60186246 -OEChem-05042414183D 48 50 0 1 0 0 0 0 0999 V2000 5.1347 -1.8769 2.2357 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5867 -0.8167 0.3798 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1897 -2.4913 0.3689 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3843 -1.3857 1.3487 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9058 -0.8149 -0.1488 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3535 -2.1692 1.4757 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9961 4.7531 -0.4903 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5755 1.9632 0.0874 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3154 -0.4882 -4.0415 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7195 0.9199 0.3224 N 0 0 1 0 0 0 0 0 0 0 0 0 0.0535 -0.1234 -1.7624 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3040 0.4570 1.8416 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3338 1.8293 -0.7637 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1244 2.5585 -0.1284 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4409 0.2812 0.6744 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3805 1.5603 0.9362 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8966 1.0532 -2.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 -0.5630 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8163 0.0112 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5327 3.8812 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8657 1.3592 0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8133 -1.6967 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 -0.4759 1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4621 -0.8198 -2.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3747 -2.4560 -1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2322 -2.0587 -2.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6043 -1.4204 1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6945 0.1053 2.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0819 -1.0760 1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1407 2.5240 -1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6127 2.7822 -0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5306 -0.2998 1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1412 1.9366 1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 1.7108 -2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7824 0.6867 -2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5230 -0.8395 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 0.5508 -0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3325 3.7429 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3257 4.3467 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9579 -2.0679 0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7098 -0.9997 1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8106 0.3777 1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 0.0207 2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 -3.3574 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2444 5.5883 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 -2.6203 -3.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8404 -0.1284 3.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3178 0.9700 1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 29 1 0 0 0 0 5 29 1 0 0 0 0 6 29 1 0 0 0 0 7 20 1 0 0 0 0 7 45 1 0 0 0 0 8 21 2 0 0 0 0 9 24 2 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 24 1 0 0 0 0 12 21 1 0 0 0 0 12 28 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 16 21 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 22 25 1 0 0 0 0 22 40 1 0 0 0 0 23 27 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 60186246 > 1 > 1 19 13 8 7 11 17 2 15 4 20 16 14 6 5 10 9 12 18 3 > 32 1 -0.34 10 -0.81 11 -0.47 12 -0.73 13 0.27 15 0.41 16 0.06 17 0.3 18 -0.03 19 0.27 2 -0.34 20 0.28 21 0.57 22 -0.15 24 0.62 25 -0.15 26 -0.14 27 1.02 28 0.3 29 1.02 3 -0.34 4 -0.34 40 0.15 43 0.37 44 0.15 45 0.4 46 0.15 5 -0.34 6 -0.34 7 -0.68 8 -0.57 9 -0.57 > 8.8 > 8 1 10 cation 1 12 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 6 11 18 22 24 25 26 rings 8 10 11 13 14 15 16 17 18 rings > 29 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 03965E8600000001 > 61.3895 > 40.601 > 10759866 29 17836935868702733841 10764073 3 17341549444229537858 11578080 2 17531514490374532852 12422481 6 17774449269607368891 12553582 1 18339067264463251906 12597179 24 17619621385007458133 12633257 1 16916783028395184522 14178342 30 17772215049522023385 15219462 58 17319339588875058049 16728300 4 18189608354997442659 16945 1 18199197350373678789 17357779 13 14923947872532231791 17980427 23 18131075930822790737 17980427 26 17832991920241187876 1813 80 17749681709645963886 19319366 153 17188694676542821705 22620623 9 15936679359606420334 22907989 373 13696441976419745154 229495 10 18115303509125546012 23419403 2 17750775817761717949 23559900 14 17128214618181803473 23598288 3 18263922129941991916 25222932 49 17257399834069854499 266924 78 17830720316217041884 2748010 2 17771372814977466277 298252 57 11743544454226374480 3027735 51 15214136354565717922 3380486 77 18340784722683716195 4340502 62 15051463721338229387 469060 322 18199159885374299898 484985 159 17389647606399249866 497634 4 17242183349366173786 57527573 199 17977946787619647229 6786 2 15942852954530354685 7097593 13 18269272546273668610 > 520.61 7.63 3.72 2.73 3.58 3.79 -2.01 -5.71 7.84 0.82 -1.07 -0.46 -1.58 -1.62 > 1114.274 > 288.8 > 2 5 10 $$$$