7274579 -OEChem-04242420093D 46 49 0 0 0 0 0 0 0999 V2000 0.3315 -0.2957 0.3542 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3498 -0.8772 -1.9684 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 0.8005 -2.1284 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9867 1.4915 0.8269 O 0 5 0 0 0 0 0 0 0 0 0 0 7.6128 -0.4669 -0.1066 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3719 -1.6317 0.6660 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1795 3.5446 -0.4721 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1624 -1.6117 -0.6723 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5959 3.0077 -1.5704 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0434 -0.0248 0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3568 -0.6834 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 1.3610 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8512 -0.8741 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3105 -1.0542 1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4021 2.5662 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9148 -1.0543 -0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4816 1.6414 -1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7964 -2.0836 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2310 -1.2026 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3312 -0.8879 2.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9702 2.9134 1.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5873 -2.3193 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6088 -0.8134 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6191 -1.6703 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9501 0.4253 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9578 -1.2922 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 0.8032 0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2926 -0.0554 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7049 0.3440 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8673 0.1114 1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6027 -2.7541 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2894 -1.7350 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1334 4.5295 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8428 -1.9863 -1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3439 3.5770 -2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1674 -0.2472 3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4126 -0.4378 3.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4522 -1.8600 3.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3273 3.6361 2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0692 2.0380 2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9643 3.3574 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0425 -3.2014 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3908 -2.6404 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1969 1.1222 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7178 -1.9819 -0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5188 1.7727 1.0861 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 16 2 0 0 0 0 3 17 2 0 0 0 0 4 29 1 0 0 0 0 5 29 2 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 33 1 0 0 0 0 8 16 1 0 0 0 0 8 34 1 0 0 0 0 9 17 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 18 22 1 0 0 0 0 18 31 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 M CHG 1 4 -1 M END > 7274579 > 0.8 > 1 51 52 70 39 57 21 54 62 81 66 73 13 85 26 41 37 74 43 28 69 5 50 45 84 19 76 22 36 59 14 27 77 40 7 79 42 44 86 71 16 32 67 38 34 58 65 53 12 15 80 87 55 75 33 30 18 17 63 8 49 20 82 9 35 83 48 61 6 78 46 10 29 25 11 47 60 4 31 56 3 24 72 64 23 68 2 > 39 1 -0.28 10 0.46 11 -0.12 12 -0.12 13 -0.04 14 -0.04 15 -0.04 16 0.62 17 0.62 18 -0.15 19 0.09 2 -0.57 20 0.14 21 0.14 22 -0.15 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.18 29 0.98 3 -0.57 31 0.15 32 0.4 33 0.4 34 0.37 35 0.37 4 -0.9 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.9 6 -0.52 7 -0.52 8 -0.41 9 -0.41 > 5 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 3 4 5 29 anion 5 1 13 18 19 22 rings 5 6 8 11 14 16 rings 5 7 9 12 15 17 rings 6 23 24 25 26 27 28 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 15 > 006F005300000001 > 77.1796 > 74.349 > 10369192 42 17060344050094828724 10670039 82 18261972777683168260 11101153 10 18335706091481863332 11315181 36 13479135700844003582 11497681 19 17703787050209173903 11578080 2 17914628163511893233 11595378 159 18187069651388697482 12166972 35 16732986470162772646 12236239 1 16702027487195553210 12390115 104 18271536286413025616 12403259 415 17917419931040783448 12596602 18 16588022450889629640 12616971 3 13686289202260483090 13073987 5 18411415069515230250 13140716 1 18121785190295299050 133893 2 16662933294496974909 13782708 43 18263370205328388070 13911987 19 18260543480812327983 14118638 360 18260824879054224026 14142880 1 18263362504166605357 14840074 17 18341900739807649999 14856354 85 15626224666813298135 14955137 171 18195813101334517635 15338160 23 18272379620358700609 15537594 2 12607408789029607844 15849732 13 18202001054387038695 17349148 13 17458073654868700791 18393751 57 18339929324049410834 19489759 90 15430029967894733719 21033648 29 18272638036003717000 21236236 1 18411981330054837296 21304303 282 16516793764096804549 21315764 268 18411411844052904048 21756936 100 15626226784100267251 21927370 108 18041858271794849697 22956985 138 17031367718088155803 249057 3 11672063056148199626 25019877 29 17845942930218387798 2747138 104 18336278932370174418 283562 15 18409163286580727267 350125 39 18341894099751312816 376196 1 15945121191395865981 392239 28 18339088176004693867 4325135 7 17918274272496877318 44802255 64 13326863226952885392 469060 322 17458631090010176476 497634 4 17203607107652621831 5104073 3 18263925445751515186 5265222 85 12031497848390445112 > 547.54 14.48 3 1.6 26.35 2.51 0.2 -1.45 3.95 -3.09 -0.37 -2.56 0.34 0.79 > 1220.586 > 293.9 > 2 5 10 $$$$