25289057 -OEChem-03292401333D 63 65 0 0 0 0 0 0 0999 V2000 3.2330 2.4801 0.3833 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0412 1.0683 1.7700 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0402 3.0919 -1.1125 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0208 -3.9972 0.6189 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2616 1.9175 -0.1513 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2736 -2.0820 0.4924 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5260 1.1940 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8953 2.4620 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4416 0.1439 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2869 2.9818 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7231 0.7332 0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5608 0.6041 -1.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2763 1.5523 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2148 -0.6180 -0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5892 2.0986 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3754 -0.4937 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6612 -1.8779 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5441 1.0162 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0248 2.9120 1.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9825 -1.6293 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2683 -3.0136 -0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4289 -2.8892 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2494 0.9908 0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7456 0.0127 -1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0330 3.9339 1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1559 -0.0380 1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6520 -1.0162 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3571 -1.0415 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4019 -5.2538 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0121 -2.1181 1.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4950 -3.1249 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 2.2238 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6290 3.2675 -1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8305 -0.6966 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0406 -0.2623 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0451 3.3442 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7502 3.8269 -0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4205 1.0448 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4867 -0.0366 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3327 1.3367 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0810 0.3385 -2.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8439 0.4714 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7644 -1.9933 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5457 2.0533 1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3733 3.3639 2.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8905 -1.5269 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7871 -3.9609 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0990 1.7678 1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1998 0.0232 -2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6804 3.5023 0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5258 4.7912 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6551 4.2886 1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6795 -0.0131 2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7724 -1.7730 -1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 -6.0240 0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4064 -5.4812 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3969 -5.3092 0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6792 -2.9859 1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6460 -1.2312 1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3359 -2.1957 2.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8819 -2.7102 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5739 -3.6845 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2346 -3.8559 -0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 13 2 0 0 0 0 3 15 2 0 0 0 0 4 22 1 0 0 0 0 4 29 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 28 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 16 42 1 0 0 0 0 17 21 2 0 0 0 0 17 43 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 M END > 25289057 > 1 > 1 14 46 52 69 64 56 65 41 28 38 73 36 33 75 34 76 20 9 55 53 47 42 43 58 57 18 32 71 81 66 13 5 31 29 22 8 35 25 39 68 44 12 79 17 49 15 27 26 77 30 61 11 62 50 45 6 63 37 78 4 67 24 16 70 60 59 10 80 23 2 74 54 82 72 40 48 7 19 51 21 3 > 36 1 -0.43 10 0.3 11 0.3 12 0.14 13 0.66 14 -0.14 15 0.54 16 -0.15 17 -0.15 18 0.09 19 0.28 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 26 -0.15 27 -0.15 28 0.1 29 0.28 3 -0.57 30 0.37 31 0.37 4 -0.36 42 0.15 43 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 53 0.15 54 0.15 6 -0.84 7 0.06 > 10.2 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 6 14 16 17 20 21 22 rings 6 18 23 24 26 27 28 rings 6 5 7 8 9 10 11 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0181E16100000001 > 110.442 > 35.522 > 10074138 170 17190626475866712368 10169797 241 18338251447904408554 10928967 22 18340499893385559295 11070050 100 17630870802626099824 11135609 12 18335420171171361333 11405975 8 18200594688003596409 11443803 9 17461451510253180636 117089 54 18262811665800127155 11796584 16 17974003951622000380 11963148 33 18194113238535041759 12107183 9 17985278378392997657 12293681 25 17968958494256367267 12422481 6 17631455562112207167 12623949 98 18343028795613761606 12633257 1 16200428096386491781 13955234 65 18271519897034466216 14251751 18 18339360755946001987 14347332 77 18334580118691860687 14863182 85 18265054811428368804 14910700 183 17981035628966705064 14950920 106 17989491805776502641 15475509 35 18411703196641843402 15728490 83 18118693119370815915 17492 89 18409446964506233213 17852330 53 17989219134976529347 17909252 39 18408609153694102522 18393751 57 17909252921615780824 19301676 85 17617087015754750351 19301679 30 18338805606660693985 19315092 285 18131635590456424978 19841028 212 18200587125294364287 22393880 68 17895184447036172397 22956985 138 18337102368659910328 23559900 14 18194950864568756812 2747138 104 17767953253029239402 316301 35 18409730629784467302 32027 91 18265888069200301007 439807 62 18260836964707326319 44062 13 18044096744140522645 463206 1 17832706777288397042 50009960 94 17896857899597540618 5104073 3 18201728344895299353 513202 73 18187941543293940129 57724786 102 9007065673095582303 6371380 46 17762893273783169741 6431902 208 18336262332321828519 7808743 9 9798817373132595206 7970288 3 18335424582192763379 > 604.53 16.06 5.63 1.4 20.45 3.95 0.15 13.88 4.73 -8.47 0.93 0.31 -0.33 1.79 > 1279.815 > 337.2 > 2 5 10 $$$$