40940012 -OEChem-04262416473D 45 47 0 1 0 0 0 0 0999 V2000 3.2172 -0.8101 1.4988 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8305 2.5962 0.4396 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1065 3.0139 -1.4119 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1299 -0.4811 -0.9979 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7371 0.0827 -0.8645 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1505 1.1278 2.4434 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7563 -0.5951 -0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9852 0.3773 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0388 -0.8211 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3815 -0.1289 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2106 0.1264 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9433 -1.4295 -1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 -0.9402 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8518 0.0133 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5846 -1.5424 -1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7611 -0.2310 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7062 -1.2268 -2.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9084 0.9863 -1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5795 -0.3879 0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8764 -0.6377 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9565 -0.1451 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0241 -0.9182 1.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2320 0.0736 -0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2741 -0.6929 1.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3790 -0.2034 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3177 2.3338 -0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4574 0.4602 1.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8158 0.7287 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5041 1.3131 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6304 -1.7593 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7878 0.7764 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3194 -2.0102 -2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4408 0.5777 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9627 -2.1964 -1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7834 -1.0440 -2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5870 -2.3062 -1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2583 -0.9323 -3.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 0.8381 -2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1660 1.0261 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1492 -1.2508 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7816 -0.7928 1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9498 -1.3005 2.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3256 0.4558 -1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1752 -0.9035 1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3596 -0.0343 -0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 26 1 0 0 0 0 3 26 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 17 1 0 0 0 0 5 16 2 0 0 0 0 5 21 1 0 0 0 0 6 27 3 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 19 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 12 15 2 0 0 0 0 12 32 1 0 0 0 0 13 30 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 26 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 27 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M CHG 1 2 -1 M END > 40940012 > 0.8 > 4 71 130 132 65 126 140 53 138 100 81 107 60 99 110 91 105 84 78 101 127 42 108 87 136 22 141 125 119 77 95 58 59 85 134 46 37 93 123 64 61 75 114 88 102 104 63 70 69 137 96 129 133 11 128 115 56 90 67 109 118 54 103 74 92 36 27 52 131 89 83 86 66 135 106 98 94 116 43 49 48 68 112 34 35 31 73 80 97 62 16 111 82 76 38 33 79 124 72 39 120 117 45 51 40 30 122 1 113 20 55 29 41 15 139 57 121 28 21 50 23 9 2 25 14 26 12 44 19 13 17 8 18 32 7 24 47 10 6 5 3 > 36 1 -0.08 10 -0.09 11 -0.15 12 -0.15 13 -0.18 14 -0.15 15 -0.15 16 0.33 17 0.37 18 0.03 19 0.2 2 -0.9 20 0.04 21 0.23 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.91 27 0.36 3 -0.9 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.84 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.56 7 0.1 8 0.37 9 0.03 > 7 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 3 2 3 26 anion 5 1 5 16 20 21 rings 6 20 21 22 23 24 25 rings 6 7 9 11 12 14 15 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0270B1EC00000004 > 84.2483 > 45.797 > 10162869 55 18412543224659503311 10835480 77 15267346206427613411 11315181 36 14117517666769191843 11646440 116 18408886230634675992 12166972 35 18343014536243691473 12236239 1 18341325677745838358 12516196 113 18259977185289729382 12539765 74 16487260997490912316 12616971 3 18341335574215391797 12741549 16 17203324482732387952 13533116 47 18187352196350692362 13540713 5 18124315166808904679 13590594 115 18260260837261881141 13673619 4 16443067196848179471 13685833 64 16515405161734573418 13782708 43 16298102099300914739 13899415 154 18186521008129509688 14251764 18 17894351076908527590 14294032 229 17844823499075767601 14849402 71 18041570250882519141 15021287 119 18408602587374649229 15183329 4 18334285474765217671 15238133 3 17704079525039779213 15352257 5 16153428350490934795 15461852 350 15267334138091855301 15849732 13 18059848489132105230 17093844 174 16773795909912830699 17980427 23 17703498995331677901 18222031 100 18341044194917405062 18335252 98 15791736300137672746 18608769 82 15864076490043655243 19301679 30 18116148866569729746 200 152 17676477325496827430 21033648 29 16200135591717617282 21267235 1 17748825181983132482 21521721 280 17240484728112231832 21623969 137 17095522868237520530 21792961 116 17386274408083756078 23559900 14 16515681186592782679 23622692 88 18342171184970636935 24771293 8 18200019764060830768 3178227 256 17967258593682731059 3411729 13 18055340595519321968 4073 2 13840274693254802560 4325135 7 12247678283809000109 5104073 3 18266741462386118219 5385378 56 18059581230846005199 999808 66 16443349776022135387 > 532.82 21.74 1.85 1.75 9.94 0.45 1.48 10.11 -1.66 2.12 0 -0.04 -0.64 3.13 > 1131.52 > 297.6 > 2 5 10 $$$$