1131425 -OEChem-04242410093D 47 50 0 0 0 0 0 0 0999 V2000 -1.5238 0.7450 -0.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5358 -0.1109 0.8485 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8102 -0.2382 -1.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8908 -1.3191 0.4203 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0548 -0.4602 0.8410 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 -4.5849 0.2557 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9436 3.0597 0.4838 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1060 0.2315 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6909 0.0393 -0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4163 -1.3989 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6164 -1.0441 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 1.3221 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5545 -2.0479 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7946 0.9894 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2791 1.0842 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0683 -1.9852 -0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6950 -0.2312 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6269 0.7637 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4616 2.7122 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7083 0.5180 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1344 0.5658 -2.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5222 0.4002 -2.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7166 -3.4409 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8564 0.4522 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2007 2.1779 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1269 0.2231 -0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7132 0.6173 1.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2425 0.1595 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8287 0.5538 2.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0934 0.3248 1.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5621 -0.0782 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0658 2.0358 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6771 -1.6269 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0903 -3.0730 -0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2506 -1.8405 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2266 3.4858 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0793 2.8065 -1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6789 2.9708 0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6134 0.5370 -3.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2795 0.2179 -2.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3304 -0.0592 1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7078 -0.2133 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2551 0.0929 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7450 0.7970 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7125 0.6825 3.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9342 0.2832 2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4214 -0.2723 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 31 1 0 0 0 0 2 47 1 0 0 0 0 3 31 2 0 0 0 0 4 11 1 0 0 0 0 4 17 2 0 0 0 0 5 17 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 23 3 0 0 0 0 7 25 3 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 21 2 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 26 43 1 0 0 0 0 27 29 2 0 0 0 0 27 44 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 M END > 1131425 > 0.8 > 2 3 5 7 6 8 4 1 > 41 1 -0.28 10 -0.14 11 0.34 12 -0.14 13 0.04 14 -0.11 15 0.07 16 0.14 17 0.41 18 0.09 19 0.14 2 -0.65 20 0.09 21 -0.15 22 -0.15 23 0.49 24 0.05 25 0.48 26 -0.15 27 -0.15 28 0.09 29 -0.15 3 -0.57 30 -0.15 31 0.63 32 0.15 39 0.15 4 -0.62 40 0.15 41 0.4 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.5 5 -0.9 6 -0.56 7 -0.56 8 0.03 9 -0.03 > 3 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 3 2 3 31 anion 3 4 5 17 cation 5 1 18 20 21 22 rings 5 8 9 10 11 13 rings 6 24 26 27 28 29 30 rings 6 4 8 11 12 15 17 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 001143A100000002 > 121.418 > 61.053 > 10 15 17822006549718845768 10165383 225 18337391643229139644 10411042 1 17979072683796265062 10591671 39 15482674589491780465 10670039 82 14907915842143137113 11135609 201 18272081760508919688 11796584 16 14273749455560274689 12236239 1 17703791409758668909 12596602 18 17988929942476206819 13533116 47 18341895160898339787 13540713 4 17897432905059184500 13782708 43 17532371967979289274 14251764 18 17775566459647543897 14341114 328 17988926669151951285 14347329 18 15123521267477247035 14565420 104 18412823612360551050 14849402 71 18129942411259375992 15183329 4 8935004754948119965 15188451 53 14562522990477271148 15328829 1 17846489370802488325 15475509 35 16516230857383148632 15510800 12 17386305228806113195 15685185 35 17985545804737781608 19315958 150 18409172100122656915 19319366 153 18272647948492927342 19377110 9 17988924444854647235 1979834 28 18186811283177679700 20505436 4 17917989516507882182 21130935 74 18336272233118049811 21623969 137 18260830379957653758 22224240 67 18335982051192356434 23559900 14 16154002356323386549 23572383 38 17894926126513199467 23845131 108 18336546144098280402 3004659 81 13551476977308074485 3178227 256 18335698322513213834 3383291 50 16805615780978997393 3633792 109 18336823109970701085 3663271 9 18130793318038105059 4073 2 18337113457738448371 4340502 62 18411984667165259782 4403749 210 18119532295623214522 5104073 3 18265600156900986122 5758199 1 18343302608500976784 6523845 18 18335148575136247646 86090 222 17677631773303078131 9658208 31 14045729435657139941 > 600.43 20.86 2.88 1.53 22.5 2.79 -0.03 -6.05 7.21 -7.33 0.26 2.69 -0.36 -0.21 > 1349.425 > 314.9 > 2 5 10 $$$$