49828740 -OEChem-04252409503D 61 63 0 0 0 0 0 0 0999 V2000 -0.7452 -2.9283 -0.1389 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1180 4.5110 -0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6652 -3.1775 1.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7212 -3.2390 1.2819 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3345 -3.3715 -1.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9119 0.4514 1.5016 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8890 0.9038 -0.3999 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5317 2.0857 -0.4246 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.3034 -2.2334 -0.8906 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5768 -0.6491 -0.4454 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2878 2.1358 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4962 3.1617 -1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7596 0.7222 -1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1693 3.5313 1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3159 4.5040 -0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3087 -0.1988 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5221 -1.6210 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4649 -2.9698 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2685 -3.5030 -0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8632 -1.1598 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3988 -0.5683 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5979 0.0994 1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4305 -0.0319 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2551 0.4849 2.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8343 0.2076 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 -0.2450 -1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5624 0.8935 1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8319 -0.0120 -1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9252 1.1266 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5599 0.6737 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4737 0.4161 -1.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3369 2.2982 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3692 1.3944 1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4375 1.9028 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6567 2.9302 -2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4407 3.1241 -2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8109 0.3770 -1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4944 0.8260 -1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2425 3.6116 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0010 3.7574 1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1712 4.7495 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2282 5.2957 -1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6338 -0.2448 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2658 0.1916 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9557 -2.2347 0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2219 -1.6240 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0549 -2.1076 -1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2839 -3.2367 -1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2727 -4.5949 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7371 -0.8133 0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9779 -0.9150 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2902 0.4094 3.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5974 1.5176 2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1358 -0.1607 2.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 -0.7816 -1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1047 1.2624 2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2616 -0.3905 -2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4875 1.6618 1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4243 -0.6766 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0387 0.8990 -2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5343 0.6872 -1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 18 2 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 47 1 0 0 0 0 10 21 1 0 0 0 0 10 23 2 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 27 29 2 0 0 0 0 27 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 M CHG 1 8 1 M END > 49828740 > 1.4 > 2 13 70 20 125 101 95 136 43 54 51 127 8 121 90 62 74 94 27 134 122 105 108 103 82 59 30 112 130 10 49 78 25 98 114 110 46 29 79 31 38 35 120 77 9 91 21 118 67 87 76 42 135 19 96 34 97 106 22 60 63 80 93 15 52 39 102 24 88 64 132 28 129 58 81 4 104 33 85 89 100 126 128 107 50 109 123 45 5 119 44 83 41 124 61 111 115 113 12 56 131 18 71 133 37 3 26 92 117 84 69 23 65 72 16 11 73 116 53 75 1 86 99 7 66 57 36 48 68 32 17 47 14 40 55 6 > 36 1 1.09 10 -0.57 11 0.5 12 0.5 13 0.5 14 0.28 15 0.28 17 0.3 18 0.57 19 0.17 2 -0.56 20 0.29 21 0.05 22 -0.04 23 0.43 24 0.18 25 0.05 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.28 32 0.45 4 -0.65 47 0.37 5 -0.65 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.28 7 -0.36 8 -0.96 9 -0.73 > 12.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 cation 1 8 donor 1 9 donor 5 6 10 21 22 23 rings 6 2 8 11 12 14 15 rings 6 25 26 27 28 29 30 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02F8538400000002 > 54.7426 > 55.841 > 10010297 198 17024575703802462066 100830 39 18410855469103413268 10165383 225 18272657831808450035 10429389 16 17987530233745202486 10454371 7 18409733984528862012 105312 117 18337675221874343692 10577160 183 18262233327706053418 10670039 82 18410569609123336127 10951579 204 18338531755114057412 11211813 163 18338519634462827766 11434127 23 18130505223947774445 12645989 146 17985262121957742839 12717326 150 14402968331486417148 12758862 11 18200592630829806458 13008946 170 13637676756164155424 13165054 146 18338527356783137668 13947920 24 18413386519396266273 13947934 56 18342458137544386448 14202776 33 18113052731592971061 14251757 5 18410570721572444209 14251764 75 17981045207418969185 14279260 333 16630261198607296123 14347329 18 18341039744798530153 14415360 78 14329147417350402746 14856354 85 18337112379691107711 14930077 153 18263088880232025332 15183329 4 18411133671362874402 15297060 5 18343302535766270345 15419008 47 18058730337657546489 15439362 3 17978513026942556092 155225 5 18338795615834164069 16728433 281 18340216206865077428 19611394 137 17826801631982427403 20609170 92 18201170880015912198 21033650 10 18334296500268247170 21133410 127 17899696752679057325 21792961 116 17846790607466702004 21859007 373 18272076241385682128 21927370 108 18192438696176302499 23559900 14 17416404484033447554 23569914 152 17125935180232353526 4015057 19 16702017608723008184 4197921 191 18259697895834505818 445580 37 18335706065737796764 48014 12 18113339695812355365 5283173 99 18342737433901929554 550186 7 18343865532673902711 6608658 132 18113614569144886436 > 591.66 18.02 5.18 1.55 33.27 1.74 0.51 8.96 -7.45 -12.42 -0.76 0.63 0.3 1.04 > 1218.081 > 341.6 > 2 5 10 $$$$