9631150 -OEChem-03192406023D 49 52 0 0 0 0 0 0 0999 V2000 4.4418 -0.0502 2.1785 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8432 1.1481 0.5270 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1227 -0.4774 0.2726 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2380 -1.2506 0.2600 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5571 -1.0321 -2.1247 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5342 -1.6660 0.0113 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6389 0.5521 -0.2814 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4784 -0.0319 0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4832 0.8915 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5329 -1.0332 0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2740 -0.4522 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3998 2.4171 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 1.9907 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7845 -2.4583 1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8892 -0.1613 1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0039 -1.1062 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5991 3.4496 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1728 3.2168 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8290 -0.4683 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3148 -0.6253 -1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1656 -0.5796 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2255 -0.9079 -2.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9936 -0.8642 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4904 -0.7808 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7585 -1.1672 -0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8907 0.9828 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9993 0.1610 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8952 -2.1332 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0510 2.4358 -0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4688 2.5335 0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 1.8633 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -2.6478 1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -2.7899 2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5564 -3.0803 0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0165 -2.1923 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9854 4.4524 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4519 4.0673 -0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2656 -0.5432 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5945 -0.4590 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1561 -2.2415 0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8968 -1.0460 -3.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0651 -0.9678 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9936 0.5343 -0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3813 -2.1693 -1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5490 -3.1433 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6320 -1.8390 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0871 2.9540 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4686 2.5754 -1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7156 2.9038 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 16 2 0 0 0 0 4 24 1 0 0 0 0 4 40 1 0 0 0 0 5 22 2 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 2 0 0 0 0 7 24 2 0 0 0 0 7 26 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 30 1 0 0 0 0 13 18 2 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 9631150 > 0.8 > 1 60 45 24 10 76 29 73 47 35 43 46 62 31 57 41 4 37 56 75 72 26 44 61 19 78 53 25 30 32 21 42 8 51 77 18 36 66 71 23 38 68 58 50 40 15 70 9 69 59 27 48 39 13 65 67 28 5 63 2 12 33 3 74 20 7 14 49 54 64 52 17 34 55 22 6 16 11 > 40 1 -0.57 10 -0.18 11 -0.09 12 -0.18 13 -0.11 14 0.18 15 0.57 16 0.48 17 -0.15 18 -0.15 19 0.09 2 0.33 20 -0.15 21 -0.15 22 0.16 23 0.16 24 0.72 25 0.17 26 0.17 27 -0.15 28 0.14 29 0.14 3 -0.49 30 0.15 31 0.15 35 0.06 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.46 40 0.4 41 0.15 42 0.15 43 0.15 5 -0.62 6 -0.62 7 -0.62 8 -0.24 9 -0.2 > 5 > 11 1 1 acceptor 1 2 cation 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 4 4 6 7 24 cation 5 2 8 9 10 11 rings 6 2 9 12 13 17 18 rings 6 5 19 20 21 22 23 rings 6 6 7 24 25 26 27 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0092F5AE00000001 > 85.2468 > 55.923 > 10670039 82 17894348865707428029 10693767 8 18343303669437449326 12166972 35 18202282541715817177 13533116 47 16200433572406600954 13540713 4 17899989527434323658 13668630 136 17917712418382745055 13782708 43 17203048470051951406 14294032 229 17898291593887852020 14918310 93 17631458882148450518 15183329 4 18333167258971494577 15238133 3 18040708156545881138 15439362 3 18048318031405155700 15475509 8 18270410399027152920 15849732 13 17988640813240053327 16728300 4 13685192860197116054 16994733 274 15213022665192881964 17844677 252 18408884071136356065 18222031 100 18413109463687370760 18681886 176 18343293799628483331 19319366 153 17531238444579583826 20105231 36 18337118942786686491 21267235 1 18410294740143819827 21279426 13 18409443687604942093 21307412 95 18201175290457325102 21641784 216 17749677285666164948 21792961 116 17967823721274638690 22224240 67 8862941654208217578 23081809 10 17531239539864087867 23522609 53 17459483160309500733 23559900 14 18339354279620772601 23569943 247 17913784820629865122 23576562 1 18042976573440686111 24771293 8 18054486257482696848 24771750 20 18045516453969969588 3004659 81 18260828215220556361 340366 18 18201157770794594519 4093350 32 17846492682227606328 437815 12 18202004317391188293 59755656 215 18412826854465312438 6328613 192 17530971301665275645 > 561.05 20.45 2.9 1.39 23.06 2.65 0.43 -9.47 8.47 1.6 -0.09 -2.96 -0.47 1.31 > 1234.491 > 301.8 > 2 5 10 $$$$