22394485 -OEChem-05082417073D 51 54 0 0 0 0 0 0 0999 V2000 -7.8651 0.8411 1.7426 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9127 0.6006 1.5342 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8921 3.0734 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9286 0.2712 1.0636 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8304 -4.9897 -1.0195 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 -3.2841 -2.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4954 -1.4511 -0.4989 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1816 1.4830 0.0492 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6050 0.0711 0.6908 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7305 3.7114 -0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4595 -0.9572 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0912 -2.0553 0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8171 0.3643 0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4958 -2.8198 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5991 -0.6587 -1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7343 2.7309 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4729 -3.2239 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5339 3.9272 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2053 3.1280 -2.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4025 5.0706 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1307 -1.8260 1.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8509 0.5673 1.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 -0.3421 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4990 -0.5095 2.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 -3.6520 -1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 -0.4211 -1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7391 -0.0252 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1509 0.0819 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0622 -0.1922 -0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4038 0.0265 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4667 0.4593 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3807 -1.1987 -2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1237 0.2117 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7277 -4.2455 0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2291 1.3400 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1502 4.6857 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8728 4.2645 1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0507 3.0147 0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6831 3.8938 -2.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4911 2.3153 -2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0265 2.7410 -2.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7035 5.7866 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2550 4.9681 -1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7775 5.5070 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6431 -2.6561 2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1588 1.5648 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2948 -0.3270 2.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3177 -0.7237 -2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2205 -5.5429 -1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8000 -0.5340 -1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2747 -0.1279 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 28 1 0 0 0 0 2 31 1 0 0 0 0 3 16 2 0 0 0 0 4 9 1 0 0 0 0 4 27 1 0 0 0 0 5 25 1 0 0 0 0 5 49 1 0 0 0 0 6 25 2 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 35 1 0 0 0 0 9 23 2 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 13 22 2 0 0 0 0 14 17 2 0 0 0 0 14 25 1 0 0 0 0 15 23 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 24 2 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 26 1 0 0 0 0 24 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 M END > 22394485 > 1 > 1 22 14 25 11 9 15 23 12 8 20 17 4 24 19 5 18 16 10 6 13 2 21 7 3 > 36 1 -0.12 10 0.06 11 -0.15 13 0.12 14 -0.24 15 0.44 16 0.57 17 -0.15 2 -0.08 21 -0.15 22 -0.15 23 0.11 24 -0.15 25 0.81 26 -0.15 27 0.14 28 0.04 29 -0.15 3 -0.57 30 -0.15 31 0.16 34 0.15 35 0.37 4 -0.02 45 0.15 46 0.15 47 0.15 48 0.15 49 0.5 5 -0.65 50 0.15 51 0.15 6 -0.57 7 0.05 8 -0.55 9 -0.41 > 7 > 12 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 1 9 acceptor 3 5 6 25 anion 4 10 18 19 20 hydrophobe 5 2 28 29 30 31 rings 5 4 9 23 26 27 rings 5 7 11 12 14 17 rings 6 11 12 13 21 22 24 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0155B67500000001 > 70.2153 > 61.048 > 10162869 55 18342163493839243999 10483366 6 18268172932468751812 10937287 8 17831583450025117604 1100329 8 18121209047014805544 11505856 67 16530068549888759733 12403259 327 17530959189852486434 12539745 222 15937795326203311258 12633257 1 18114732811114029858 12661589 4 14563399353280245321 12717326 69 17534362295022222499 13636023 51 16950573215265485725 13965767 371 18055603253943011690 14117953 113 18341041939326403910 14955137 171 18334574655736228762 15348495 7 18040441010344993665 15420108 30 18194952179334800744 15840311 113 17489023752661602473 1979834 28 18342737377761581659 20739085 24 18341049618917904130 21049683 271 17913784816761939078 21716022 299 14690358710259856532 23558518 356 17470446696040346868 23559900 14 18338813246917188855 3380486 145 18048846685706348990 3493558 16 17699005077077811001 394071 54 18411985724418213891 397830 11 18042139794738971993 4144715 1 18188787063493980593 4409770 3 16108692172931092142 474 4 18412824720045446595 5104073 3 18188505665804952369 9896288 288 17323248481375911296 > 605.26 12.7 5.73 1.85 31.95 2.73 -0.15 1.89 -8.22 -8.82 3.51 -0.33 -0.33 -1.88 > 1304.584 > 338.5 > 2 5 10 $$$$