9931215 -OEChem-04242406293D 44 46 0 0 0 0 0 0 0999 V2000 -5.8617 2.1614 0.0861 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5477 -4.9806 -0.0987 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3265 -4.8068 -1.1762 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3248 -4.8422 0.9981 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.6570 1.6707 1.2027 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5689 3.5842 -0.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7418 -0.0542 0.0334 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3966 -0.1278 0.0292 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6980 -2.1552 -0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9602 -0.1510 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3598 1.2713 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.8887 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0938 -0.7107 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 1.1198 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2936 0.0004 0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2261 1.8310 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7451 1.3746 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7064 -2.2663 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5535 -0.8168 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 -2.8522 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1540 1.8993 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6804 1.6847 -1.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8265 2.1063 1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7661 2.1702 -1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6579 -4.3389 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1337 2.5928 1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0732 2.6567 -1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7570 2.8680 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0811 -1.6863 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1648 1.5796 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1644 -0.4553 1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2580 2.8155 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2345 1.7388 0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1932 1.7864 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6054 -2.8680 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6107 -0.5765 0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8466 0.6059 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6378 2.2082 -1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0582 1.9723 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 1.8934 2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2434 2.0073 -2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6663 2.7568 2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5590 2.8704 -2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7749 3.2465 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 11 1 0 0 0 0 1 22 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 36 1 0 0 0 0 8 12 1 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 9 20 2 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 18 2 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 16 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 21 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 26 1 0 0 0 0 23 40 1 0 0 0 0 24 27 2 0 0 0 0 24 41 1 0 0 0 0 26 28 2 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > 9931215 > 0.8 > 2 28 30 16 13 17 18 10 4 22 36 49 45 15 37 20 8 5 12 35 52 11 44 7 40 47 29 21 14 9 48 43 53 19 55 34 50 39 51 42 32 3 54 6 31 57 1 24 33 27 25 56 46 26 23 38 41 > 38 1 1.2 11 -0.01 12 0.31 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.51 18 -0.15 19 0.72 2 -0.34 20 0.17 21 -0.14 22 0.11 23 -0.15 24 -0.15 25 1.16 26 -0.15 27 -0.15 28 -0.15 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 35 0.15 36 0.4 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.65 6 -0.65 7 -0.87 8 -0.62 9 -0.62 > 6 > 8 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 acceptor 4 7 8 9 19 cation 6 10 11 13 14 15 16 rings 6 21 23 24 26 27 28 rings 6 8 9 12 18 19 20 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 009789CF00000002 > 69.0635 > 40.614 > 10 15 17676490562090986505 10411042 1 17474107596698175479 105312 117 18340206418406879676 10721379 63 18055364539127877958 10937287 8 18411418423146112394 11297750 10 17390500792730011910 11796584 16 18269561701970904244 11823591 26 18411410735091505012 12107183 9 18335124407492325432 12293681 160 17846786221334928864 12390115 104 18270410493416161424 13248334 5 18194118508591834466 13540713 4 18264791937754680187 13757389 114 18120668069565289132 13955234 65 18193561069181278331 14294032 229 18194131925799894835 14790565 3 18410294747879562677 15183329 4 15913337892128653716 15198563 99 17837490018126430335 15230672 131 18408609189335670350 15420108 30 18336254726103155766 15513586 35 16809552207925361876 15890870 6 18410574010985532876 15927050 60 18340486759439209030 16087824 20 18123188172572891111 16990350 14 18195249914784017760 17980427 23 17458910452163515461 17980427 26 18340475669558981126 20238998 120 17618219503914441186 20554085 129 18059558209889325176 20691028 202 18266738163736320276 21033648 144 18113607981028395437 21033648 29 18341608282763665520 21133410 127 18041563507905743140 21133410 32 14834703924495412820 21756936 100 18268987751609140932 22311459 1 18194399979305219782 23559900 14 18121217568087476651 23845131 108 18408600379381956043 23929065 36 17767666614583265594 24771750 20 18339093596654868134 249999 5 18337955567179755379 2748736 6 18409441496876533789 3103668 31 17979064222262280239 3411729 13 18261109638662700769 3627633 1 17546444943662816134 4058900 60 18411146809340395960 5104073 3 18114749235680808825 5219985 13 18410293635767649004 5385378 56 18339368465755482233 563151 97 18338223951824219943 6058803 2 17914044306084806087 6327066 14 18336261331515177868 6695519 79 18124065453474538315 6700243 42 17116679908008853844 77188 2 17546165199499864558 7808743 9 18265050413460627832 9658208 31 18269838773930916200 9896288 288 18116719723394861466 9981440 41 18335987544698271243 > 531.57 16.49 6.2 1.05 2.11 10.94 0.04 -27.65 -0.21 1.54 0.44 0.37 -0.42 0.36 > 1140.977 > 297.8 > 2 5 10 $$$$