25237207 -OEChem-04252413233D 47 50 0 0 0 0 0 0 0999 V2000 5.8670 -3.9588 0.1593 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6695 1.7013 -1.7567 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8588 1.5553 0.3575 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9636 0.2448 0.0186 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2573 0.0107 -0.3062 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1566 -2.5372 0.9906 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7027 2.5647 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1847 1.3120 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0638 2.6420 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 0.3648 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.1904 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2358 -0.7507 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0982 3.7193 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5779 3.8866 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2085 1.1180 -0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9779 -1.8352 0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3784 -0.7439 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4421 4.9514 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 5.0348 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 -2.9129 0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2631 -1.8216 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0052 -2.9059 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8475 -0.8410 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2564 -1.2257 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0157 -3.8871 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0121 -0.6823 -0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8699 -2.1408 1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3394 -1.0653 -0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8596 -1.9877 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6185 -0.7860 -0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1522 3.6918 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6244 3.9785 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0959 -1.8580 1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5936 0.0915 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1802 5.8412 0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2115 5.9919 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 -3.7546 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1303 -1.7521 -1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5776 -0.2332 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3226 -1.3228 1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5900 -4.8060 -0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6672 -3.0514 -0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7364 -3.8618 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5912 0.0401 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3339 -2.6006 1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9475 -0.6550 -1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8894 -2.3193 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 25 1 0 0 0 0 2 15 2 0 0 0 0 3 9 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 39 1 0 0 0 0 5 23 2 0 0 0 0 6 27 1 0 0 0 0 6 29 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 30 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 31 1 0 0 0 0 14 19 1 0 0 0 0 14 32 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 21 2 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 25237207 > 0.8 > 1 17 9 24 25 14 13 15 7 22 10 19 4 6 20 3 12 23 8 16 5 2 18 21 11 > 42 1 -0.36 10 0.31 11 -0.15 13 -0.15 14 -0.15 15 0.54 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 0.3 24 0.09 25 0.28 26 -0.15 27 0.16 28 -0.15 29 0.16 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.37 40 0.06 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.51 6 -0.62 8 0.09 9 0.31 > 6 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 6 12 16 17 20 21 22 rings 6 3 7 8 9 10 11 rings 6 6 24 26 27 28 29 rings 6 7 9 13 14 18 19 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 018116D700000001 > 104.0606 > 50.786 > 10050765 1 18410573955156291253 10319688 140 18337956804599952044 10411042 1 18339923719206103910 10951579 204 17024002945109140567 11227688 84 18124580994946294079 11297750 10 18333723603123394589 114674 6 18115582785025558450 117089 54 18196943162659423902 12107183 9 18270694065286764649 12293681 160 12252193939330683854 12342043 65 18260263071255960237 131258 43 18339935823036030548 13248334 5 18267867374994097048 13533116 47 18338801242694268369 13540713 4 18263906813466635621 1361 4 17980196711086934303 13631057 29 18189618233849049002 13692115 27 18201728301381006540 13782708 43 18186513315938190767 13785724 45 18341899562833447797 13911852 28 18411418388849502263 13955234 65 18197496444377068113 14068700 675 18131073701523507979 15351339 4 17677606458570767362 15400415 2 17474387354336639009 15927050 60 17908986852417092230 16096371 109 17914043463549368737 16990366 60 18334570239935453186 16992752 21 18268158565718873606 17492 89 18411981386496340185 20165401 70 18341611590305552407 20505436 4 17414157137594777349 20775438 99 18047740787552809747 21033650 10 16153699874666665501 21049683 271 18335989757092361796 21130935 74 18193846062664853195 21133410 32 16300394576955855522 2132832 1 18131360708829734505 21344244 78 18130213952087143865 21703447 108 18337945787966932441 21716022 299 18261410944173753020 22033318 11 17986699059528073121 22311459 1 18267865180234108280 22899556 105 18267322975784487262 23559900 14 18337387249287178683 23845131 108 17475228484377995777 244849 19 18116407376482968285 24893989 43 17700138991003732175 249999 5 18196650911260880137 255183 451 18341897376805864270 3178227 256 18194395817719313120 32027 91 18409164454928181507 3421961 26 18410572933053632569 3627633 1 18194683666163675164 4073 2 17974570509849272803 4144715 1 18115026441929479577 437815 12 18335701620394176903 46194498 28 17603862359702950804 465052 167 18342460330875450566 5309563 4 18339359656545410274 636775 8 18268437824646304566 6695519 79 17188151513609489209 6697151 62 18195782173153524661 70251023 43 18408605851011925296 77188 2 18411699872532939012 7970288 3 18339078181653543902 86090 222 17604146034140838435 8863177 126 18334293201923280695 9658208 31 17243824954518104885 9962374 69 18270952566035230135 > 565.14 18.42 6.71 1.01 31.53 6.8 0.08 -30.95 0.63 -10.34 -1.46 0.44 -0.15 1.74 > 1251.68 > 300.8 > 2 5 10 $$$$