123696 -OEChem-05052412123D 49 50 0 1 0 0 0 0 0999 V2000 3.9842 1.5813 -0.3882 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3429 0.2615 0.2665 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9125 0.2526 -0.0365 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1784 -0.9100 0.6756 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2866 1.5997 0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 1.6572 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3240 -0.8229 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 0.3929 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4621 -0.9898 2.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9467 -1.0231 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0084 1.3514 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1091 -1.9781 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3459 0.4241 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7765 -1.3610 -1.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5011 1.4150 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4927 -1.9307 0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1113 -0.7293 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4213 -2.6870 -1.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7948 1.6530 1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1423 1.8433 -1.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7455 0.1531 -1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4861 -1.8587 0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3422 1.7686 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7559 2.4630 -0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 2.5066 0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1793 1.8526 -1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5293 -1.0609 2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0134 -1.8749 2.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0641 -0.1195 2.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5441 -1.8389 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0069 -1.0538 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6442 2.3235 -0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8409 1.3320 -1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6426 -2.9258 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2280 -0.6017 -2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7249 -1.4507 -1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9136 2.2667 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0533 0.5465 -0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0861 -2.8313 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1896 -0.6985 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4974 -2.6692 -1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2773 -2.8916 -3.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9794 -3.5122 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2899 2.5536 1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8708 1.7890 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4789 0.8066 1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4692 2.8799 -1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2052 1.7078 -2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9115 1.1857 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 2 0 0 0 0 12 34 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 M END > 123696 > 0.8 > 2 3 1 4 > 17 1 -0.36 10 0.27 11 0.27 12 -0.15 13 0.08 16 -0.15 17 -0.15 2 -0.81 20 0.28 3 0.27 34 0.15 39 0.15 4 0.14 40 0.15 6 0.14 7 -0.14 8 -0.14 > 6.8 > 6 1 1 acceptor 1 18 hydrophobe 1 19 hydrophobe 1 2 cation 6 3 4 5 6 7 8 rings 6 7 8 12 13 16 17 rings > 20 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0001E33000000002 > 58.6729 > 30.467 > 10062212 137 18410565180553182843 10616163 171 18272926128971564895 11578080 2 17488727012896492257 12403259 415 16153707604937865254 12616971 3 18333446526166171050 12714826 92 17131266986687611079 12788726 201 17631181792233199881 13675066 3 17822298937811641353 13760787 19 18342178873046473116 14115302 16 17774432776911684603 14576447 43 18126272275852596430 15196674 1 18334579044353885824 15342168 16 17676783040388326949 16752209 62 17631715171542269615 16945 1 18192142913575955274 17349148 13 18187351143782413680 18186145 218 17313381210466715394 19141452 34 18201432519973799431 19422 9 18412536622039436983 200 152 18412541016255158914 20600515 1 17132106918649422265 20645477 70 18336829684616247174 20871999 31 18130219454177210495 21033648 144 17169831317697371900 21033648 29 15430025578675222662 21267235 1 18264215711808725562 21501502 16 18410004446739504670 21634736 98 18262799545575438546 21709351 56 18260542317028573742 22393880 68 18202003286999723916 23402539 116 18261947475656462314 23402655 69 18411982451273312700 23557571 272 17417517133517308179 23559900 14 18260830367879977706 23598291 2 18412254034945823575 25 1 18113618997455952928 25147074 1 18409722967583897362 2748010 2 17397832761660774704 3082319 5 18412536630587179934 34934 24 18411694361873100801 474 4 17968099732973567108 5104073 3 18335420175070502336 57096353 35 18337669840491208238 633830 44 17894910711131430730 7832392 63 18341886386011083201 81228 2 14504203489190846755 9709674 26 18261117370136869170 9981440 41 17617929674720276225 > 400.74 9.13 2.57 1.52 1.43 0.57 -0.15 -2.29 -1.73 0.57 -0.77 0.73 0.5 -2.74 > 818.043 > 233.2 > 2 5 10 $$$$