5235383 -OEChem-05032420473D 47 50 0 0 0 0 0 0 0999 V2000 1.2871 -1.8244 1.3054 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5702 0.3750 0.7418 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6961 0.7474 0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4092 4.3802 0.3548 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6128 -1.3282 1.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2759 -0.9359 0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4931 -1.3133 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 -1.4730 0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9175 -0.5740 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0048 -3.2357 1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 1.1485 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2586 -1.0080 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2613 -2.4303 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5317 -0.1823 -0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1706 2.5539 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2434 -1.0337 0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5665 -1.4007 -1.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0796 -2.4164 -1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3499 -0.1682 -1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1239 -1.2853 -1.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1522 3.4425 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5363 -1.4520 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8594 -1.8188 -1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0836 3.0727 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8442 -1.8446 -0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8555 4.7951 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4284 5.2095 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0823 -1.9499 2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5816 -0.3300 2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2195 -2.5206 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 -3.6882 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 -3.4148 2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8846 -3.7840 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2360 -3.3172 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 0.7037 -0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0198 -0.7302 1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8103 -1.3859 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6825 -3.2860 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3880 0.7142 -2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7619 -1.2738 -2.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1596 3.1181 -0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3033 -1.4719 1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0994 -2.1243 -2.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9043 2.4613 0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8509 -2.1701 -1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6052 5.5029 -0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 6.2540 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 6 2 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 11 2 0 0 0 0 4 24 1 0 0 0 0 4 27 2 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 14 19 2 0 0 0 0 14 35 1 0 0 0 0 15 21 1 0 0 0 0 15 24 2 0 0 0 0 16 22 1 0 0 0 0 16 36 1 0 0 0 0 17 23 2 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 26 2 0 0 0 0 21 41 1 0 0 0 0 22 25 2 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 5235383 > 0.8 > 12 118 32 54 10 99 102 72 92 49 79 50 86 45 5 53 105 74 107 26 115 9 119 111 60 44 103 114 62 112 76 81 97 117 61 85 90 113 41 70 108 89 116 46 75 27 42 84 96 95 48 82 19 28 77 80 83 40 2 37 120 38 66 47 73 110 64 24 4 67 15 18 94 14 55 25 1 65 33 88 29 3 104 21 30 43 36 13 11 23 87 16 31 98 51 93 35 71 17 63 34 69 58 106 78 59 101 52 68 39 109 6 22 91 100 20 57 8 56 7 > 40 1 -0.84 10 0.37 11 0.62 13 -0.15 14 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 -0.15 26 -0.15 27 0.16 3 -0.62 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.51 6 0.41 7 -0.14 8 -0.15 9 0.31 > 5 > 7 1 4 acceptor 3 1 2 6 cation 3 2 3 11 cation 6 12 16 17 22 23 25 rings 6 2 3 6 8 9 11 rings 6 4 15 21 24 26 27 rings 6 7 13 14 18 19 20 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 004FE2B70000000C > 96.9257 > 35.659 > 10411042 1 18410005520639727451 10556698 54 17466733392055108949 10693767 8 18271238434615804719 11227688 84 18335426759641761795 11377469 6 18202004339720769075 12160290 23 17625797398023951041 12293681 160 18041570225565889258 12553582 1 18409440380543362931 12788726 201 18046621209931706971 13009979 54 17826496783249892378 13149001 5 18117568550439286506 13540713 5 17608652713555444706 13590594 115 18338528469305936769 1361 2 18200315562468455246 13690498 29 18056497053870393758 13757389 114 17983874276058440249 13911987 19 18041295334310371434 14251757 5 18120644748162046493 14347332 77 18267870467512851710 14556957 393 18190205445840228228 14681490 219 18409735092561703220 14739800 52 12396838039992358871 14931854 50 18187944884477888214 14955137 171 18338253617036661267 15081414 286 18338513169988635609 15439362 3 18122906701231082573 15475509 8 18200609011919397359 15664445 248 18341331175536072710 15705408 1 18264199391391911669 15842332 3 17463406119139524450 1813 80 18272365390957533343 18222031 100 18271517667714388995 19311894 1 17834407718235421444 20101258 96 18337398149713891385 20775438 99 17981871244982313990 21049683 271 18041290971171439175 212916 134 8214138551577761806 21641784 216 17968101863029160574 22849341 161 18341063973194356633 22907989 373 18120645842829716989 23536364 44 18262791874626685605 23558518 356 17683241365458048427 23559900 14 18123187067630886232 24771293 8 18199456835081015136 24771750 20 17612324351582878252 283562 15 18261960631035743122 3388396 114 18190485873177682756 3610482 184 17611225613982872886 4017518 198 17480862352901705388 532947 4 18120935272175725073 6669772 16 17906737251526045988 6700243 42 17772496511724355534 7164475 11 18265899056111980350 9658208 31 17766825144284977192 > 535.72 10.78 6 1.46 3.85 12.28 0.34 -13.39 5.47 -1 -0.22 -0.54 -1.14 -0.33 > 1181.501 > 282.1 > 2 5 10 $$$$