68331323 -OEChem-04252422193D 80 83 0 1 0 0 0 0 0999 V2000 8.7192 -0.3910 0.3481 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.5216 -1.5786 -1.1254 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.7159 0.5036 -1.7207 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1693 -0.7341 -2.6037 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7303 -4.5337 0.3308 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 0.0745 -3.0917 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4845 0.8121 0.5910 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1490 -1.3861 -0.6093 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0761 2.8401 1.3752 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3008 0.4809 -0.1216 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1011 0.0473 -0.0022 N 0 0 1 0 0 0 0 0 0 0 0 0 2.4870 1.9742 -0.4092 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1374 1.3910 -0.4414 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9070 -0.5383 -1.0025 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1992 -1.0792 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1809 1.5370 0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4496 0.9400 0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1565 0.0396 -2.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9228 0.7113 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0866 -0.3848 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4625 -1.2018 1.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2741 2.6413 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.1709 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2283 1.1143 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7536 2.2988 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1476 2.1433 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1717 1.4063 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 -1.3025 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5168 3.4981 -0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6273 3.5646 1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 0.7462 -1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0455 1.0459 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1145 0.6445 1.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6652 -1.6836 1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5572 -2.0129 -1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8620 -0.0761 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9312 -0.4774 1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8049 -0.8378 0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5263 -2.7754 1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2836 -0.9465 2.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4181 -3.1048 -1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7965 -0.4610 -1.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8700 -1.2919 3.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9027 -3.4861 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2409 -1.4025 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9458 -1.6580 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6923 -1.7520 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4323 2.2371 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6724 2.1118 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1229 1.7551 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1872 0.3735 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8330 -0.6063 -2.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5802 1.0478 -2.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4728 -1.3809 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4317 -1.5939 2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1149 -0.4879 2.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7715 -2.0367 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1009 0.4326 -3.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8360 3.1685 -0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7492 4.2780 -0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5386 2.9880 -1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4841 4.0136 -0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1024 4.5254 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7020 3.7831 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3452 3.1381 2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5718 1.4580 -2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3076 0.3146 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5858 -0.0368 -1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1261 1.6165 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4248 0.9028 2.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1771 -1.7437 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4386 -1.7131 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9152 -3.0860 2.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7457 -1.3890 3.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6167 0.0947 2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7997 -0.9783 2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7089 -3.6602 -1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6408 -0.9610 3.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0225 -2.3545 2.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8924 -1.2029 3.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 11 1 0 0 0 0 1 21 1 0 0 0 0 2 42 1 0 0 0 0 3 42 1 0 0 0 0 4 42 1 0 0 0 0 5 44 1 0 0 0 0 6 18 1 0 0 0 0 6 58 1 0 0 0 0 9 25 2 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 19 2 0 0 0 0 12 26 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 20 23 2 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 25 1 0 0 0 0 22 27 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 26 2 0 0 0 0 26 59 1 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 28 34 2 0 0 0 0 28 35 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 36 1 0 0 0 0 32 69 1 0 0 0 0 33 37 2 0 0 0 0 33 70 1 0 0 0 0 34 39 1 0 0 0 0 34 40 1 0 0 0 0 35 41 2 0 0 0 0 35 71 1 0 0 0 0 36 38 2 0 0 0 0 36 42 1 0 0 0 0 37 38 1 0 0 0 0 37 43 1 0 0 0 0 38 72 1 0 0 0 0 39 44 2 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 41 44 1 0 0 0 0 41 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 M END > 68331323 > 1.2 > 1 22 13 48 61 50 49 57 45 26 58 35 51 7 33 44 16 27 59 41 40 62 4 25 36 17 60 5 52 54 23 53 14 3 28 56 8 46 19 29 34 37 15 39 43 6 31 38 30 21 47 2 55 20 32 24 42 9 18 12 10 11 > 49 1 1.33 10 -0.84 11 -0.85 12 -0.62 13 -0.48 14 0.37 15 0.36 16 0.37 17 0.36 18 0.28 19 0.41 2 -0.34 20 -0.15 21 0.11 22 0.2 24 0.12 25 0.57 26 0.16 27 -0.14 3 -0.34 31 0.3 32 -0.15 33 -0.15 34 -0.14 35 -0.15 36 -0.14 37 -0.14 38 -0.15 39 -0.15 4 -0.34 40 0.14 41 -0.15 42 1.16 43 0.14 44 0.19 5 -0.19 54 0.15 58 0.4 59 0.15 6 -0.68 69 0.15 7 -0.65 70 0.15 71 0.15 72 0.15 73 0.15 77 0.15 8 -0.65 9 -0.57 > 10.2 > 11 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 10 12 19 cation 3 22 29 30 hydrophobe 6 10 11 14 15 16 17 rings 6 12 19 20 23 24 26 rings 6 27 32 33 36 37 38 rings 6 28 34 35 39 41 44 rings > 44 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0412A73B00000001 > 166.525 > 55.839 > 10119406 146 18411705348842906542 10462385 53 17775570819028839798 11007060 377 18342740706255526697 11135926 11 17967534537290002321 11136131 41 18189894210619463290 11513181 2 18127418856575705991 11578080 2 17416119722847229184 12104220 1 18343018908984128637 13383668 90 15574715816076025683 13692115 27 17900266604333698863 13782708 43 17916599647726306790 13811026 1 18410855481624103816 14279260 333 18342449340249514119 15021287 119 16805332089255933428 15131766 46 15432600738361366278 15183329 4 18343586243856910614 15328829 1 17676202490165036410 19958102 18 18342469122589115839 21814621 53 15194734385024173639 3383291 50 18412830187607899378 3504750 166 18198624530443895694 4403749 210 18335980878777717056 563151 74 16558757789354329470 6009941 240 17022621987672852723 6376802 137 17561369495612847193 6691757 9 18411141333631828090 9896288 288 18128821841654789505 > 836.85 22.89 3.63 2.21 41.95 0.74 -0.04 2.28 0.52 -4.84 -0.63 -1.64 0.51 -0.25 > 1783.266 > 474.5 > 2 5 10 $$$$