941361 -OEChem-04192408493D 56 59 0 0 0 0 0 0 0999 V2000 -6.8332 3.0606 -0.5322 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0735 -5.4571 -0.5171 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 0.5166 0.0313 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5217 1.7903 0.1158 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9373 1.9533 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 -0.2063 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2821 -0.0171 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3320 2.5139 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 0.3535 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 2.3235 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5145 0.8157 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4959 -1.4900 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9635 1.6434 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8506 1.8599 1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1472 -2.2831 1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2588 0.5021 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0324 -1.9883 -0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9802 2.6236 0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3435 -3.6332 0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3881 1.2660 -1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2289 -3.3382 -1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8187 0.9712 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7489 2.3267 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8844 -4.1608 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0483 0.3027 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1868 -0.0218 1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0445 0.0096 -1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3513 -0.6556 1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2090 -0.6243 -0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3623 -0.9568 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 2.1595 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7505 2.5309 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0987 -1.2751 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2115 -0.1251 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 0.0337 1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2421 2.4569 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 3.5748 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2273 -0.2098 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3631 0.1551 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8251 3.3905 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6727 2.2486 -1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1442 1.7605 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2707 2.0944 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5097 -1.8811 2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0030 -0.2959 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5441 -1.3719 -1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2630 3.4477 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8544 -4.2738 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9842 1.0389 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8774 -3.7481 -2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6160 0.9069 -1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4175 0.1728 1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9404 0.2634 -2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4692 -0.9196 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9963 -0.8590 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2685 -1.4515 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 9 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 22 2 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 15 44 1 0 0 0 0 16 20 2 0 0 0 0 16 45 1 0 0 0 0 17 21 2 0 0 0 0 17 46 1 0 0 0 0 18 23 2 0 0 0 0 18 47 1 0 0 0 0 19 24 2 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 941361 > 1 > 1 9 16 10 4 13 7 12 20 8 6 17 14 15 5 3 11 18 2 19 > 45 1 -0.19 10 0.41 11 -0.14 12 -0.14 13 -0.29 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.18 23 0.19 24 0.19 25 0.03 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 -0.15 4 -0.81 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.27 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 0.27 7 0.56 8 0.27 9 0.27 > 7.2 > 6 1 3 cation 1 4 cation 6 11 14 16 18 20 23 rings 6 12 15 17 19 21 24 rings 6 25 26 27 28 29 30 rings 6 3 4 5 6 8 9 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 000E5D3100000001 > 90.3556 > 30.451 > 10050765 1 18266741470807896964 10119406 146 18336263531192736311 10305334 12 18408040693509097922 10369192 42 13912326767706126928 10577160 183 18042388188585208402 10622 236 18192991745664986878 10864689 126 18269005181019601358 10940486 97 18334579074334689940 11101153 10 10519694609989886258 11315181 36 17561365084449396376 11331351 85 17821730512339921372 11524674 6 17917990564237023300 11545043 162 18130224964820503722 11796584 16 18412548721785066948 11809386 21 18263645224272595946 12107183 9 18335703819401809768 12144603 126 18113623370682505500 12422481 6 17703796951047216262 12643181 29 18410855452303105236 13947934 56 18334855078029161972 14118638 360 18046068426493364700 14347332 77 18194686105472607435 14856354 85 16081380647942316417 14866123 147 18338520845517375115 15183329 4 18334014961051883296 15230672 131 18334574599611899778 15347591 1 18265897037546195876 15361156 5 17895485808059831012 15439362 3 18123191195901728469 16114785 44 15050918320547411867 17492 89 18051131689954273388 18608769 82 8286189544646490868 19311894 1 18336263543628855585 21133665 82 18337674088250722020 22311459 1 18337110069183402772 23522609 53 17897474803246612700 23559900 14 18341608274184416680 249057 3 18409449176272478852 2747138 104 9943515349774587884 335352 9 18407760317806475908 3383291 50 18343868827204267163 3534868 343 17324930747230931973 4017518 198 18131350765753870382 4073 2 18341331176131924768 4403749 210 18059284487845216550 44062 13 18337110171745120668 444769 64 18334580118043300248 44802255 64 17531238436268632463 484985 159 18337104674435363207 5081480 168 14779547945842416268 5085150 59 18131347518531695486 513202 73 18191314981827233531 531348 171 18336549412172441635 559249 180 18409167718406526497 59755656 520 18408317783750980221 6058803 2 18048899655475615957 6371380 46 18343013359396668520 6669772 16 18270686338382032263 6691757 9 18272660021529861481 70251023 43 17689153839502680739 7970288 3 17619630623677556934 > 592.88 20.94 4.78 1.18 46.01 6.39 -0.08 -2.82 0.25 -10.66 0.45 0.31 0.27 -0.56 > 1283.029 > 325.4 > 2 5 10 $$$$