6443842 -OEChem-05052419413D 61 63 0 1 0 0 0 0 0999 V2000 7.9411 1.1976 0.4422 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9786 0.8271 -1.5858 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5546 -1.0112 -0.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9314 1.8862 1.4758 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0414 -0.7431 0.0529 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2207 0.0961 0.6024 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8988 -0.1887 0.9392 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6201 1.5091 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0927 1.3266 0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1664 -2.2587 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4968 0.0967 -0.2268 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4130 -0.8535 0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8212 -0.4877 -1.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8374 -2.9913 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.3591 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6011 0.9498 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.3382 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5288 -0.2154 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8823 0.9659 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7681 -0.8935 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8861 -0.2549 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1774 -0.9925 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9579 1.1960 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3576 -0.3597 0.0631 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1460 1.8677 0.0638 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4571 1.1381 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0633 1.8909 -1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4678 -0.2772 1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1087 -0.4548 1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 2.1779 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 1.9710 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 1.8403 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 1.7544 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4691 -2.4406 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9074 -2.7435 -0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3053 0.5198 -1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 -0.8605 -1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8527 0.5773 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5816 -0.9852 -2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9387 -4.0373 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6322 -3.0142 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2554 -2.5712 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 -2.9081 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8191 0.5517 1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2814 1.9912 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4630 -1.8465 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9369 -1.9204 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0492 -1.3803 -0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 0.8641 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8440 -1.9678 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3813 -1.0008 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1014 -2.0495 -0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2524 -0.5087 1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7865 1.2289 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2330 2.9112 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2819 1.5643 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7255 1.2771 -1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1563 2.9671 -1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2467 1.4228 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4662 -1.9543 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6966 2.3273 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 54 1 0 0 0 0 2 19 2 0 0 0 0 3 24 1 0 0 0 0 3 60 1 0 0 0 0 4 25 1 0 0 0 0 4 61 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 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 27 2 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 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 M END > 6443842 > 0.8 > 3 8 9 5 4 10 1 6 7 2 > 24 1 -0.65 12 -0.28 15 0.14 16 0.06 18 -0.15 19 0.66 2 -0.57 20 -0.15 21 -0.14 22 0.14 23 -0.14 24 0.28 25 0.42 27 -0.3 3 -0.68 4 -0.68 49 0.15 50 0.15 54 0.5 58 0.15 59 0.15 60 0.4 61 0.4 7 0.14 > 6 > 11 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 3 1 2 19 anion 5 5 6 7 8 9 rings 6 21 22 23 24 25 26 rings 6 5 7 10 12 14 15 rings > 27 > 6 > 0 > 2 > 0 > 0 > 1 > 1 > 0062534200000003 > 81.4041 > 55.937 > 10 15 17603589624968778080 10165383 225 18408040714798531925 10369192 42 18413387648360423861 10595046 47 18340203003934389307 106641 1 15936412264602118657 10906281 52 18270417030968166248 11315181 36 16370727050340211089 11497681 19 18272643594002933183 11796584 16 14261344778144478884 12236239 1 17917993845787300283 12293681 160 18131634478434513266 12403259 415 18271803583523182266 12730499 353 18410294696614288027 12788726 201 17059495119733415345 13402501 40 18409726270514104601 13540713 4 17770216373953814618 14251764 18 18259700108027214056 14849402 71 18411139177210527512 14933364 13 18342457040961695149 15183329 4 17989489597635746016 15301273 46 12035439537372724256 15461852 350 14779269739394073419 15840311 113 17095526236303699060 15961568 22 17967249780394360077 18335252 98 18408045126563784643 18608769 82 18336830896377689419 18681886 176 18341604966636943105 19611394 137 17532667925991183473 20281389 69 17967526883516251884 20554085 129 18059560413830313154 21033648 29 18339634659575806872 21150785 3 17561365106176972396 21792961 116 18340778082917678786 221357 26 18343858914350922929 23035841 295 11887956553206474684 23559900 14 18271517697441134537 23576562 1 18046917245127425132 2838139 119 17967808375630653684 3009799 131 17632577176116110256 335352 9 18411140260559481636 3411729 13 18187078417612595130 350125 39 18411133632908089595 3545911 37 18413103970624613443 4073 2 18187088343266224499 4098825 35 17346328055002485415 4325135 7 18412542133220696197 5104073 3 18261955125325429075 5758199 1 18408605859490778075 59682541 35 18041007258864998705 59755656 215 18413389834514899831 59755656 520 18188201095697970230 9996256 80 18410852157857766219 > 532.17 19.17 2.36 1.1 2.25 0.93 0.13 -8.18 3.13 -0.26 -0.2 0.29 -0.27 -0.11 > 1112.518 > 300.8 > 2 5 10 $$$$