54708944 -OEChem-04262421043D 44 47 0 0 0 0 0 0 0999 V2000 1.5810 1.0217 0.1642 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2627 -2.7704 0.1038 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9624 -3.6402 0.5156 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5782 0.0921 0.1195 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 -2.2896 0.1596 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3372 -1.0945 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1975 1.3886 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8263 0.0520 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3676 -1.3320 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7991 -1.0246 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6942 -1.5111 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4985 -2.5250 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9954 2.3481 -0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9993 1.6837 1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 -0.4017 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6920 -1.5908 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2791 -0.3913 -1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5951 3.6026 -0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 2.9383 1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0652 -1.5236 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6521 -0.3239 -1.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1954 0.2117 1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 0.0335 -1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3968 3.8977 0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5451 -0.8901 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1038 1.2607 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9313 1.0822 -1.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4717 1.6959 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3802 2.1300 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1565 0.9516 2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3317 -2.0831 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 0.0375 -2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4394 4.3490 -1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2212 3.1689 2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7606 -1.9634 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0257 0.1655 -2.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9187 -0.1168 2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6102 -0.4349 -2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8637 4.8745 0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6141 -0.8382 -0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 1.7386 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2178 1.4213 -2.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5886 -3.4606 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1788 2.5126 -0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 11 1 0 0 0 0 2 43 1 0 0 0 0 3 12 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 13 18 1 0 0 0 0 13 29 1 0 0 0 0 14 19 2 0 0 0 0 14 30 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 17 21 2 0 0 0 0 17 32 1 0 0 0 0 18 24 2 0 0 0 0 18 33 1 0 0 0 0 19 24 1 0 0 0 0 19 34 1 0 0 0 0 20 25 2 0 0 0 0 20 35 1 0 0 0 0 21 25 1 0 0 0 0 21 36 1 0 0 0 0 22 26 1 0 0 0 0 22 37 1 0 0 0 0 23 27 2 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 28 2 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 28 44 1 0 0 0 0 M END > 54708944 > 0.8 > 1 2 > 44 1 -0.57 10 0.09 11 0.05 12 0.77 13 -0.15 14 -0.15 15 0.03 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.24 40 0.15 41 0.15 42 0.15 43 0.45 44 0.15 5 -0.66 6 0.42 7 0.12 8 0.62 9 0.03 > 3.2 > 8 1 1 acceptor 1 2 donor 1 3 acceptor 1 5 donor 6 10 16 17 20 21 25 rings 6 15 22 23 26 27 28 rings 6 4 5 6 8 9 12 rings 6 7 13 14 18 19 24 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 0342CAD000000001 > 124.2219 > 40.598 > 104564 63 18271524187774794441 10670039 82 18336560356524572364 10871710 139 18412271614405162941 10906281 52 18262252078963262779 1100329 8 18049445034621824689 11607047 74 15907386442689288679 11646440 116 18268157624640968243 12403260 363 18263915562826200562 12516196 113 18340485668712032031 12788726 201 18411133645228716848 13140716 1 18050283975358969306 13224815 77 18335986380930905888 13911987 19 18262240039938161703 140371 6 18262811764351129357 14790565 3 18410301336549357273 14840074 17 17988928915720372141 14955137 171 18123758818547401155 15131766 46 14691423231179260760 15849732 13 17632017555010302287 161222 619 17412711245476149512 17349148 13 17894634755451465524 19427546 62 17617943530902028801 20715895 44 17749934575607776021 21049683 271 18189899906483465253 21236236 1 18342177739143679208 21641784 216 18335711537115292781 22393880 68 18270125583066812420 22907989 373 18057873659360162245 23558518 356 18117280263596776947 23559900 14 18124584285297014738 23569914 152 17265526946905536671 24771750 20 17684377530964027797 25147074 1 18265332811686456674 266924 87 18410007702625187629 283562 15 18411981360404334817 312423 11 18337955571833594090 3178227 256 18191598656344300899 350125 39 18337955585019156914 3918712 181 17831583451033459788 469060 322 18335432282784224057 5104073 3 18339078177315684370 5252454 2 18123765166335484704 5486654 2 18338237179700992510 563151 74 14780105428709092772 6004065 56 18125147484600989455 6371009 1 18336819884218568844 7808743 9 18336278933293651884 > 548.66 11.17 4.01 1.24 5.19 1.98 -0.19 0 -2.05 -1.99 0.8 -0.17 0.44 -0.75 > 1225.9 > 286.3 > 2 5 10 $$$$