58261762 -OEChem-04242419543D 48 51 0 0 0 0 0 0 0999 V2000 1.2208 -0.5605 0.0306 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 -0.6728 -0.0143 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3075 -4.6695 -0.5833 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1212 0.7850 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2119 0.6762 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3826 1.4939 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5301 1.2632 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 -1.2174 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1123 -2.6554 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3063 1.3053 -0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6751 2.3654 1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4328 0.9979 0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9017 2.0954 -1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8146 2.8599 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0784 2.3971 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5222 1.9884 -0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8910 3.0484 1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7069 1.5649 0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1758 2.6623 -1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8961 -3.4176 0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1832 -3.3235 -0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1144 3.5904 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4405 3.0035 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 -4.8050 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3080 -5.3770 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4389 -6.8633 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1296 2.5480 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 0.6322 -1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9713 2.5220 1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 0.3539 1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2153 2.3102 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2342 1.8324 -1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1086 3.7226 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4017 1.3499 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4546 3.3067 -1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 -2.9584 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0047 -2.7989 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8680 3.0001 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4742 3.7880 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0140 4.5607 0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1360 2.3408 -0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8170 3.1760 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4307 3.9743 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -5.4104 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4002 -7.3085 -0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 -7.1669 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4585 -7.2643 0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 2 9 2 0 0 0 0 3 22 1 0 0 0 0 3 26 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 10 21 1 0 0 0 0 10 22 2 0 0 0 0 11 17 1 0 0 0 0 11 29 1 0 0 0 0 12 18 2 0 0 0 0 12 30 1 0 0 0 0 13 19 1 0 0 0 0 13 31 1 0 0 0 0 14 20 2 0 0 0 0 14 32 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 16 24 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 25 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 58261762 > 0.6 > 1 7 3 2 6 8 5 4 > 36 1 -0.62 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.14 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 0.16 23 0.14 24 0.14 25 -0.15 26 0.17 27 0.14 28 0.15 29 0.15 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 4 0.31 45 0.15 5 0.31 8 -0.15 9 0.62 > 3 > 7 1 1 acceptor 1 3 acceptor 3 1 2 9 cation 6 1 2 4 5 8 9 rings 6 3 10 21 22 25 26 rings 6 6 11 12 15 17 18 rings 6 7 13 14 16 19 20 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0379010200000001 > 87.1107 > 35.523 > 10074138 170 17979610636042167376 10411042 1 17330272771618744815 10721379 63 18054234223989698549 10815517 723 17909560789498379547 1100329 8 18339925918462020250 11014199 57 16825030634325792566 11056379 131 17905335379218532116 11763715 3 17108770076724215428 11796584 16 18339646754853012972 12107183 9 18335125502640972800 12160290 23 17911776270340024816 12293681 160 17989208148456084088 12516196 113 17474104303069799403 12730499 353 18338244769483425329 12788726 201 17982148317448208271 13004483 165 17473545132075090930 13140716 1 18411416185378298723 13248334 5 18122624950832483395 13590594 115 17114107660232526393 13692114 37 18339630235443389755 138480 1 17834114139086159595 13911987 19 17903949680887735862 13955234 65 18267306417962737585 14790565 3 18410575101842948097 15042514 8 17690281929336766602 15230672 131 18408610275893395766 15347591 1 18050566546434302080 15878777 1 15802418840899855746 15927050 60 18411418449391033734 16087824 20 18049440650474091711 16988056 13 17542208074199506276 17539 30 17907856563084879726 17913733 40 18339658771369479297 17980427 26 18269264682204530469 1813 80 17266377977706631783 19301679 30 17903079177169396490 19304671 126 15602522765232309423 19319366 153 18343016653979157525 20238998 120 17401198972180261712 21033648 29 18341325699269037896 21049683 271 17829907437710682535 21120745 212 17326627288834271116 21792938 169 18194098743526475575 21796203 349 17476676108138435003 22311459 1 18122343484678101714 23523766 6 17690278206016722783 23559900 14 17832417606400192081 23845131 108 18409166623685673387 23929065 36 17836910571324599728 249999 5 18266458711725103097 255183 313 18051716600344875595 283562 15 18197489830802301535 3091708 16 9335397424065568499 3103668 31 17903911503097436911 3627633 1 17546162368910045063 4046055 4 17618784003828388679 4058900 60 18341344304972074225 4409770 3 18048872189338475775 504843 32 18263919002656973028 5385378 56 18339367340664266569 563151 97 18339068368248780917 59755656 520 18339073891044207220 6442390 28 18410578422137829405 6669772 16 18341337704033958822 6673363 416 17332534467576222766 6691757 9 18195781155288805056 6695519 79 18269578133782342417 6697151 62 17397524426586543797 6698420 124 18129961056118473088 6700243 42 17332006044616097884 6703917 75 18267043780338807181 77188 2 17474106501433126391 7808743 9 18191306190061281428 9658208 31 18339932627021595108 9777508 108 18196370553170630928 9981440 41 18408605889861647657 > 540.7 10.61 9.2 0.99 0.49 22.9 0 -23.09 -0.03 -0.62 -0.04 0.01 -0.5 1.25 > 1199.811 > 287.1 > 2 5 10 $$$$