70504958 -OEChem-04242412063D 63 66 0 1 0 0 0 0 0999 V2000 -3.4085 3.0426 -0.2777 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.9967 -4.3122 0.1986 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5983 0.2762 -1.8677 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 1.4153 1.7653 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9169 1.8018 0.6002 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8636 0.5172 0.4271 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 3.1162 -0.4741 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3652 -1.3907 -1.7839 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6672 4.2878 0.4418 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9550 3.2532 0.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1720 2.9533 -1.7572 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4004 0.0863 0.2975 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7393 -1.2474 -0.1089 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3740 -1.4851 0.5549 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6111 -0.3312 0.1379 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7384 -0.0450 -0.4891 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8469 -2.2806 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 1.2189 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1570 -1.5277 -0.2557 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0194 1.0753 0.3877 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0802 -0.5649 0.7013 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1770 -2.8629 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6862 0.1918 1.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5837 -3.1017 0.6788 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4929 -1.9789 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8030 0.9146 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -2.1791 -1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1707 -0.5558 2.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0657 0.4878 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5497 -2.2326 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4961 2.3856 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1124 0.2238 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4172 -1.1517 -1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5522 -1.2230 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4942 -1.4864 1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6982 -0.4004 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8768 -2.6193 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 -3.1651 -0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3965 1.2391 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8521 2.1901 0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8082 -1.6175 0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5807 1.8269 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4742 -3.6604 0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1745 -2.9710 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -0.5038 2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8099 -0.0186 2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0248 1.1981 2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5809 -3.1931 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8103 -1.6297 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1798 -3.2054 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2704 -2.2253 -2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0833 0.4543 2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3951 -1.1603 2.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1402 -0.9431 2.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4480 0.1298 -2.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 2.3173 1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7988 -3.2382 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0290 2.7674 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8373 2.5535 -1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8217 0.9680 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4380 4.0572 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7245 5.1760 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4802 3.9488 -0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 2 24 1 0 0 0 0 3 16 1 0 0 0 0 3 55 1 0 0 0 0 4 20 1 0 0 0 0 4 56 1 0 0 0 0 5 29 1 0 0 0 0 6 26 2 0 0 0 0 7 31 1 0 0 0 0 7 61 1 0 0 0 0 8 33 2 0 0 0 0 9 62 1 0 0 0 0 10 63 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 14 35 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 26 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 27 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 25 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 30 2 0 0 0 0 26 31 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 32 2 0 0 0 0 30 33 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 M END > 70504958 > 0.8 > 1 2 3 > 29 1 1.51 10 -0.77 11 -0.7 16 0.34 2 -0.34 20 0.28 21 0.28 24 0.48 25 -0.28 26 0.45 29 -0.06 3 -0.68 30 -0.14 31 0.34 32 -0.14 33 0.54 4 -0.68 5 -0.35 55 0.4 56 0.4 57 0.15 6 -0.57 60 0.15 61 0.4 62 0.5 63 0.5 7 -0.68 8 -0.57 9 -0.77 > 5.4 > 16 1 10 acceptor 1 11 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 4 1 9 10 11 anion 5 12 13 16 17 19 rings 6 12 13 14 15 18 20 rings 6 14 15 21 22 24 25 rings 6 21 25 29 30 32 33 rings > 33 > 7 > 2 > 0 > 0 > 0 > 1 > 3 > 0433D1FE00000001 > 77.5613 > 81.343 > 10366900 7 17774725393249871594 10498660 4 18336549442490517658 10675989 125 17834395622811840241 10928967 22 12463304561436420180 1100329 8 17762333618000728827 11513181 2 18271250430337636870 11578080 2 17845917598363917865 12107183 9 18117830015848908058 12788726 201 18337940273344416643 13140716 1 17975141155582488811 13224815 77 18341621455396369162 13617811 41 18335689586164715733 14117953 113 17473819529057045838 14363568 33 16966061185447609835 14713325 29 18261684675519236875 14790565 3 18195253217724163961 15064986 266 18410867568094766819 15238133 3 15285625599924163206 15420108 30 15681122870350589376 16752209 62 18409726240322778763 18608769 82 18192432094415871051 19315092 285 13396643582280863774 19958102 18 18335978692686485927 20511986 3 17970048140945845114 20715895 44 18265612079002569304 21033648 144 18270129018803694446 21033648 29 18412259498012433608 21033650 10 18268169598846194268 221357 26 18272081708657861055 22393880 68 18270678654068256846 22907989 373 18188787131574555799 23559900 14 18125433369828644353 283562 15 18410005534268369195 335352 9 18194125114594044118 3380486 145 18047487900210302019 3493558 16 18189620625607971148 350125 39 18411700959681202993 460360 51 18335434452021873978 469060 322 17831322844204730778 508706 21 18409451383890644950 5283173 99 18412543189423993624 6036956 94 17972325280603159341 9709674 26 18342184375337799326 9981440 41 18333449811837603051 > 622.88 11.53 4.44 1.39 6.77 1.48 0.15 4.44 -4.04 -3.29 -0.33 -0.38 -0.01 0.18 > 1327.792 > 350.6 > 2 5 10 $$$$