114833 -OEChem-03122000083D 71 75 0 1 0 0 0 0 0999 V2000 1.9911 0.2187 0.0296 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3956 -2.1590 -0.5985 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2616 0.6836 -0.2377 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6101 -2.5174 0.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1219 -3.2647 -0.9743 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2415 -1.4366 -0.1909 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7304 1.2102 -0.3667 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9419 2.3351 -1.2221 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7172 -0.0769 0.4370 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4879 0.6545 1.0936 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6670 0.9263 -0.2998 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7987 0.1222 -0.9460 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7584 1.4457 -0.0395 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6305 -0.6400 0.1061 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4918 -1.0222 1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 1.7619 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6797 2.4554 -0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7246 -1.6836 0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4802 -0.3789 1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8410 0.8297 -1.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5434 2.1120 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9519 1.5826 2.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7205 -1.1611 -0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 0.2449 2.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5064 1.0925 1.0493 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8954 -0.2647 -2.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3307 0.2268 1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3159 -0.2277 0.3162 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4899 -1.6155 -0.3015 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9294 -2.1097 -0.1564 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6053 0.3023 0.0344 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9324 -1.0439 -0.5996 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4069 1.3975 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3026 -0.7370 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1001 1.6249 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3194 -0.6142 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4663 0.7167 -0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8125 -0.4766 2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8299 -1.8228 1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5614 2.5225 -1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5761 1.1192 -2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1347 2.9629 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9978 3.2379 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3929 -2.4138 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2723 -2.2584 1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 -1.1423 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9196 -0.9078 2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4332 1.1809 -2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2725 1.6938 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0312 2.5890 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3275 2.9060 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1316 2.1746 2.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7185 2.2950 1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3663 1.0044 3.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6669 0.8649 3.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5051 -0.5677 2.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3434 1.6567 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6767 -0.8445 -2.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9045 0.1509 -2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6285 0.7944 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0329 0.9426 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9195 -0.4054 1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4703 -0.2978 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1940 -1.6031 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1233 -2.4251 0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7861 0.3220 1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9345 -0.9784 -1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7482 -3.3990 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0467 -3.5462 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8765 -0.8211 -0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2747 1.9185 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 28 1 0 0 0 0 2 23 2 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 29 1 0 0 0 0 4 68 1 0 0 0 0 5 30 1 0 0 0 0 5 69 1 0 0 0 0 6 32 1 0 0 0 0 6 70 1 0 0 0 0 7 33 1 0 0 0 0 7 71 1 0 0 0 0 8 33 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 23 1 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 26 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 30 32 1 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 M END > 114833 > 0.8 > 1 44 3 12 33 46 16 14 27 17 45 29 28 36 32 13 40 24 19 15 20 8 26 42 25 43 6 7 10 4 9 30 22 5 38 23 11 37 35 2 41 21 18 34 31 39 > 22 1 -0.56 14 0.06 2 -0.57 23 0.45 25 0.28 26 0.06 28 0.56 29 0.28 3 -0.56 30 0.28 31 0.34 32 0.28 33 0.66 4 -0.68 5 -0.68 6 -0.68 68 0.4 69 0.4 7 -0.65 70 0.4 71 0.5 8 -0.57 > 6.2 > 17 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 3 7 8 33 anion 5 12 14 20 23 26 rings 6 10 13 19 21 24 25 rings 6 3 28 29 30 31 32 rings 6 9 10 11 13 16 17 rings 6 9 11 12 14 15 18 rings > 33 > 12 > 0 > 0 > 0 > 0 > 1 > 2 > 0001C09100000001 > 100.7602 > 86.501 > 10299344 5 18060140946614374213 10319926 262 12463565214342906069 10692045 39 9079123275391317352 12107183 9 8502379914878256924 12422481 6 12967125030168361969 12516196 113 17989204849815003680 12760667 363 18131069308119967363 1361 4 18343302565261771015 13673619 4 17203604904477045249 13782708 43 18201432554396730943 13811026 1 18186518813374730912 13914758 101 16153418446655162760 14068700 675 17418372497798059401 14347424 109 9007059046462152790 14840074 17 17846779606953105487 14856354 85 17060337448735454381 150020 25 18186801383441540766 15064986 266 18263376818907383569 15082195 135 17749973119419600924 15119646 104 18342747294930537320 15131766 46 15838986837321039585 15183329 4 17821723914425349035 15301273 46 13901914392506497129 15352257 5 18343300370770417639 15537594 2 17918269865992086382 16994733 274 14201665443537296317 19958102 18 17822292331809321682 20567600 247 18202557385078438391 21033650 10 17096368336939715437 21223535 225 15719378526440260287 21637258 2 17632289077914674673 22149856 69 18059862727222946066 23516275 100 17241328122335890228 23516275 137 17630915761948810071 23522609 53 17844556407248354889 23559900 14 18335418032114468729 23569914 152 17324332153285768751 23576562 1 17386845196763885159 24771750 20 17536611950771988356 2838139 119 12251902607578094959 3117164 225 11383818390128200888 34797466 226 18186805789941030892 392239 28 9511462269073198695 4015057 19 18336839640830825784 4098825 35 18337110068882579493 4325135 7 18411141355412372660 437815 12 18413668015837205073 439807 62 18343299245615320351 44880568 143 17822009778785297165 46194498 28 18113897199383085636 497634 4 18342183215179801289 54039377 194 17845939507952398422 6058803 2 17769955488997456712 6086070 43 13696168318103710790 6371009 1 13912321265731701990 6608658 132 16226319301660783997 6669772 16 17986101041056240864 > 632.17 21.28 2.54 1.68 10.69 0.68 -0.37 6.92 9.66 2.38 0.54 -2.11 -0.36 0.22 > 1350.314 > 346.2 > 2 5 10 $$$$