67502467 -OEChem-04162418143D 49 51 0 0 0 0 0 0 0999 V2000 2.8818 -3.4589 0.9230 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2419 0.7623 -0.3233 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8168 -0.1904 -0.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0899 -1.4542 0.5846 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7792 0.8244 0.6806 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4503 -3.4918 -1.3289 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6823 1.3153 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 2.7595 -0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5482 0.7657 0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6734 2.6628 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9225 1.3732 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1936 1.1978 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5253 -0.6221 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2277 -1.9778 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 0.3180 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 -0.1455 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0837 -2.3387 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2386 -3.0092 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1596 0.8097 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0224 1.5708 1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6686 0.0329 -0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3942 1.5550 0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0405 0.0170 -0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9032 0.7781 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6942 -0.0540 -1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9303 0.7853 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8975 3.2186 -1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7298 3.3747 0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1774 1.0995 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5892 -0.3279 0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0652 3.5402 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1772 2.6094 -1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5343 0.6885 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4602 1.5613 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6453 1.6806 -1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9509 1.7257 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5235 -0.8952 -0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6946 1.3868 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3789 -3.3808 0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4696 1.6211 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9306 -3.1422 -2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1387 -4.2150 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6389 2.1796 2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0148 -0.5585 -1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0615 2.1495 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3681 -0.6060 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7827 0.0529 -1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4854 -1.1137 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2934 0.2896 -2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 37 1 0 0 0 0 4 16 2 0 0 0 0 4 17 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 5 40 1 0 0 0 0 6 18 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 17 39 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 67502467 > 1 > 2 22 7 20 50 27 29 44 40 48 11 49 32 30 34 1 18 42 23 28 39 19 43 5 10 31 51 8 55 26 21 37 6 25 35 13 53 4 14 17 16 33 9 52 15 38 36 41 47 24 46 12 3 45 54 > 30 1 -0.57 12 0.37 13 0.1 14 0.09 15 -0.15 16 0.41 17 0.16 18 0.54 19 0.1 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.28 3 -0.87 37 0.4 38 0.15 39 0.15 4 -0.62 40 0.4 41 0.37 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.6 6 -0.8 > 8 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 5 donor 1 6 donor 3 4 5 16 cation 5 7 8 9 10 11 rings 6 19 20 21 22 23 24 rings 6 4 13 14 15 16 17 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 0406018300000002 > 101.5917 > 50.746 > 10411042 1 17832141620529517922 10595046 47 18272089358163270721 10835480 77 18260825965660078277 12107183 9 18334570249447826128 12236239 1 18130787811768698761 13150687 139 18202293511215213678 13540713 4 18191049904698406210 13540713 5 17843975740722895465 13631057 29 18199747119605471887 13968360 50 18410289207814758566 14117953 113 18335145310988073980 14461889 52 18113627819614406139 14767858 380 18273492394934896961 17980427 23 17604995990862090918 18335252 98 18335987549932475275 18608769 82 18338521966941650387 18681886 176 16558744646100737113 20157964 124 18335701628762195154 20554085 129 18059281150555407938 20567600 254 18260267468680115256 20612939 158 18338798905910403299 21033648 29 17095525037918132735 21049683 118 18195505203760934576 21298829 104 18409172091206350341 21403212 168 18260258651950786386 21521239 73 17703518718522770686 22224240 67 18260544554121218957 2297311 6 15698001838837913145 23522609 53 17702684167881019809 25147074 1 18340751702659301966 2838139 119 18260261979907525092 335352 9 18410580579186923164 3411729 13 18334576820109712730 4073 2 18333454244792517395 5104073 3 18188222996326342707 5385378 56 18408606929528394154 543368 44 18342460340187915289 5758199 1 18413674625153823609 6058803 2 17841997681282686907 6327066 14 18336267967798682932 6371009 1 18409731789637517280 6669772 16 17822008688137949371 999808 66 12391516429715796173 > 482.83 19.23 3.39 1.04 10.73 3.28 -0.09 -15.96 -4.28 -5.84 -0.14 0.86 0.02 -1.28 > 1026.574 > 269.4 > 2 5 10 $$$$