18871136 -OEChem-04192412593D 41 44 0 0 0 0 0 0 0999 V2000 -3.5700 -2.6462 -0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4671 -2.6585 0.0179 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2507 2.6761 -0.0411 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9889 -1.5493 0.0274 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6058 -2.0100 1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5005 -2.1932 -1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 -0.7208 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1220 -1.9195 1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0214 -2.0956 -1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0572 0.6266 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4099 -1.4325 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6485 -0.6357 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5963 0.7548 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 1.4508 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2317 1.3149 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8891 -1.2865 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7823 1.5001 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8524 1.6290 -1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8416 1.6580 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0693 -0.5426 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0160 0.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0826 2.2862 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0720 2.3152 1.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6925 2.6293 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2687 -1.4193 2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3065 -3.0508 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1937 -3.2460 -1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0898 -1.7293 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5961 -2.3613 2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4651 -0.8822 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3603 -1.0593 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4218 -2.6661 -2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9581 -2.3711 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7666 2.5867 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3903 1.3675 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 1.4205 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0300 -1.0491 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9351 1.4279 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5662 2.5301 -2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5472 2.5817 2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6508 3.1405 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 11 2 0 0 0 0 3 14 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 18 22 1 0 0 0 0 18 35 1 0 0 0 0 19 23 2 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 18871136 > 0.6 > 1 2 3 > 33 1 -0.56 10 -0.01 11 0.47 12 0.09 13 0.09 14 0.47 15 0.03 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 5 0.37 6 0.37 7 0.11 8 0.28 9 0.28 > 3.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 6 1 4 5 6 8 9 rings 6 12 13 16 17 20 21 rings 6 15 18 19 22 23 24 rings 6 7 10 11 12 13 14 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 011FF36000000001 > 82.4532 > 40.619 > 104564 63 18338797926488911823 10616163 171 18411982459794792526 10688039 33 18042409208835695411 10967382 1 18194402178507037380 1100329 8 17901940847041519738 11045515 52 18050559939998556351 11582403 64 16156490366147319373 11680986 33 18196383528309088334 12390115 104 18341066198056519888 12422481 6 18123221011480165779 12643181 29 18197787596922756438 12788726 201 18337379552110029747 13140716 1 18410288074206721144 13583140 156 16660923275377233392 14178342 30 18340194255001722136 14251751 93 18407760322058693056 15196674 1 18410575089854799528 16752209 62 18338505443600854738 16945 1 18050005790427251886 17138139 8 17769332181916409469 17357779 13 18265884938053162887 17492 54 18191566585474738053 20775438 99 16257516054445680727 21033648 144 18339630162777151020 21197605 99 18339940225540818107 21236236 1 18410292532203464916 21641784 216 18115881865205441877 22182313 1 18129679516632421454 23227448 37 18335984181564837252 2334 1 18410293653316490720 23419403 2 17273682363867076225 23558518 356 18114751545814024760 23559900 14 18269542987580187752 23566358 2 18340765953502747679 238 59 17323202972065934829 25147074 1 18334011701450624360 2748010 2 18412265043300086590 283562 15 18337385066674035667 3027735 51 18411416228565926667 335352 9 18194401087849147190 34934 24 18262518070540595440 350125 39 18338523065799221552 352729 6 18271528572240142896 404807 14 14254060213179388046 4340502 62 18197512727331323257 469060 322 16877947139947252519 474 4 17983014453554007497 5104073 3 18409721864684482464 70251023 43 18198332064597888751 7164475 11 18339360893627594292 81228 2 18189329242146580249 8272917 22 17549826586680240877 9709674 26 18270683065294932726 > 471.32 8.24 3.63 1.11 7.84 0.5 0 -1.3 -0.03 -3.74 0.07 -1.2 0.06 -0.03 > 1046.661 > 250.1 > 2 5 10 $$$$