2103217 -OEChem-04262414203D 43 45 0 0 0 0 0 0 0999 V2000 -0.1048 -2.4387 -0.6153 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9018 -0.3963 0.2326 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4947 1.1485 -0.1501 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4400 0.6671 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0409 0.1552 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8828 1.2968 -1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4447 -0.4780 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6949 1.7745 1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7074 -0.8345 -0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0661 0.6655 0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4552 -0.7924 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3991 -1.3138 -0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 0.1860 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0604 -1.3030 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2848 -0.6156 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2021 0.4285 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5891 0.1713 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7339 -1.9144 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7775 1.7452 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0104 -1.1368 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0985 -2.1750 0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7084 2.7541 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0435 2.4059 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9008 1.6990 -1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8730 0.5636 -2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2132 2.1167 -1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4499 -1.2577 -0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4696 -0.0980 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1854 -0.9552 1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7424 2.0994 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0823 2.6643 0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4814 1.4091 2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4461 -1.2485 -1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2729 1.4282 1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1559 -2.0798 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0406 0.5819 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6093 0.5663 0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0645 -2.7420 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7311 2.0308 -0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0743 -1.3667 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4588 -3.1835 0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3982 3.7773 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8165 3.1521 -0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 2 37 1 0 0 0 0 3 17 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 10 13 2 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 2103217 > 0.6 > 1 4 6 2 5 3 > 30 1 -0.57 10 -0.15 11 0.09 12 -0.15 13 -0.15 14 0.54 15 0.12 17 0.31 18 -0.15 19 -0.15 2 -0.55 20 -0.15 21 -0.15 22 -0.15 23 0.16 3 -0.62 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 0.14 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.14 9 -0.15 > 4 > 7 1 1 acceptor 1 2 donor 1 3 acceptor 4 4 6 7 8 hydrophobe 6 15 16 17 18 20 21 rings 6 3 16 17 19 22 23 rings 6 5 9 10 11 12 13 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 002017B100000001 > 89.8813 > 35.553 > 10 15 18187373133582673273 10319926 262 18337377293331746234 10411042 1 17976261563165747547 10498660 4 18339644442899623745 10595046 47 18187646942232709922 11135609 149 16055214363351345028 11315181 36 17530966929314818947 12107183 9 17682947809027873866 12236239 1 17603303769473403018 12390115 104 18342750585097240105 12403259 415 18131067173146720600 12596602 18 17095244764894182280 12616971 3 16443072702648158446 12633257 1 16153716426721505038 13073987 5 18260546718842986130 13402501 40 18342453742295378433 13403585 85 18408884070429493721 13785724 45 17760361099010817034 13911987 19 17203610397549909551 14251764 75 17764311644226157921 14341114 328 17458345256095230468 14739800 52 18335124372262318016 15183329 4 18411705353300689512 15196674 1 18411419475238760278 15537594 2 12607412087274334357 15961568 22 18260835920835368148 16988056 13 14943048185104556661 17844677 252 18336271227499226488 17980427 23 17967540094597979575 18608769 82 18411703210296872203 19489759 90 18114180852082080443 20281389 69 18409446999055921176 20645477 70 17346326942754045566 21033648 29 18130494314672190032 21065198 48 18040708152071910106 21236236 1 18410291415422264725 21279426 13 18271531884330237686 21315763 129 18410011074195821728 21315764 268 18408878568808983292 21792961 116 18130517366426298814 21859007 373 18271793602679101888 22061861 79 17346325873412216076 23402539 116 18334853947993937654 23557571 272 18411705400086465233 23559900 14 18054506906973552110 23569914 152 16193133660864056548 23569914 2 17690508231465247528 2838139 119 18343010082589283404 2916195 48 18341609352072546840 3004659 81 18409731730250981226 34797466 226 18059027184480614260 3545911 37 18341614806522783073 4073 2 17968101945393707450 4214541 1 18409167705595445169 441001 317 18408885127065262561 5104073 3 18261962825816941747 5283173 99 18410575063404929896 5969126 39 18269548503109480311 6327066 14 18115861894451839205 7808743 9 18334573499899662513 9981440 41 18187370909090762531 > 457.5 16.12 2.53 0.95 10.42 0.6 -0.03 6.53 0.38 -3.27 -0.23 1.1 0.09 1.2 > 1001.474 > 248.8 > 2 5 10 $$$$