68896 -OEChem-05072400513D 42 45 0 1 0 0 0 0 0999 V2000 2.6806 2.3218 1.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 2.0242 -1.2235 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1453 0.3724 -0.1054 N 0 0 1 0 0 0 0 0 0 0 0 0 0.5601 0.1724 -0.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8192 0.9444 0.2524 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7726 -0.1154 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9845 -1.4642 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3613 -2.0153 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3803 -0.9074 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 2.1839 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2870 -2.0779 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2436 -1.0494 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9831 1.4981 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2314 1.3105 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0742 2.4691 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 -3.4240 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -1.3652 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5686 0.7742 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3702 1.9718 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0654 -3.7250 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9967 -2.7080 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 2.8090 1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8291 1.2330 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6347 -2.4448 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4034 -2.8187 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3637 -1.3314 0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3429 -0.7326 1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9532 3.0635 -0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 2.0576 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2802 1.5567 1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0638 2.2486 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3834 3.4973 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0118 -4.2287 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3527 -0.5915 -0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5126 0.3690 -1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9724 0.0069 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3037 1.5871 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3905 -4.7616 -0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0482 -2.9567 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7401 2.0370 0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1344 3.0542 2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1740 3.7150 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 22 1 0 0 0 0 2 19 2 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 15 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 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 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 68896 > 0.6 > 1 6 13 8 5 3 12 9 4 7 10 2 11 > 25 1 -0.43 10 0.14 12 -0.15 13 -0.02 14 0.27 15 -0.29 16 -0.15 17 -0.15 19 0.71 2 -0.57 20 -0.15 21 -0.15 22 0.28 3 -0.81 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 0.33 5 0.45 6 -0.33 7 -0.18 8 0.18 9 0.27 > 3.8 > 7 1 2 acceptor 1 3 cation 1 4 cation 5 4 6 7 11 12 rings 6 11 12 16 17 20 21 rings 6 3 5 6 7 8 9 rings 6 4 5 6 10 13 15 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00010D2000000001 > 55.8825 > 35.818 > 10319926 262 17407946048930552816 10411042 1 17833551193839987243 108231 29 17906452130259237738 10967382 1 18337114470923046335 1100329 8 18410012100366373738 11582403 64 17273680152138454452 11680986 33 18335710437935324211 12403259 226 17975129842722741031 12422481 6 18262497257203315872 12553582 1 18049452443535868967 12788726 201 17040357917640779698 12839892 36 18265881639438937570 13140716 1 18409163324644634826 13533116 47 18342178826582781921 138480 1 18265899064068503006 14178342 30 18265895941896531609 14790565 3 18047486795997856141 14955137 171 17478081283612928577 15042514 8 17472419232495783186 15230672 131 18337951320934569384 15420108 30 18270101539449960282 15536298 74 18412829083916933053 16752209 62 17977109285680436964 16945 1 18265055738771642847 17980427 26 17773007926154947921 19591789 44 18265626561637540166 20028762 73 17551523566528708607 20510252 161 17839190953781616849 20645477 70 18334011666890477933 20739085 24 18118992229504232369 20775438 99 17831815220020104279 20905425 154 18412273826144314316 21029758 11 18050284769801136279 21267235 1 18049172063950255887 212916 134 18127677447507643336 21452121 103 18410847742315011529 221490 88 18334868199428863219 22149856 69 18264227915192682243 22182313 1 18265351662171324523 2334 1 18265339580159224111 23352939 185 18126853694054256914 23366157 5 18113622274284098926 23419403 2 17898269641992549286 23558518 356 18115590499341411299 23559900 14 18335143063722554270 2748010 2 18336276741825881799 3091708 16 9217677112310966522 335352 9 18192716648656539175 350125 39 18409451371338058948 352729 6 17616260620437547159 43471831 8 18265334086980455122 5104073 3 18409174294913950697 5265222 85 18122351444202547900 58807428 26 18266743660902822298 59755656 215 18410011014103482492 7364860 26 18412263900274497754 81228 2 17402910928922763570 84936 182 18201721755845794105 9981440 41 18266452307538442795 > 431.05 7.16 4.51 0.83 7.49 1.22 0.06 -2.47 0.49 -5.18 0.21 -0.41 -0.45 0.96 > 946.606 > 234.1 > 2 5 10 $$$$