91451 -OEChem-09232115463D 56 59 0 1 0 0 0 0 0999 V2000 3.6335 -0.0476 1.8299 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3392 -0.1969 -1.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5614 -0.2473 0.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1788 -0.2552 -0.1638 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3380 0.9606 0.2853 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1072 0.9297 -0.2277 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8058 -0.3782 0.2431 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2875 -0.4719 -0.3012 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5568 0.1511 0.4217 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5125 -1.5072 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0505 -1.6446 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2081 2.1577 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6509 1.6696 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 2.1544 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0127 0.8719 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2770 -0.3946 -1.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0423 -1.5582 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3699 2.0214 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3132 -0.8557 -1.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7362 -0.5923 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5162 0.8663 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5541 -1.5791 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1702 -0.2092 0.5666 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1472 -1.8445 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2788 0.9524 1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1018 0.9671 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8731 -0.3029 1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5299 -1.4714 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0621 -2.4092 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 -1.8989 -1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3864 -2.5036 0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9802 3.0350 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0689 2.4444 -1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2520 1.9220 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0854 2.2089 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5584 3.0407 -0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 2.3450 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7919 0.4506 -2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 -1.3020 -1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 -0.4689 -2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8620 -1.3975 1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 -2.5550 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9406 2.9389 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7034 -0.1762 -2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9447 -1.8736 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3243 -0.8289 -2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9528 1.8396 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7794 0.7129 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7922 -1.9102 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0139 -2.3235 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0649 0.0506 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4282 0.4020 2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6809 -1.5886 1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 -2.4682 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8178 -2.4248 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9635 -0.9339 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 52 1 0 0 0 0 2 20 2 0 0 0 0 3 23 1 0 0 0 0 3 56 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 22 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 M END > 91451 > 0.6 > 1 2 > 15 1 -0.68 14 0.14 15 -0.28 18 -0.29 2 -0.57 20 0.45 21 0.14 23 0.28 24 0.06 3 -0.68 43 0.15 52 0.4 56 0.4 8 0.14 9 0.34 > 3 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 3 donor 5 4 5 9 12 13 rings 6 4 5 6 7 10 11 rings 6 6 7 8 14 15 18 rings 6 8 15 17 21 22 23 rings > 24 > 7 > 0 > 0 > 0 > 0 > 1 > 2 > 0001653B00000001 > 76.677 > 45.765 > 10366900 7 17676492739206187769 11578080 2 16843587521775053258 11963148 33 18334853944032384395 12011746 2 18409727366421413439 12107183 9 17540526925214896008 12166972 35 17822015310760877836 12236239 1 17676773097670573740 12403259 226 18408598158720560828 12403259 415 18260258663944703388 12553582 1 18338504296501506925 12633257 1 16845290574601333041 12788726 201 18130802156348168376 13140716 1 18267016348276413235 13224815 77 18412262856544749313 13288520 33 18410013208694133260 13533116 47 18040429962761109282 13675066 3 18202278134414388328 13862211 1 18411696591330288543 14115302 16 17822018639397357566 14178342 30 18196933271143187744 14341114 176 18407762546841085680 15196674 1 18410011069705675665 15209289 33 18335138687129943066 15788980 27 18272085011086551079 17349148 13 18259702293880815466 17492 89 18337106860478816506 1813 80 17458343052355099452 18186145 218 17968366931452423796 19141452 34 17704070728999375031 19591789 44 18339078314828671931 200 152 18201999923850361817 20028762 73 18272646878687966151 20261772 1 18130784581304426407 21033648 29 17346020187224933601 21267235 1 18410863143861642611 21279426 13 18265050236807468391 21682296 61 17987245425869251206 221490 88 18336270145025101640 22182313 1 17845099471449629477 23402539 116 18343294885859635055 23522609 53 18120688826831662828 23557571 272 18201727214775438125 23559900 14 18410290345712092768 296302 2 11815897859852013205 3004659 81 18186801387272530825 335352 9 18410293606108962485 350125 39 18409451370900286980 3545911 37 18408887321851722431 3680242 22 18336830801423672385 4214541 1 18409166580609646497 465052 167 18409733962927054290 5104073 3 18413388743519393505 542803 24 17458065962523893902 59755656 215 18336268955092826959 633830 44 18410567431353241062 9709674 26 18263927802997314235 > 476.3 11.76 2.1 1.1 3.47 0.54 0.29 -2.92 -1.12 -0.21 -0.22 -0.51 -0.23 -0.03 > 1019.758 > 262.3 > 2 5 10 $$$$