59474330 -OEChem-09272321113D 61 65 0 0 0 0 0 0 0999 V2000 0.8689 1.1713 1.7282 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8971 5.6862 -0.4191 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5823 -1.5034 -2.9673 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7642 0.9011 -3.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3153 2.9860 0.2389 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7613 1.1183 0.0165 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 -1.0783 0.8436 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0898 -1.8407 2.2228 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5171 -2.5721 -1.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0025 -0.2436 0.7857 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5393 -2.5808 0.5494 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8262 -2.2752 -1.5944 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 0.6130 -2.1206 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1478 3.3826 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4446 3.9254 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5906 1.6302 0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2267 4.8256 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9473 5.3391 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6782 0.7997 1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 -0.5456 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 -0.4385 2.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0482 -1.2513 1.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3756 -0.7961 2.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9785 -0.1911 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2389 -0.7070 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9316 -3.2195 2.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -1.5412 1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3668 0.1038 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3655 -2.0260 -0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5699 -0.4219 -0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5922 -1.7536 -1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8077 0.0097 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3280 -2.2558 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 -0.9655 -0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9804 -3.6294 -2.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3594 -0.6554 -2.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4267 3.3124 -1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7277 2.7460 -0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2015 3.6614 0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9104 3.8839 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6001 4.9238 0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0194 5.1630 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7623 6.0562 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5889 5.4397 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 -2.3052 2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0267 0.0731 3.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1263 -1.1347 3.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2305 -3.2969 3.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8915 -3.6254 3.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5418 -3.8495 1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3413 1.1453 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5290 -2.7188 -0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4545 0.2049 -0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8462 1.0586 -0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8294 -3.0994 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5479 -1.6059 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7509 -4.3265 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0153 -3.8086 -2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3345 -3.8550 -2.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7677 1.3700 -1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6328 0.7510 -2.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 21 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 36 2 0 0 0 0 4 13 1 0 0 0 0 4 61 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 16 2 0 0 0 0 6 24 1 0 0 0 0 7 20 1 0 0 0 0 7 24 2 0 0 0 0 8 23 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 29 1 0 0 0 0 9 31 2 0 0 0 0 10 27 2 0 0 0 0 10 32 1 0 0 0 0 11 27 1 0 0 0 0 11 33 2 0 0 0 0 12 31 1 0 0 0 0 12 35 1 0 0 0 0 12 56 1 0 0 0 0 13 36 1 0 0 0 0 13 60 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 32 34 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 36 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > 59474330 > 1 > 1 41 43 54 60 16 47 51 55 45 29 40 38 57 50 48 32 35 44 49 46 33 26 59 39 42 17 58 15 34 36 28 6 24 53 30 20 52 56 31 23 13 10 37 2 22 18 25 9 14 21 19 27 11 3 7 4 12 8 5 > 44 1 -0.08 10 -0.62 11 -0.62 12 -0.87 13 -0.39 14 0.37 15 0.37 16 0.41 17 0.28 18 0.28 19 0.04 2 -0.56 20 0.26 21 -0.14 22 -0.15 23 0.55 24 0.62 26 0.37 27 0.72 28 -0.15 29 0.16 3 -0.57 30 -0.15 31 0.41 32 0.16 33 0.16 34 0.09 35 0.37 36 0.54 4 -0.44 45 0.15 5 -0.84 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.4 6 -0.62 60 0.37 61 0.4 7 -0.57 8 -0.84 9 -0.62 > 9.2 > 14 1 11 acceptor 1 12 donor 1 13 donor 1 2 acceptor 1 3 acceptor 3 5 6 16 cation 3 6 7 24 cation 3 9 12 31 cation 4 8 10 11 27 cation 5 1 19 20 21 22 rings 6 10 11 27 32 33 34 rings 6 2 5 14 15 17 18 rings 6 6 7 16 19 20 24 rings 6 9 25 28 29 30 31 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 15 > 038B819A00000001 > 127.6574 > 71.247 > 10794284 68 18193302735879080321 11331351 85 17917132997546092521 11505856 67 18045228137137236121 11607047 141 16916510384240376219 11607047 74 17411600795441921521 11991303 11 17684072601371717541 12124843 1 18187655687028458918 12342043 65 17489579052497918410 12788726 201 18261951830447092521 131258 43 18200038476737493449 13540713 5 17825662253797134274 13617811 41 18336815459536954610 13673619 4 17632577158139870546 13692115 46 18201149941913239837 13757389 114 18198065764453083665 13782708 43 17346021334524844631 13911987 19 17967254195789681763 14040222 275 18336546123119173067 14347332 77 18266165154646809971 14415361 349 17700403960320123999 14556957 393 18187089407779329749 14565420 104 8646225774160304309 14739800 52 11026611213582711767 14767858 380 18040996241224435898 14904525 67 14925043992038315215 14931854 50 17967823738807370420 15160629 131 18412268349755004385 15406563 47 17537727968993329648 15705408 1 18118102900833076133 15721738 15 17898866904809925020 16989378 47 18341603880400698303 16991971 28 18342174518683365023 16991981 162 17981058418601267424 16994733 274 14201392811724310583 19246450 95 10591221058302146186 19303781 99 14762953936695427228 20554085 129 8070034380773255463 21120745 212 18337675213670115761 21781055 127 9150625685156652970 21796203 349 18119277037908517097 23522609 53 18189059690304993265 249057 25 17896035452209584698 255183 451 18270674402899635245 3388396 114 18113629967309186820 3534868 343 17969768697040819082 3610482 184 17899161342150220212 4017518 198 17406832256067232944 44344687 77 18264223572073553235 46194498 28 17917702510024698752 5372103 7 16081370808377892246 6058803 2 17754446859611513842 6201320 77 16415212130483580167 6371009 1 17749105548984745442 6608658 132 18261959544092687668 6700243 42 18058176029141245390 > 682.28 19.25 5.94 2.7 2.69 10.93 0.3 -21.51 20.92 5.91 0.63 -5.61 -1.91 -4.21 > 1474.565 > 376.4 > 2 5 10 $$$$