1088361 -OEChem-04192410243D 50 52 0 0 0 0 0 0 0999 V2000 -1.1422 -3.0037 0.3689 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.3667 -0.2406 -1.5030 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5054 -0.0867 0.0298 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1485 2.4640 -0.2624 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8306 -1.1572 0.1253 O 0 5 0 0 0 0 0 0 0 0 0 0 6.9329 -2.2602 0.2651 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5602 -0.5414 -0.0762 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7429 -0.4223 0.0303 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8544 0.1486 0.0222 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5651 -1.1711 0.1368 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.8982 -0.3811 1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7751 -1.2910 -1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5317 0.2824 1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4096 -0.6407 -1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8285 -0.0699 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3484 -0.3042 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5627 0.6951 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4841 -1.4177 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7418 0.9660 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0560 0.4760 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1883 2.1626 0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9027 -1.2681 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 1.1154 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4674 -0.0016 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5938 1.3308 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0707 1.1631 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 2.0848 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2315 1.3421 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8592 0.0265 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7801 -1.3864 1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4649 0.2060 1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3030 -1.3648 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6573 -2.3087 -0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0093 0.2698 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6597 1.3300 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5267 0.3242 -1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8053 -1.2869 -1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3347 0.3132 1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3632 1.8511 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3038 -0.5912 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4312 0.8862 -0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6079 0.9631 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1136 2.3147 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4474 2.5704 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7128 2.7540 1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5461 -2.1380 0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0048 2.1269 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3869 -0.7121 0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9245 3.1533 -0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2412 1.7248 -0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 15 2 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 4 25 2 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 48 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 M CHG 2 5 -1 10 1 M END > 1088361 > 1 > 1 31 29 13 33 18 36 28 23 2 21 15 37 25 12 14 32 4 35 11 5 19 27 20 24 8 30 10 22 17 16 9 26 34 3 7 6 > 33 1 -0.18 10 0.96 11 0.3 12 0.3 13 0.37 14 0.37 15 0.57 16 0.1 17 0.06 18 0.18 19 -0.15 2 -0.57 22 -0.15 23 -0.15 24 0.12 25 0.71 26 0.05 27 -0.15 28 -0.15 29 0.22 3 -0.28 39 0.15 4 -0.57 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.52 50 0.15 6 -0.52 7 -0.66 8 -0.84 9 -0.55 > 8.2 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 8 cation 1 9 donor 3 17 20 21 hydrophobe 5 3 26 27 28 29 rings 6 16 18 19 22 23 24 rings 6 7 8 11 12 13 14 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00109B6900000001 > 87.7353 > 60.988 > 10050765 1 18121781625572358193 10299344 5 18342738524364686756 106641 1 12107787427796612164 10917259 128 16772679784813082169 11135926 11 18410004425998320407 11315181 36 16558474175483840363 11719270 70 17418377982829986150 12082328 90 18342173402028498919 12236239 1 18201719587198090797 12516196 113 9583525312749326830 13533116 47 18413387649436557152 13914758 101 18343023276533605457 14216079 64 18408604730774410462 14251764 18 18202002135568543668 14251764 46 17060339621698566700 15183329 4 17846505850322697596 15301273 46 17385444314868328890 15419008 47 16950556696779588060 15510794 2 17603307081172666218 15728490 51 7925625600932274553 1577012 14 18270962452954454172 15849732 13 17531246183872624198 18335252 114 18335693966282550821 18681886 176 17203320153004270059 20105231 36 16732985323142903410 21049683 271 8790879679589335502 21130935 74 18340767160715806506 21150785 3 9367343730147242317 21267235 1 18335987498334422896 21315763 28 18341611560086858357 21585482 111 18262799541914468293 21781055 127 15937263183791730399 21792934 111 18342449340766283712 21792961 116 17676760990221167388 23559900 14 18267016348978130584 23569917 315 18337114570093435803 249057 25 17703804638205609512 2835820 82 18264204704631492122 28498 318 18335138679051438500 3004659 81 18186517718880672368 3103668 31 18115020780419747060 335352 9 18409450306349381838 3633792 109 18341616975370692907 4073 2 18114186392526835970 4339292 15 15769198567253570829 439807 62 17748825186600009482 4408954 64 14060138660119505785 5283156 175 18131070424515961096 5385378 56 18114178614235639259 54039377 194 8141790683367552753 5758199 1 18408604773402083395 58902169 19 18201433731371011349 59682541 35 10519981574066351806 59755656 520 18334852857557859479 99344 41 18273215291939741878 > 549.41 27.76 2.2 0.91 5.67 0.46 0.1 -4.5 -0.86 1.85 -0.15 -1.53 0.09 -1.31 > 1160.482 > 309.5 > 2 5 10 $$$$