440904 -OEChem-05082423053D 37 40 0 1 0 0 0 0 0999 V2000 -4.5096 -1.5471 1.3762 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0722 1.6496 -0.4017 N 0 0 1 0 0 0 0 0 0 0 0 0 3.8121 0.8386 0.5526 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7441 1.1274 -0.0158 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5193 -0.2598 -0.7713 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4414 2.1323 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8261 -0.8538 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7423 1.4656 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8373 0.0593 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7056 -1.1717 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1355 0.7508 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9015 -0.7161 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1253 -0.3253 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9826 1.9308 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 -2.2020 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3304 3.0113 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0746 -1.6273 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5034 -1.6669 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5144 -2.5958 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7487 0.9280 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4485 -0.0549 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3397 3.0139 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4368 2.4664 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5986 -2.2271 -0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0758 1.0424 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2684 0.8815 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3581 2.9296 0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5013 -2.9731 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1994 3.1063 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3531 3.3184 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6761 3.7321 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7856 0.8877 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8239 -2.6710 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8998 -1.3326 -0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5104 -1.9806 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7708 -3.6528 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2790 -2.1350 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 37 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 21 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 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 27 1 0 0 0 0 15 19 2 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 440904 > 0.6 > 1 2 > 25 1 -0.68 10 -0.29 11 0.41 12 -0.28 13 -0.15 14 -0.3 15 -0.15 16 0.27 17 0.42 18 -0.15 19 -0.15 2 -0.81 24 0.15 27 0.15 28 0.15 3 0.03 32 0.27 35 0.15 36 0.15 37 0.4 4 0.27 5 0.28 6 0.18 7 -0.14 8 -0.18 > 1.6 > 9 1 1 acceptor 1 1 donor 1 2 cation 1 3 cation 1 3 donor 5 3 8 9 13 14 rings 6 2 4 5 10 11 12 rings 6 4 5 6 7 8 9 rings 6 7 9 13 15 18 19 rings > 19 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0006BA4800000001 > 44.7201 > 45.91 > 10366900 7 18262245520110559866 10493431 412 17836643394188619440 10608611 8 18340199683365506852 10616163 171 18411981347208274348 10967382 1 18267580389325457958 1100329 8 17834393415071269947 11471102 22 18409454716727082154 11578080 2 17386834020456861468 11680986 33 18269271257646349204 12251169 10 18269272352884166989 12553582 1 18339641269039897111 12633257 1 18194118504032298443 13140716 1 18267579105293773328 13544653 18 18334295418173774143 14178342 30 18338222770375871488 14223421 5 18410854334915308613 14251705 54 18410012134714938875 14787075 74 17825950600400089163 14790565 3 17761222411166696565 15196674 1 18411697677460966916 15375462 189 18130507547550603723 15375462 6 18411134757603939301 15442244 35 18196649597184957940 15536298 74 18272365356845474502 15927050 60 15028086570443154900 16945 1 18268698566955020444 17492 89 18410571760522766699 17804303 29 18123755249049639998 1813 80 17313392248885892941 19591789 44 16821942715916408837 200 152 18130210645515635319 20261772 1 18200595924753301839 20510252 161 18272368693697817385 20559304 39 18409450327449808236 20645477 70 18341320146134020487 21267235 1 18411986845004088894 21501502 16 18410855413047207860 221490 88 18338520742358895482 23184049 29 18338237055199513071 2334 1 18412256221046955060 23463225 33 18410851045228991684 23558518 356 18261397706730832009 23559900 14 18338508647324437804 2748010 2 18340759335015900340 2838139 119 14044591523275676330 2871803 45 18408597080646365687 335352 9 17908137681658569260 350125 39 18411983572439378324 5104073 3 18411696552174248472 5283173 99 18188472594367206877 7097593 13 17756416072026149666 7364860 26 18343298137629763470 7832392 63 18196929964054889940 8809292 202 18192151482120223526 9709674 26 18269551629101431503 > 375.18 7.12 3.09 0.79 2.93 0.64 -0.07 -2.26 -1.9 0.12 -0.06 0.32 -0.15 0.56 > 831.627 > 201.2 > 2 5 10 $$$$