51035373 -OEChem-04242423323D 61 65 0 0 0 0 0 0 0999 V2000 2.8943 3.8216 -0.4337 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 2.5535 -0.4069 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4928 0.0978 0.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1330 1.0495 0.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8351 -1.8199 0.3505 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2353 -1.6602 0.2086 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 -3.8433 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2550 -4.5926 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1359 -4.7325 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2603 -5.7696 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0756 -2.3338 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 -0.0482 1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1742 0.2389 -1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 -0.4840 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4326 1.0444 1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2514 1.3218 -1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9023 0.3260 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 -0.3278 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3666 0.4240 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8203 1.7199 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2906 0.4499 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5520 1.1217 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9809 2.4723 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4094 -0.9173 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2173 1.8363 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7804 0.4783 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5347 2.5592 0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6379 -1.5609 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8235 -0.8630 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5864 4.3921 -0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9772 3.0457 0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2666 -4.1046 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1943 -4.8045 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4801 -4.1497 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7415 -4.3304 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2996 -5.0615 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3563 -6.4844 0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2405 -6.3157 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7607 0.0286 2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 -1.0420 1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5978 -0.7265 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4581 0.5237 -1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9645 2.0241 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1242 0.8801 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8169 1.3700 -1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 2.3038 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8374 2.1762 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2676 -0.0312 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5035 -1.4895 -0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7136 1.0066 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5445 2.9813 0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9691 3.1582 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0862 2.6696 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6716 -2.6063 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7799 -1.3645 -0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 5.4716 -0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0826 4.2504 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9882 4.0295 -1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8764 3.6011 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2671 2.2163 1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2990 3.7219 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 30 1 0 0 0 0 2 25 1 0 0 0 0 2 31 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 5 11 1 0 0 0 0 5 14 2 0 0 0 0 6 11 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 24 2 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 21 48 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 24 28 1 0 0 0 0 24 49 1 0 0 0 0 26 29 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > 51035373 > 1 > 3 46 35 17 48 13 44 15 28 45 10 39 32 8 30 26 49 1 50 24 40 4 33 19 18 12 20 23 2 47 5 37 16 25 14 27 22 11 31 43 38 34 41 9 21 42 36 29 51 7 6 > 33 1 -0.36 11 0.51 12 0.37 13 0.37 14 0.41 15 0.37 16 0.37 18 0.31 19 0.1 2 -0.36 20 -0.15 21 -0.15 22 -0.14 23 0.08 24 -0.15 25 0.08 26 -0.15 27 0.14 28 -0.15 29 -0.15 3 -0.84 30 0.28 31 0.28 4 -0.84 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 54 0.15 55 0.15 6 -0.62 7 0.11 > 7 > 10 1 1 acceptor 1 2 acceptor 1 4 cation 3 3 5 14 cation 3 5 6 11 cation 4 7 8 9 10 rings 6 17 18 20 21 23 25 rings 6 19 22 24 26 28 29 rings 6 3 4 12 13 15 16 rings 6 5 6 11 14 17 18 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 030ABCED00000003 > 147.1991 > 50.928 > 10411042 1 17833552293457155570 10595046 47 18413387636298577489 10622 236 18058143087428797047 10693767 8 18129391397763726134 10835480 77 18334005095997126109 11135926 11 18337944675612249959 11719270 70 18410848885013351354 12107183 9 17765722321943979353 12236239 1 18060422430039166333 12730499 353 18335428975353009002 12788726 201 17417820517728889937 13009979 54 17557423180618493346 13533116 47 18341892940505846787 1361 2 18409448119757399211 13631057 29 18127126601468276919 13692114 37 18122614226384022322 13785724 45 17766566750457240255 13911987 19 18118433733763641862 14790565 3 18122063371179676375 15250474 111 18271229587421063687 15400415 2 18338516473135237485 15420108 30 18337378466179304682 15775530 1 17824855379397429578 15840311 113 18117849807475568717 15927050 60 18341612676325539102 16728300 4 17389062761208761232 16992752 21 17690569581295003790 16993427 108 17172347799345677650 16993438 75 17901670689388355179 17492 89 18267864978581167747 17844677 252 18339648824415021145 1813 80 17696480576763130174 18681886 176 18412538825837662538 19319366 153 18272364325604956622 19427546 62 18265334095871011580 20028762 73 18342737434039469534 20775438 99 17542178473190022061 21033648 144 17896311588093780661 21033648 29 18126837425467901992 21133410 32 16159677893217251242 23559900 14 18267297630465165107 23845131 108 18263923405114736282 23929065 36 17479158118298730472 255183 451 18055075363064459031 3103668 31 17761497293168290846 335352 9 18336833095881012460 4073 2 18334300890136091931 4144715 1 18115881715736426945 4149490 64 18261114067629045411 4403749 210 18048596216193759656 513532 50 18272100387750193804 5309563 4 17977947882577981086 613672 6 17616226114607507438 6695519 79 18055088793827737707 6700243 42 16836023612095261046 70251023 43 18048321045986290594 7970288 3 17618783553179803199 9777508 108 17763459917518299936 > 606.3 14.44 6.51 0.91 21.05 7.55 0.11 -6.15 -0.11 -11.9 -0.69 0.32 -0.17 -0.64 > 1318.314 > 331.5 > 2 5 10 $$$$