51035368 -OEChem-04262422233D 58 62 0 0 0 0 0 0 0999 V2000 2.9067 3.7531 0.3573 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3090 2.3868 0.0679 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6721 0.1647 0.1552 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2534 1.2566 0.3212 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5528 -1.8053 -0.1367 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9582 -1.7412 -0.2655 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7955 -3.8821 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7966 -4.7259 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9202 -4.6685 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8959 -5.8052 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7645 -2.3686 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3527 0.6205 -1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5364 -0.1872 1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5692 -0.4675 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3664 1.7239 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5441 0.9328 1.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 0.2977 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9386 -0.4054 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5195 0.7590 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7233 1.6946 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1233 0.3264 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 2.4007 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1232 1.7156 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7574 0.1178 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5517 0.9011 0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0276 -0.3814 -1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8219 0.4020 0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0599 -0.2391 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6307 4.3756 0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8015 2.8485 -1.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7456 -4.1517 -1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1161 -5.0251 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5258 -4.3038 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2703 -4.2299 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7868 -4.9197 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8713 -6.5274 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9612 -6.3453 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8324 -0.2415 -1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6256 1.0202 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9329 -0.3440 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0603 -1.1257 1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9116 2.0388 -1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8307 2.6139 -0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0154 1.8281 1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2231 0.6335 2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7657 2.1882 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0737 -0.1935 -0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9866 -0.0195 -1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3917 1.4096 1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2134 -0.8813 -2.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6266 0.5154 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0491 -0.6271 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 5.4507 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1192 4.0449 1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0151 4.2455 -0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7475 3.3687 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0955 3.5490 -1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9837 2.0052 -1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 29 1 0 0 0 0 2 23 1 0 0 0 0 2 30 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 31 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 10 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 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 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 24 2 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 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 M END > 51035368 > 0.8 > 2 22 25 32 5 35 36 8 29 24 12 11 34 4 30 13 31 3 17 33 18 1 23 6 14 10 16 19 28 20 15 27 9 21 26 7 > 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 0.08 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.84 30 0.28 4 -0.84 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 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 22 23 rings 6 19 24 25 26 27 28 rings 6 3 4 12 13 15 16 rings 6 5 6 11 14 17 18 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 030ABCE800000002 > 139.9429 > 50.928 > 10165383 225 18335707199689011900 10411042 1 17834679297070437862 10595046 47 18343301445197855433 10622 236 17915429789637026319 10693767 8 17988655034652458310 11719270 70 18410284818331477306 12107183 9 17695073193721996897 12236239 1 17632581556592777497 12597179 24 18260269693526195219 12730499 353 18408891741045938019 12788726 201 17060068017137003761 13009979 54 17414715362994066850 13140716 1 18410857647169082906 13533116 47 18340207384880172043 1361 2 18410854391019077673 13692114 37 18195232549908973611 13785724 45 17623862223147027623 138480 1 18122344567347548410 13911987 19 18336841886935346684 13955234 65 18412260614767019459 14415360 78 18123746715166946484 14790565 3 18122905597181387855 15250474 111 18130492069106329887 16728300 4 17462814655435905762 16992752 21 17547581379684131726 16993427 108 17319282117712546330 16993438 75 17974007550942751867 17138139 8 17558528439170987399 17492 89 18195243317919219179 18681886 176 15913044360988553233 19315958 150 18335711538333227523 19319366 153 18271799159464215375 19427546 62 18266459986913697376 20028762 73 18272364278803733614 21033648 29 18196932399560537792 21049683 118 18123165047866375528 21049683 271 18117572742823181518 23559900 14 18410012130815818771 23569914 152 17037221054786619319 23569917 315 18343585149110385230 23845131 108 18265050404512114122 25223398 141 17900268807397785250 255183 451 17985553238550431655 3103668 31 17760656158219926926 335352 9 18412268372448984636 3886686 26 17837173295117655488 4015057 19 18263369088430676251 4073 2 18408329900085817755 4403749 210 18047472510888611232 5309563 4 17978792303118167682 6058803 2 17985836930230926593 613672 6 17473521570033114207 6679774 75 18186791475701913914 6700243 42 16908924539983300742 6898599 12 17758691327231420516 70251023 43 18191587437435347883 7970288 3 17546444475749303367 9777508 108 17907577283068546552 > 585.72 13.85 6.36 1.08 23.15 8.97 -0.03 -6.81 -2.33 -12.55 0.86 1.1 -0.22 -0.91 > 1275.665 > 319.3 > 2 5 10 $$$$