3562921 -OEChem-06201304393D 46 48 0 1 0 0 0 0 0999 V2000 -0.5008 -2.1835 -1.9311 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4212 1.0003 0.0477 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8148 2.5466 -0.4817 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2740 0.1925 -0.3615 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3441 2.3477 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6811 0.3470 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5518 3.1885 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8809 1.1997 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0782 0.7461 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3665 -1.1871 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1766 0.4993 -0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4757 -2.3009 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 1.4831 1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3402 -1.3103 1.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4186 1.0090 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4154 1.9928 1.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5609 -3.5684 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4253 -2.5778 2.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5380 1.7558 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5356 -3.7067 1.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6194 0.7548 -1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7533 -2.2282 -2.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2819 0.1430 -1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3087 2.2944 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4526 2.8963 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 -0.6205 0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7214 0.1689 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5282 3.3715 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4983 4.1664 -0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8029 0.7176 -0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9396 1.2603 1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5951 3.1029 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0891 -0.0575 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3228 1.6909 1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2918 -0.4591 2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5084 2.5752 2.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6478 -4.4523 -0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4141 -2.6855 3.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4995 2.1599 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -4.6934 1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5351 0.7493 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5539 -0.2214 -1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7088 1.5303 -1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 -3.0892 -3.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 -2.3292 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 -1.3218 -3.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 22 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 32 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 11 33 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 19 2 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > 3562921 > 0.8 > 2 10 3 9 5 7 8 4 6 1 > 31 1 -0.36 10 -0.14 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 0.14 22 0.28 3 -0.9 32 0.36 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.56 40 0.15 5 0.27 6 0.27 7 0.27 8 0.27 9 -0.14 > 5.2 > 7 1 1 acceptor 1 2 cation 1 3 cation 1 3 donor 6 10 12 14 17 18 20 rings 6 2 3 5 6 7 8 rings 6 9 11 13 15 16 19 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00365DA900000002 > 76.6129 > 35.522 > 107951 10 18188506717476340558 11488393 25 18057619676448241583 12532896 13 18338222851642503352 12553582 1 17114101625844757188 12714826 92 17982480340490741236 12788726 201 17898854818385928778 13083527 12 17759765240890196935 13140716 1 18264759957179943193 133893 2 17684620183403996557 13681431 1 17401469460546350069 14787075 74 17465954756643231498 14817 1 12991252996469143551 15906896 17 18262517129547391459 16945 1 18264484168723646689 17980427 23 17261262005873873969 1813 80 17331983014721205060 19591789 44 18337386045989382481 20101258 96 17761219108452533184 20567600 347 18336548209834468581 20600515 1 16674377148451749433 20602899 9 16988852704149761782 20645476 183 18113621209348493840 20905425 154 17617651064612617772 21304303 282 17543855421801097452 21421861 104 17545611054113180641 21524375 3 18339354171761215125 22956985 138 17680414560139618387 23366157 5 17610062265586197537 23419403 2 17549595838997455683 23557571 272 18050001400939735176 23598288 3 17973737058080534212 298252 57 18130498665336773854 3759504 43 18261118478011454732 5845 1 16041067869810505460 59755656 215 18413109459677259615 6138700 20 17833274125905852406 6442390 28 18409736153460732321 7364860 26 17979063886895367881 81228 2 17978208775933707065 9841814 1 17473542452606588857 > 436.92 5.51 4.57 1.87 4.53 1.9 0.22 -5.21 0.76 -4.29 -0.43 0.56 1.61 1.28 > 934.039 > 243.3 > 2 5 10 $$$$