60189670 -OEChem-04252402193D 74 78 0 1 0 0 0 0 0999 V2000 -4.6522 1.1514 2.0513 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 3.9401 0.4062 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0107 -6.1769 -0.7572 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1801 0.7083 -0.3002 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9338 1.6622 0.7911 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3415 -2.0162 0.2572 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6208 2.9555 -0.2514 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2467 0.5705 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8395 1.1489 -0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7076 0.4812 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5212 -0.7700 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 1.5565 1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8929 -0.7466 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0715 1.8615 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7749 0.4279 0.7653 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4774 1.4809 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1013 -2.0905 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 -2.8560 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0920 0.4373 -0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3715 2.7244 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5437 0.2726 2.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5192 0.0796 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7982 2.3630 0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3528 2.9249 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4026 1.3190 -0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1296 -2.7432 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7303 -2.4220 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2681 -4.2279 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1482 -4.1149 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 -4.8447 -0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1992 4.1711 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8698 4.3802 -2.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2348 -6.8692 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3985 3.2610 -3.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6973 2.2313 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4928 0.6765 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0166 -0.4775 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9763 1.2447 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7284 1.2009 2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1124 2.5368 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1367 2.2525 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6914 2.6919 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4709 0.4965 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 1.0416 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0989 0.8193 -1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4950 -0.4820 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9565 3.4290 0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3933 3.2444 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9237 0.5181 2.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9336 -0.7368 2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5027 -0.4384 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9472 -0.6181 -1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4214 3.2644 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7980 1.9777 1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3977 1.0341 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5359 1.7556 -1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0696 -2.2018 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8569 -3.1051 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3784 -1.5605 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9886 -2.9228 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2158 -4.7493 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1027 -4.6070 -0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2295 2.1493 -0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1226 1.0463 2.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2832 4.1014 -0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8417 5.0254 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3036 5.3310 -2.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7843 4.4568 -2.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0120 -7.9155 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8713 -6.4918 -1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 -6.8620 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9280 2.3027 -2.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4820 3.1513 -3.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1868 3.4816 -4.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 64 1 0 0 0 0 2 24 2 0 0 0 0 3 30 1 0 0 0 0 3 33 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 24 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 27 1 0 0 0 0 7 24 1 0 0 0 0 7 31 1 0 0 0 0 7 63 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 21 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 28 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 29 2 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 30 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 31 32 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 34 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 M END > 60189670 > 1 > 1 24 15 29 17 10 19 22 6 21 14 30 20 5 26 13 28 27 2 7 4 9 23 3 8 16 11 25 18 12 > 30 1 -0.68 10 0.21 11 -0.16 12 0.3 13 -0.33 14 0.27 15 0.48 18 -0.15 2 -0.57 21 0.28 24 0.69 26 -0.15 27 0.26 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.3 33 0.28 4 -0.69 5 -0.66 57 0.15 6 0.05 61 0.15 62 0.15 63 0.37 64 0.4 7 -0.73 8 0.16 9 0.21 > 10.4 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 34 hydrophobe 1 4 cation 1 6 cation 1 7 donor 4 4 8 9 10 rings 5 6 11 13 17 18 rings 6 16 19 20 22 23 25 rings 6 17 18 26 28 29 30 rings 6 5 8 11 12 13 15 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03966BE600000001 > 78.5559 > 66.155 > 10165383 225 18272102577993883633 10290309 65 18339652148498259888 10411042 1 17405710762638203266 10556698 54 16166066931720878253 10675989 125 17833831573520792832 1100329 8 17621328257162471643 12788726 201 18190168169513019810 12988421 55 18271258131040262817 13140716 1 18198645284073594867 13540713 4 17827093809732257145 138480 1 17475245595833397930 14790565 3 18270412611162540890 14844126 61 18194126441569965066 14866123 147 18055647353934795611 15042514 8 17981332501495922282 15082195 135 17978217263210772061 15230672 131 18338525149918663446 15324884 4 17318758780595344561 15326921 28 18338219493538040016 15361156 5 17972613340766202884 15400415 2 18340492166940074376 15439362 3 17905042551947413045 15530120 55 17330502672934862645 19958102 18 18412549825354227230 20600515 1 17697624408068255937 20771845 165 17898854534987425852 21033648 29 18342168969443681176 21133410 32 14404607874521008452 21859007 373 18188206490852225124 23559900 14 17768810111271754944 23569943 247 14187914878739551652 255183 313 18055097551223784363 3103668 31 18192984040499108223 3178227 256 17906474460523126675 4015057 19 16845565461684398424 4017518 198 18337672993577407038 4409770 3 18337383958814832437 46194498 28 17540236663400502685 6669772 16 18270124487243516574 70251023 43 16969985355158575210 9981440 41 18409455756077435233 > 662.17 12.18 8.83 1.58 27.9 13.3 0.56 -14.62 1.27 -10.8 4.96 -2.68 -1.86 2.33 > 1408.126 > 371.2 > 2 5 10 $$$$