52108967 -OEChem-04252404593D 58 61 0 0 0 0 0 0 0999 V2000 8.2929 -0.2523 0.1629 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1078 0.3260 0.0596 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7632 0.1270 0.0941 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1767 -0.7316 -0.0530 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2776 -1.7851 -0.1688 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0117 1.6662 0.1217 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5585 -0.9737 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7293 1.5217 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9276 -0.9301 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0954 1.2882 -0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4967 0.4224 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1521 0.0306 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5158 -0.5942 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1720 0.6311 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7909 -0.6648 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9050 0.6306 -0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 1.7674 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6444 -2.3067 -1.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6861 -2.4896 1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1823 -0.7599 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2965 0.5355 -0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5726 0.7490 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9730 3.0119 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9351 -0.1597 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 -3.2433 -1.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5452 -3.3438 1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1662 2.0049 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3652 3.1374 0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0005 0.3848 -0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 -1.2539 -1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0268 -1.7592 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 1.7861 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 2.3793 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8014 -0.7529 1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3963 -1.9136 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9719 1.1281 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 2.1979 -0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2351 -1.1302 1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4370 1.1661 -1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7867 -1.4900 -2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6006 -2.8406 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5528 -3.1300 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 -1.7831 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6748 -1.2998 1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8196 1.0219 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2237 -0.1177 -0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3685 3.9138 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8024 -3.5619 -2.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4926 -4.1460 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5827 -2.7630 -1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8598 -3.8743 2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6715 -2.7383 1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2277 -4.0948 0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2476 2.1003 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8205 4.1216 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7570 -0.0617 -1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8478 1.4694 -0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0677 0.2112 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 29 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 11 1 0 0 0 0 4 13 2 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 11 2 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 14 22 2 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 16 21 2 0 0 0 0 16 39 1 0 0 0 0 17 23 2 0 0 0 0 18 25 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 26 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 24 2 0 0 0 0 20 44 1 0 0 0 0 21 24 1 0 0 0 0 21 45 1 0 0 0 0 22 27 1 0 0 0 0 22 46 1 0 0 0 0 23 28 1 0 0 0 0 23 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M END > 52108967 > 0.8 > 1 74 22 17 148 112 35 106 24 114 71 154 38 146 142 56 53 149 61 41 31 49 134 94 100 109 113 85 124 129 6 39 21 5 115 10 73 87 151 16 9 75 143 4 2 126 131 43 66 54 3 81 64 45 84 144 103 119 23 111 153 122 135 47 139 26 138 7 32 128 52 88 116 69 34 89 132 97 92 44 60 118 93 86 121 12 117 55 95 137 107 104 152 14 82 150 145 29 40 37 51 91 108 30 36 127 140 105 123 28 46 42 19 147 83 130 120 13 65 48 20 62 110 59 33 76 8 11 67 80 96 98 58 63 77 18 72 78 25 133 125 102 27 99 57 68 70 15 136 50 101 155 90 79 141 > 34 1 -0.36 10 0.37 11 0.72 12 0.1 13 0.41 15 -0.15 16 -0.15 17 0.31 18 0.37 19 0.37 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 27 -0.15 28 -0.15 29 0.28 3 -0.84 38 0.15 39 0.15 4 -0.62 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.84 54 0.15 55 0.15 6 -0.62 7 0.37 8 0.37 9 0.37 > 7.2 > 7 1 1 acceptor 1 3 cation 4 2 4 6 11 cation 6 12 15 16 20 21 24 rings 6 14 17 22 23 27 28 rings 6 2 3 7 8 9 10 rings 6 4 6 11 13 14 17 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 031B1EA700000001 > 129.0827 > 35.554 > 10 15 18187933837184069169 10050765 1 18264773335982334672 10299344 5 18114183013020232024 10319926 262 18340757208833256256 10411042 1 18123468543742318023 11135926 11 18260820458757721622 11227688 84 17544761587303061783 11315181 36 17967816076032001363 11524674 6 16988840584047276487 11545043 162 18060132167421750864 12082328 90 18334859433247579318 12236239 1 18260267443659254568 12616971 3 17312830367920535332 12741549 16 14490486257781426773 13631057 29 18334857264173096027 13782708 43 17917425480107393978 14251764 18 18186520982396895520 14844126 61 18341891931362722387 14856354 85 18409169913377427661 15021287 119 17168151126053404509 15131766 46 16083370858730846413 15183329 4 17603297172683347714 15250474 111 18114449111450209858 15419008 47 17275097298357820728 15461852 350 17775277275114795261 15510794 2 17917992755699141454 1577012 14 18114179723259802226 16087824 20 18341045248086693661 16989713 51 17631162159721288983 17093844 174 18272929431663628705 17686467 74 18262798592626130944 17980427 23 17967821552009835494 18681886 176 18341044198996412920 18927931 339 18342176708784162007 19311894 1 17979911940773353950 20771845 165 18055360141445442173 21033648 29 17774421859389376016 21133410 171 17331618926023572051 21236236 1 18409166623416784363 21267235 1 18337112371311851027 21792961 116 17131838617465938184 220451 1 17822008688480177522 2303208 19 17561370595393207238 23081809 10 18113616790343799192 23516275 137 18120390773629311378 23522609 53 17823159877165847020 23523787 8 15911613755518726509 23559900 14 18272925033765460409 249057 3 18409728457111660637 32027 91 10810990364446626808 335352 9 18410569575059328181 335507 130 18410579517755423166 397830 11 17345457358131911594 4015057 19 17023475256078186452 4073 2 18261117352994222314 44389302 135 18263914451564484098 4625314 4 18412829063170194452 497634 4 17749106742500590751 504579 68 18333725831999917886 5104073 3 18339924912843548825 5171179 24 17914884564490863049 5265222 85 18200313355329895190 531348 171 18343864407440495511 5372103 7 13684644230124499451 559249 180 18410007737306783223 5758199 1 17821731620509340152 58083652 198 15410605983321425146 58260988 114 17168442557729126115 59755656 520 17385725790240718019 6691757 9 18272375244446064297 9831232 110 18060148601196110878 > 566.03 21.73 3.27 1.16 43.64 0.98 0.19 -2.13 1.65 -9.28 0.04 -0.2 1.05 -1.36 > 1214.891 > 312.1 > 2 5 10 $$$$