53245615 -OEChem-04252403063D 65 69 0 0 0 0 0 0 0999 V2000 -3.5750 3.4282 0.7617 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0873 2.8689 -0.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7345 0.7053 0.2403 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 0.8973 -0.6850 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 1.2030 -0.4352 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7641 -1.3729 -0.2827 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 -2.2183 0.1628 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3879 0.9253 -1.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0829 1.7658 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8031 0.4442 -1.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4934 1.3037 0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3043 -0.1450 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7364 1.2580 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 0.1236 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3291 2.3710 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4828 -0.9787 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5263 0.1866 -0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6446 -2.3480 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2025 1.4152 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8475 -0.7492 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7117 2.4125 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0903 -3.7257 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5697 1.6157 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9090 0.2280 -0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3928 0.5322 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5017 1.3411 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4219 -3.7742 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2674 4.5217 1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 -3.4741 1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 -4.1189 -0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1720 3.9232 -0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4519 -3.5190 1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5673 -4.1638 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1952 0.9810 1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2055 -3.8638 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4234 1.9528 -2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 0.3057 -2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5683 1.7533 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1156 2.8004 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4223 0.5807 -2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7852 -0.6250 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4413 0.3130 1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8834 1.9864 1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1004 -0.7041 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5291 2.2311 -0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5075 -1.5861 0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5097 -4.2026 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4316 -4.3263 -0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2428 3.2414 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5239 -0.6079 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5784 1.3717 0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5145 5.2704 1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7639 4.2253 2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9534 5.0015 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4835 -3.2034 2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6913 -4.3520 -1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7554 4.8481 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4409 4.0601 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6982 3.7856 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9489 -3.2840 2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1543 -4.4304 -1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2815 1.1005 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9552 0.1501 2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7527 1.9085 1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2892 -3.8968 0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 28 1 0 0 0 0 2 23 1 0 0 0 0 2 31 1 0 0 0 0 3 25 1 0 0 0 0 3 34 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 12 2 0 0 0 0 6 18 1 0 0 0 0 7 16 1 0 0 0 0 7 18 2 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 16 1 0 0 0 0 14 19 2 0 0 0 0 15 21 2 0 0 0 0 16 20 2 0 0 0 0 17 24 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 20 25 1 0 0 0 0 20 46 1 0 0 0 0 21 26 1 0 0 0 0 21 49 1 0 0 0 0 22 27 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 32 1 0 0 0 0 29 55 1 0 0 0 0 30 33 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 35 2 0 0 0 0 32 60 1 0 0 0 0 33 35 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 M END > 53245615 > 1 > 4 78 86 31 80 56 47 29 94 54 55 66 63 40 76 35 77 53 39 84 20 58 50 7 16 91 37 17 28 52 43 95 44 97 71 38 98 64 79 88 67 92 81 19 34 10 21 12 73 75 96 89 62 11 74 60 32 45 26 65 25 72 6 46 68 8 3 70 1 42 69 85 51 22 27 57 48 59 83 87 9 49 15 18 33 23 5 93 24 82 30 41 61 14 36 90 13 2 > 45 1 -0.36 10 0.37 11 0.37 12 0.41 13 0.1 15 0.08 16 0.31 17 -0.15 18 0.48 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.29 23 0.08 24 -0.15 25 0.08 26 -0.15 27 -0.14 28 0.28 29 -0.15 3 -0.36 30 -0.15 31 0.28 32 -0.15 33 -0.15 34 0.28 35 -0.15 4 -0.84 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 55 0.15 56 0.15 6 -0.62 60 0.15 61 0.15 65 0.15 7 -0.62 8 0.37 9 0.37 > 8.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 3 4 6 12 cation 3 6 7 18 cation 6 13 15 17 21 24 26 rings 6 14 16 19 20 23 25 rings 6 27 29 30 32 33 35 rings 6 4 5 8 9 10 11 rings 6 6 7 12 14 16 18 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 032C76AF00000004 > 164.5472 > 56.005 > 10032420 55 18130488770270765913 10050765 1 18193839465378554996 10816530 23 18409171034105513832 1100329 8 18410570717203753812 11135609 187 18264194839301745989 11513181 2 18201720622344388663 11578080 2 17773294924570125002 12107183 9 18334846187927057074 12156800 1 18121749946078668019 12788726 201 18048026664801874778 1361 2 18336549300450278297 13692114 37 18270104824910128487 14394314 77 18412830201568350537 14790565 3 18339927021914895197 14904385 31 18409731751034546363 15131766 46 15649050584531088238 15347590 135 18200328636992723561 15400415 2 18339362938174912945 15664445 248 17478337435452464519 15927050 60 18412825750659081383 15968369 153 17913473912452505019 16112460 7 18335978671364759858 16993438 75 18263088863284388339 17138139 8 17984671590019408151 19319366 153 18271235028363171703 19427546 62 18337395941668249033 21133410 90 17416413276274776923 21197605 99 18336555954289140867 21236236 1 18264203793564954246 22311459 1 18408602540425778028 23576562 1 18116731788596085124 244849 19 17988102044701900558 350125 39 18119527889667289412 3633792 109 18261941978636563221 4058900 60 18266467507522992321 4073 2 18411135879418539466 4340502 62 18410014307963174589 469060 322 15936960950832792847 5080951 261 17970041517895063802 5171179 24 17555443286641479187 59755656 520 18335415768740128030 6036956 94 17684937194866488797 653340 110 18195243549356849370 > 682.75 14.51 6.41 1.21 8.17 4.18 -0.01 -13.83 -2.92 -5.42 -1.33 -0.34 0 -1.17 > 1492.004 > 368.2 > 2 5 10 $$$$