68723289 -OEChem-04252412283D 50 53 0 0 0 0 0 0 0999 V2000 7.0869 0.5656 0.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4859 1.2832 -0.0363 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 0.4335 0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2194 -1.0364 -0.1014 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8715 -0.4366 0.0854 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2684 3.5484 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8939 3.6587 -0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8006 2.1267 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9165 2.6339 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8219 1.1071 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6303 0.1748 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5269 -0.6586 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 -1.9632 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4041 -2.1056 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4413 0.8693 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1656 -3.0882 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9235 -3.3962 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9426 0.7888 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7115 -4.3663 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0921 -4.5201 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6048 0.4141 1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6732 1.0886 -0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9975 0.3394 1.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0660 1.0140 -0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7280 0.6394 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7711 0.8856 -0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2025 3.8216 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9615 4.2521 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4954 4.6695 -0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9922 3.5014 -1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9742 1.9048 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7672 2.0421 0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9904 2.7095 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6761 2.8791 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7570 1.2199 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2396 0.1138 0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 -1.1425 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1033 1.3952 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1157 1.4765 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9158 -3.0142 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0008 -3.5437 -0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 -5.2382 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5266 -5.5143 -0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0461 0.1781 2.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1694 1.3795 -1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5077 0.0468 2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5710 1.2595 -1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8428 0.7751 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6055 1.9281 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5187 0.1842 -1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 3 12 2 0 0 0 0 4 11 2 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 37 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 68723289 > 0.8 > 1 46 36 19 26 47 20 15 29 39 32 34 21 17 44 3 8 48 45 9 18 33 14 30 37 31 38 24 11 27 22 5 43 6 41 35 42 25 10 40 16 23 7 4 12 28 2 13 > 31 1 -0.36 10 0.37 11 0.72 12 0.41 14 0.31 15 0.51 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.28 3 -0.62 37 0.4 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.87 9 0.37 > 6.2 > 7 1 1 acceptor 1 5 donor 4 2 3 4 11 cation 6 13 14 16 17 19 20 rings 6 18 21 22 23 24 25 rings 6 2 6 7 8 9 10 rings 6 3 4 11 12 13 14 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0418A25900000001 > 94.3519 > 35.554 > 10165383 225 18343026562916972729 10319926 262 18199449126337080720 10411042 1 17906453591071267215 105312 117 18411699867910203429 10595046 47 18118123808971060748 10940486 97 18262805184831173236 11049842 53 18190769486504638398 11056379 131 18338516472992669634 11103572 95 18341324498117896978 11545043 162 17987800847324751018 11763715 3 17469341673384338023 11796584 16 18342460344830957798 12107183 9 18190730956748618906 12144603 126 18114180810456266538 12236239 1 18040152933840291008 12293681 160 17774719758189482713 12390115 104 18271531918520885233 12597179 24 18201160966234412590 12788726 201 18046071724395329355 13757389 114 18409736183098177284 138480 1 17330272767486924515 13911987 19 18264193752401246349 14251757 5 18412829122524432600 14294032 229 18413673517922225067 14508225 48 17910099545885068727 14790565 3 18339361834236228273 14866123 147 18339644555054187147 15042514 8 18193840577216188331 15230672 131 18337674114754573662 15439362 3 18123190095519454726 15890870 6 18338234860825438709 15927050 60 18340765957582177431 16719943 64 18411416185320412865 167882 2 18122624951275978459 16988056 13 16605739628345060693 16990350 14 17691973661231505832 16990366 60 10302654282789454461 16992828 155 17749098968125015540 17844677 252 18267307723933521232 17913733 40 18197795323304450473 17980427 26 17980750550859963071 18785283 64 17903352607344761491 20554085 129 18058430042002282497 21033650 10 18189919650347891486 21065201 7 18271238443595525146 21133410 127 17682402442423831572 21315764 119 18339936935469346726 21756936 100 18413100658846333597 23559900 14 17981318199386006840 255183 313 18199487596322688571 3411729 13 18117276948303738273 3610482 184 17823718510818871980 4015057 19 16415189122338728352 4107672 100 18337682996645857964 5265222 85 18339368590683566680 5385378 56 18196379113383401801 57124632 79 18050559652129700177 59755656 520 18409724041257013388 6327066 14 18335135333272597317 6669772 16 18200318701820679551 6700243 42 17623050006181443454 7226269 152 18131634469676098056 77188 2 17474105879259480623 7808743 9 18409446985807204225 9981440 41 18336831879961675569 > 509.27 15.62 5.27 0.9 25.77 5.34 -0.1 -15.26 0.95 -10.39 0.66 1.17 -0.22 -0.42 > 1103.073 > 276.6 > 2 5 10 $$$$