71552055 -OEChem-04232422073D 52 56 0 0 0 0 0 0 0999 V2000 -0.9306 0.8294 -2.5428 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4898 -2.9455 0.6498 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6398 0.1720 0.1735 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1293 2.1345 1.0298 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6801 -0.6786 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9511 -0.4334 -0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6384 -1.7982 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4006 1.4117 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 -1.6425 -1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5289 -0.2618 1.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8049 0.1045 -1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 1.7885 1.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3061 0.9191 2.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3088 2.3099 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6083 -0.1555 -1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5479 -2.9064 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 -0.9528 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 0.4009 -1.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2269 -0.6375 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 3.2630 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4054 -4.1066 -1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1581 -1.1938 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9863 0.1598 -1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 -0.8872 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4641 4.0892 -0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8795 2.9559 0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7649 3.9391 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5756 0.0681 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9038 -2.0827 0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8851 -0.1722 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2132 -2.3231 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2040 -1.3679 1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2230 -2.3344 -1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3525 -0.8818 1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0985 2.7287 2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9408 1.2548 3.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0408 -1.3945 0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5184 1.0212 -2.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4875 3.3734 -1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4316 -4.5794 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5096 -3.7724 -2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1897 -4.8382 -0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2955 -1.7946 1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7869 0.5893 -1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 4.8476 -1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8174 2.7966 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 4.5706 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3687 1.0261 -0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1731 -2.8683 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6556 0.5741 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4636 -3.2568 1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2235 -1.5552 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 16 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 14 1 0 0 0 0 4 26 2 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 33 1 0 0 0 0 10 13 2 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 20 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 37 1 0 0 0 0 18 23 2 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 30 1 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 32 2 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 71552055 > 0.8 > 1 11 19 14 2 18 17 7 9 5 13 15 8 10 16 12 6 3 4 > 47 1 -0.57 10 -0.11 11 0.57 12 -0.15 13 -0.15 14 0.34 15 0.09 16 0.6 17 -0.15 18 -0.15 2 -0.57 20 -0.15 21 0.06 22 -0.15 23 -0.15 25 -0.15 26 0.16 27 -0.15 28 -0.15 29 -0.15 3 0.33 30 -0.15 31 -0.15 32 -0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.2 50 0.15 51 0.15 52 0.15 6 -0.24 7 -0.09 8 -0.06 9 -0.15 > 5 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 acceptor 5 3 5 6 7 9 rings 6 15 17 18 19 22 23 rings 6 24 28 29 30 31 32 rings 6 3 5 8 10 12 13 rings 6 4 14 20 25 26 27 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0443CC3700000001 > 108.5663 > 45.773 > 10290309 65 17981051816486823119 10319926 262 17845948337750920462 10369192 42 16845570959595568308 10674148 151 14418135106469635925 10675989 125 16250248793719336832 10930396 42 18269255903138585032 11578080 2 18189045564390029485 11763715 3 18261120664534917876 11963148 33 17118037873341941063 12035758 1 18122928446977953257 12166972 35 17895192255302313678 12422481 6 17917994966974581760 12633257 1 18272666631500314889 13140716 1 18130518525962077825 13583140 156 17986372414126751098 14068700 675 18128813221940132591 14844126 61 18189617142220377113 14849402 71 18339360890324904000 14856354 85 18412546509745632486 15163728 17 9583248261509667051 15324884 4 16843355348849252917 15950262 2 14618845319270791833 16110190 28 18271813393255132776 17349148 13 17677062252618612842 17686467 74 18270389616677206450 17980427 23 17632864114186128789 19319366 153 17045138057617081677 19377110 9 18334582335148011158 20600515 1 18059310776723434869 20691752 17 17900840541293011261 20905425 154 17484829317597060693 21421861 104 17910982419525548843 23559900 14 18193827366102020319 2838139 119 11095888163909385450 3504750 166 18267009584363090750 392239 28 18410299094876791312 4015057 19 14418431983373072446 4280585 95 18410284831037018057 4409770 3 18117833309788494189 469060 322 18411145714397866656 484985 159 18262787472243275175 56638632 33 18055911241510156251 57527293 21 18343030977642127816 57527358 35 15721402749233814573 9981440 41 17616249187403826065 > 636.84 13.79 4.5 1.74 21.57 2.01 -0.11 -13.65 6.47 -4.68 -0.59 -1.08 0.28 -2.29 > 1434.52 > 334.2 > 2 5 10 $$$$