51361196 -OEChem-05112407313D 41 43 0 0 0 0 0 0 0999 V2000 -1.0518 -3.7400 0.4058 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6819 3.0654 -0.4136 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4135 -2.1327 -0.6713 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2206 -2.8598 -0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 -0.8296 0.1981 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2845 -3.8292 0.1704 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6220 -1.6248 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2928 -1.7540 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4195 -0.4003 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 -3.2199 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1895 0.4895 -1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4097 -0.1251 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9517 0.0664 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 -1.0673 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9496 1.6542 -1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1698 1.0395 0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9397 1.9292 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0566 0.1653 -0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7374 1.0322 0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7328 2.1957 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9472 1.2299 -0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6279 2.0969 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6854 3.3340 0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6774 3.2843 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2049 -3.0157 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3975 0.1322 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 -4.8079 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 0.2901 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5999 -0.8066 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7665 2.3430 -2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 1.1916 1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2379 -0.5749 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9026 0.9751 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8048 1.2957 -1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4546 2.8394 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4853 3.0667 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1771 4.2288 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1338 3.6007 -0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 3.3961 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4494 2.5077 0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1705 4.2326 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 14 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 11 15 1 0 0 0 0 11 28 1 0 0 0 0 12 16 2 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 15 17 2 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 18 21 1 0 0 0 0 18 32 1 0 0 0 0 19 22 2 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 51361196 > 0.8 > 3 2 4 1 9 8 7 6 5 > 35 1 -0.57 10 0.62 11 -0.15 12 -0.15 13 0.09 14 0.54 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.14 21 -0.15 22 -0.15 23 0.14 24 0.28 25 0.4 26 0.37 27 0.37 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.52 5 -0.54 6 -0.41 7 0.07 8 0.12 9 0.03 > 5 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 5 4 6 7 8 10 rings 6 13 18 19 20 21 22 rings 6 9 11 12 15 16 17 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 25 > 030FB5AC00000003 > 98.6338 > 47.305 > 10411042 1 17256808893461253451 10937287 8 18410858775853470315 11049842 53 15838187178860633383 11135609 187 18336814360996238541 11135609 201 18270406108613378825 12107183 9 18262501672983187776 12128747 34 15216356246919556662 12390115 104 18338811124928758764 12633257 1 15792022215424972865 12788726 201 17758691326503212094 13140716 1 18334296431185000690 13590594 115 17618230507309170658 13878862 14 17899965046564224925 13965767 371 18040991835004507196 14142880 1 18116144665690722759 14251764 75 18271253729194760265 14508225 48 16902986601367083038 14739800 52 17981867938484899688 14767858 380 18197760276445427991 14848178 96 18412261709735909201 14849402 71 18265336101578807306 15142526 21 18261676970131773035 15342168 16 18336548227193919885 15475509 8 18126854785894451966 17810953 82 18265336114374103205 19784866 34 18411419505583418041 20157964 124 18263922130184591645 20567600 9 18267598904866453548 20715895 44 18192423079015467089 20739085 24 18041003903926133620 21033648 144 18113327622368524877 21133410 127 18041002778513762924 21133410 221 16839355574572001584 21304253 13 18266451002728682066 22122407 14 17836100979049224145 235170 7 15626223519967605789 23558518 356 18187650270527123930 23559900 14 18121218684610149171 23929065 36 17767384048842811994 245318 6 18188224151193088133 283562 15 18192426596662553083 2838139 119 18130218371961937908 3472631 163 18129662994236319877 397830 11 17971214560260481001 469060 322 18120675770768633659 474 4 18335700494928012171 5048184 11 18410015459062096941 5104073 3 18186518808520588507 6034566 193 18189069740170100869 6328613 192 18334582386878042692 633830 44 18342174436329451999 6523845 18 17978833156614153627 67856867 119 18267015068803465779 7064713 232 18335975467429952636 7288768 16 18113900502334034563 7808743 9 18266457788133171680 84936 182 18343580711764661282 9849439 229 18411695495786892641 9981440 41 18336264655830278402 > 461.36 11.92 4.89 0.99 4.06 2.17 -0.09 -16.56 0.42 -2.05 0.65 -0.03 -0.36 -0.76 > 1009.557 > 251.1 > 2 5 10 $$$$