154689 -OEChem-05072402463D 44 47 0 0 0 0 0 0 0999 V2000 -1.6592 -1.7701 -0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 -0.2899 0.0327 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5788 -1.0142 0.0157 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7863 2.7882 -0.0312 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 1.3523 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9937 -1.6860 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4112 -3.0841 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4765 -3.1345 0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7894 -3.7412 -0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8543 0.6921 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2863 -1.6575 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1020 -0.1391 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7699 -1.4861 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 -0.7379 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1707 0.5899 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 0.0338 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1774 1.5615 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4149 1.2705 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1477 2.6230 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0949 4.0597 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 3.7696 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6706 -1.1318 -0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9934 -1.2565 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -3.6516 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9975 -3.0123 -1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5662 -3.2156 0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1305 -3.6336 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7332 -4.8324 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3273 -3.4607 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9236 1.1691 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7231 1.4642 -0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1502 -2.1177 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8016 -2.2812 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0088 0.3092 0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2377 -0.2492 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3802 -2.3011 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9188 -1.4448 1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4161 0.8713 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3736 4.6050 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3939 4.6137 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9861 3.9038 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9248 4.3836 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1203 3.4285 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 4.3994 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 14 2 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 16 2 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > 154689 > 0.6 > 1 2 4 3 > 17 1 -0.84 10 0.37 11 0.37 14 0.41 16 0.72 17 0.11 18 -0.15 19 -0.33 2 -0.84 20 0.26 21 0.18 3 -0.62 38 0.15 4 0.05 5 -0.57 6 0.37 7 0.37 > 4 > 6 1 4 cation 4 2 3 5 16 cation 5 1 6 7 8 9 rings 5 2 10 11 12 13 rings 5 4 15 17 18 19 rings 6 3 5 14 15 16 17 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00025C4100000001 > 61.9164 > 30.565 > 10319926 262 18197192825640606762 10411042 1 18266459999719887254 10616163 171 18410857633983578502 10967382 1 17474106501512254069 1100329 8 18410014360167784041 11045515 52 18115301318649364207 11056379 131 18411149030424154142 11265709 11 18266181814661491715 11578080 2 17559942393743660041 11680986 33 18197201753981094657 12107183 9 18196389224180158699 12173636 292 18050281475593408276 12553582 1 18194680590972210086 12643181 29 17979360764438134094 12788726 201 18334010622813116106 13004483 165 18339632459846117227 13052359 8 18337105644902247141 13140716 1 18412547630151470952 138480 1 16177069688591436015 13955234 65 17186443984958066291 14178342 30 18264189367265569010 14508225 48 18268135621275357333 14790565 3 18123474882175439905 14844126 61 18336537257621028234 15042514 8 18409733919613306659 15442244 35 18052545658034996107 15927050 60 18051973615230166527 16087824 20 18410012114416794429 17492 89 18408886227052521034 17539 30 18341039792111885007 1813 80 18126022686597092126 19427546 20 18334864926505236132 19591789 44 17834397817449742839 20101258 96 18337963397158239784 20510252 161 18127128563535225352 20645477 70 17399217038379664591 21041028 32 18263652933928438915 21049683 271 17538574609197093727 21426921 1 18410576188976219126 21478907 32 18338232773301891043 21524375 3 17827927217527656704 221490 88 17470731473267412803 22224240 67 18127134074690676281 2255824 54 17258499371028908071 22849339 104 18124899888163007438 23402539 116 18270388391836456605 23419403 2 17488446632830512737 23557571 272 18272660021772278964 23558518 356 18261112993559672888 23559900 14 18198621022346274894 23598288 3 18188793685209424230 257057 1 18267301126225210631 2748010 2 18268975656511886180 3091708 16 9204214696155959369 335352 9 18338799022296682679 3421961 26 17906174306110639699 352729 6 18195529194604145644 3759504 43 18193272996923609413 43471831 8 17545882624905569825 4409770 3 18335978688792178511 474229 33 18265616468733549769 5104073 3 18340480094118620330 532947 4 17258786347959205044 54173680 148 18410291406368151913 58779409 54 18337378396795150607 6138700 20 16899619312842452774 6992083 37 18126869281034295891 7164475 11 18336550503637233134 7364860 26 17546164568096824339 77188 2 18122343751166287405 79837 15 18051416171228769769 81228 2 18267282353023568705 9709674 26 18270963415211972286 9981440 41 17832423094645944321 > 407.27 7.61 5.38 0.68 10.77 1.71 0 -3.85 0.43 -7.28 -0.39 -0.15 -0.22 -0.03 > 883.32 > 224.2 > 2 5 10 $$$$