69849989 -OEChem-04232410553D 59 62 0 0 0 0 0 0 0999 V2000 -2.5363 -2.0321 -1.5086 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6815 -2.0629 0.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5479 1.2760 -0.0425 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7826 0.6527 0.3656 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7949 -1.0652 0.4968 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9638 -0.0474 1.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6418 3.4366 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 2.4622 -1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8596 2.7275 1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3397 1.8761 -1.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2648 2.1347 1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2207 3.9855 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5198 0.2740 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1314 -1.0406 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1016 -2.0304 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7612 -1.4179 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6982 -0.3370 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4119 -1.6802 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4015 -1.3189 0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4060 -0.8842 1.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1631 -2.0036 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 -1.8191 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 -1.1344 1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5351 -2.2537 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 -2.1373 -0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7574 -1.6889 -0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8839 -0.2551 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9115 0.7572 -1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 2.0670 -0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0771 1.2385 1.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1139 2.3208 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3394 4.2816 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8259 2.9710 -2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 1.6449 -1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1194 1.9264 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 3.4289 1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0906 2.6581 -1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4666 1.1269 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3351 1.5579 2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0111 2.9369 1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0733 4.5086 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0214 4.6963 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 3.1833 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8504 -3.0776 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7048 -0.0116 0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1845 -2.4348 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1215 -0.5697 1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0212 -0.3488 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3966 -2.3765 -1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4025 -0.7924 2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9307 -2.8150 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2699 -3.1757 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8018 -1.4932 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2806 -2.3225 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2666 -1.8247 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8427 0.5488 -2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0537 2.8884 -1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1394 1.3829 2.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2055 3.3337 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 22 1 0 0 0 0 2 25 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 13 1 0 0 0 0 4 17 2 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 5 47 1 0 0 0 0 6 27 1 0 0 0 0 6 30 2 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 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 11 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 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 18 2 0 0 0 0 15 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 21 24 2 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 69849989 > 1.2 > 1 50 13 34 59 11 46 37 54 10 14 44 57 52 39 21 48 24 36 53 47 12 31 27 51 19 42 5 22 56 33 7 60 49 4 55 40 18 23 20 35 28 25 43 32 15 41 8 45 26 38 16 29 58 17 2 6 30 3 9 > 39 1 -0.57 10 0.37 11 0.37 13 0.41 14 0.09 15 -0.15 16 0.54 17 0.16 18 -0.15 19 0.12 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.28 26 0.14 27 0.17 28 -0.15 29 -0.15 3 -0.84 30 0.16 31 -0.15 4 -0.62 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 > 9.2 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 donor 1 6 acceptor 6 19 20 21 22 23 24 rings 6 3 7 8 9 10 11 rings 6 4 13 14 15 17 18 rings 6 6 27 28 29 30 31 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0429D38500000001 > 108.0281 > 50.748 > 10670039 82 18335989701478748140 10838868 160 18057032726602750936 11101153 10 18410295813178911325 12596602 18 17458620090662293827 12664476 115 18410293589023973934 13561361 72 18335415734866134500 14394314 77 18410302389133375589 14415361 192 17023168440472877973 14739800 52 18114450189945332850 15001296 14 18042405914469640100 15183329 4 17632303388846081402 15276724 80 18341054029659354743 15419008 145 18263068948100570800 15685185 35 17606975168286474428 15961568 22 18408604768817303556 15968369 153 18271519883996589536 18393751 57 18342185436437801767 19611394 137 18043261343084996683 21133410 230 16379775132766085995 21315764 268 18336826390887852414 23516275 100 18265049314208561004 3117164 225 8862931780479324410 34797466 226 18131359600475120038 3552219 110 17988095447779580267 44317340 157 18273213080442670470 46194498 28 18130231454558786198 469060 322 16950568735846607677 497634 4 17988087690446066489 5081480 168 16415466169219649936 6176135 31 18051681442091613984 7237137 82 18273211988924813315 > 606.3 17.93 4.11 1.34 12.12 3.3 0.05 -0.04 0.35 -0.2 -0.67 0.73 0.23 0.47 > 1298.734 > 332 > 2 5 10 $$$$