53301943 -OEChem-05052412083D 50 54 0 0 0 0 0 0 0999 V2000 -7.6149 1.0895 0.2390 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0776 -0.8377 0.8471 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2428 -3.2691 -0.1936 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4685 0.7427 0.9118 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9408 -2.7791 -0.6523 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3681 -2.5020 -0.7074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3048 2.4651 -0.9123 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4543 -0.2478 0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0641 -1.5041 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3213 -0.6870 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3571 -1.7298 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8697 0.4688 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9009 2.0315 1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5819 -1.3044 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8258 -0.0578 0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9883 -2.5133 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7556 -1.0661 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3384 -2.2881 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5104 2.8742 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8987 -0.6787 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9104 -1.0055 -0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1424 0.2455 0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2357 4.0036 0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1659 -0.4084 -0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3978 0.8427 1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7853 4.7619 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4096 0.5157 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 3.2274 -1.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8432 -0.2729 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7333 -4.4901 -0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5954 4.3734 -1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5237 1.3043 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 1.9026 2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0424 2.5844 1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2136 0.8699 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6056 -3.4429 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7389 -1.7195 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4013 0.4870 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3765 4.2973 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9536 -0.6616 -1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5919 1.5537 1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3604 5.6542 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6775 2.8810 -2.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8739 -0.1553 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4513 0.7120 -0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8397 -0.9341 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0666 -4.9934 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2660 -4.3394 -1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5894 -5.1547 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0146 4.9492 -2.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 17 1 0 0 0 0 2 29 1 0 0 0 0 3 18 1 0 0 0 0 3 30 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 6 14 2 0 0 0 0 7 19 1 0 0 0 0 7 28 2 0 0 0 0 8 9 1 0 0 0 0 8 15 2 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 12 32 1 0 0 0 0 13 19 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 19 23 2 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 37 1 0 0 0 0 22 25 2 0 0 0 0 22 38 1 0 0 0 0 23 26 1 0 0 0 0 23 39 1 0 0 0 0 24 27 2 0 0 0 0 24 40 1 0 0 0 0 25 27 1 0 0 0 0 25 41 1 0 0 0 0 26 31 2 0 0 0 0 26 42 1 0 0 0 0 28 31 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > 53301943 > 0.8 > 2 13 18 19 14 5 22 17 9 15 1 20 12 6 21 10 7 11 3 16 8 4 > 42 1 -0.19 10 0.03 11 0.35 12 -0.05 13 0.51 14 0.35 15 -0.15 16 -0.15 17 0.08 18 0.08 19 0.17 2 -0.36 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 28 0.16 29 0.28 3 -0.36 30 0.28 31 -0.15 32 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.45 50 0.15 6 -0.45 7 -0.62 8 0.1 9 0.09 > 5 > 11 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 5 6 10 11 14 rings 6 20 21 22 24 25 27 rings 6 4 8 9 10 11 12 rings 6 7 19 23 26 28 31 rings 6 8 9 15 16 17 18 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 032D52B700000002 > 136.584 > 57.166 > 10074138 170 15522606279107109795 102385 1 18119813766042317994 10411042 1 18124314904869367666 10483366 6 18263375823272011028 10675989 125 18191590955072689724 10688039 33 18193558857230909462 10721379 63 18340219564927531588 10763959 59 18335693902617534069 10937287 8 17905328781431496548 11049842 53 18123178276276508504 11297750 10 17911226236277091722 11421498 54 13262672591488055591 11578080 2 16227477237570320704 11582403 64 15405806838093460264 12166972 35 18342738469200064123 12422481 6 17753299210154677784 13004483 165 18267015051713631234 13590594 115 18264774268327530033 14020679 6 17967814985036858899 140371 6 18412833481773702866 14068700 675 18201717332351362520 14117953 113 18410295852909985204 14790565 3 17834957847105328776 14955137 171 18338245851482640731 15064981 194 18272092743182906583 15081414 286 18411136896640402286 15163728 17 17827367892268437165 15210252 30 18408326605745453870 15439362 3 18191305090559865348 15475509 8 18201170853554894286 15664445 248 18341626919032243246 1601671 61 18413103953123309202 16087824 20 18196372520402984361 1813 80 18335419011266311066 18365409 1 17345174795996394838 20642791 178 18192991750059901496 20739085 24 18198638634968004083 21033648 144 18043516425418347733 21033650 10 15696903439384893811 21298829 104 18266457797087622504 21641784 216 18049744940073791262 23559900 14 18342167887053230867 24771293 8 18201140144828774672 24771750 20 18117852224676298700 249057 25 17988927765508088457 3103668 31 17760370989618314469 3178227 256 18337964411340539603 335352 9 18343579646496954382 350125 39 18411135823315524001 38695281 34 18050003591509835744 46194498 28 18187359943922775613 5081480 168 18259696813534403061 513532 50 17775010140965541268 57724786 102 18334012826695691365 9981440 41 17834106833383713163 > 599.03 13.1 5.69 1.22 22.4 3.79 0.21 -1.41 0.33 -10.27 2.16 -0.22 0.89 -1.27 > 1337.119 > 321.3 > 2 5 10 $$$$