225 12969540 114 17418367008740125092 13540713 4 16198457883487503662 13583140 156 18342174531372756866 13911987 19 17417827183033108980 14739800 52 18041835238023313552 15163728 17 18263937539873258141 15209294 21 17023186067287055428 15219462 58 17902208324940839530 15238133 3 18334002887967367168 17349148 13 16950572064937047451 17492 54 17131837555543477637 18186145 218 17060615607411855912 18219364 16 17345491425348630078 192875 21 16629968703203712470 19862831 5 15195566797136409349 200 152 14620802599643162810 21033648 29 18131630088624664200 21756936 100 18262510511583153812 22182313 1 16485840514293363542 22393880 68 16272205267456311425 23114952 82 17772479988710886397 23227448 37 18117003384129662213 23419403 2 16885791940130644283 23493267 7 18339088180621453458 23557571 272 18340219565417849547 23559900 14 18409738331104122566 238 59 17346027853636301861 2748010 2 16485566748925315606 2838139 119 18410290315747899740 3472631 163 18187365385826175061 44802255 64 18198642106266703668 7808743 9 18260834838186889724 7970288 3 11743537904760665821 9849439 229 17752488647290143725 9981440 41 17822019666506426193 > 509.35 8.89 2.84 2.37 0.29 1.14 -0.88 6.88 1.98 -2.61 0.27 2.4 -0.88 -0.03 > 1112.359 > 285.9 > 2 5 10 $$$$