23287627 -OEChem-04252400063D 44 47 0 0 0 0 0 0 0999 V2000 0.7253 1.5290 0.1744 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5109 0.9252 1.1975 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1450 -0.0783 -0.2449 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3797 -0.0049 0.9891 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7860 -0.9532 0.9241 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3021 3.7190 -0.8526 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8695 -1.2682 1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3089 -2.2066 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3445 1.0143 0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 0.0575 0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9480 2.2591 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6401 2.5677 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 -3.0993 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6289 -2.1840 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9467 3.1818 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1402 -0.7321 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8030 -3.9694 -1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0360 -3.0542 -1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6192 4.3623 -0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1230 -3.9469 -1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2897 4.5825 -1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0024 -0.2621 1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6239 -0.9828 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3483 -0.0431 1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9698 -0.7637 -0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8320 -0.2939 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5729 -0.3554 -1.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7104 -1.0770 2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1046 -1.7467 2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 -3.1522 0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3554 -1.5013 0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9930 2.9961 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0936 -4.6681 -1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0643 -3.0381 -1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3819 5.0819 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4404 -4.6255 -2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9699 5.4851 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6369 -0.0673 2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 -1.3529 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0152 0.3226 2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2788 -0.9793 -1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6430 -0.1288 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0743 0.2957 -2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4589 -1.4163 -1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 9 2 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 10 2 0 0 0 0 5 16 1 0 0 0 0 6 12 1 0 0 0 0 6 21 2 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 14 18 2 0 0 0 0 14 31 1 0 0 0 0 15 19 2 0 0 0 0 15 32 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 20 2 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 23287627 > 0.8 > 1 7 8 4 6 5 3 2 > 39 1 -0.24 10 0.65 11 0.09 12 0.41 13 -0.15 14 -0.15 15 -0.15 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.16 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.28 3 -0.36 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 -0.42 40 0.15 41 0.15 5 -0.63 6 -0.62 7 0.44 8 -0.14 9 0.54 > 4 > 7 1 2 acceptor 1 3 acceptor 1 6 acceptor 6 1 4 9 10 11 12 rings 6 16 22 23 24 25 26 rings 6 6 11 12 15 19 21 rings 6 8 13 14 17 18 20 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0163574B00000001 > 101.2256 > 35.542 > 10165383 225 18128551361656596185 10411042 1 18117853306755161491 10483366 6 18339062827951673511 10871710 139 18335422361314759579 10906281 52 17827086108930157433 11014199 57 18052821639200292147 11069576 57 16833451269865219215 11477941 20 18264505025934552636 11488393 25 16893989310322072394 11833330 49 18337378452782751755 12160290 23 18338521837348391715 12553582 1 18263361554446408082 12788726 201 18261101976462416490 13004483 165 18265592433700838395 13009979 54 17842571909530694347 13681431 1 17833823146746939739 13690498 29 18411429427332184430 13757389 114 18340218392496626141 14114206 34 17822004354357152419 14117953 113 18343023320095351511 14508225 48 18267578186118076391 14556957 393 18042702748333213676 14910302 57 18201721726282221326 15131766 46 15359421552184273854 16087824 20 18335702699243552921 17357779 13 17986936617620233895 17539 30 18411407428113977421 1813 80 18196647625579256530 20101258 96 18189914173536673763 20511986 3 17386001716088656836 21304303 282 17473488717732347061 2132832 1 18041562554785999364 21781055 127 17479449046293225352 23559900 14 17630882892368259090 23929065 36 18266152046981557704 24771750 20 17401215473286559333 255183 313 18270696272577714265 255183 451 17838056266509427999 26353 1 18193831763752743359 3057174 1 17690263929128504837 3298306 158 17619352004663849998 340366 18 18054218002531581895 376196 1 17103397368816004969 4280585 95 18195799885292970642 5080951 261 18058143104070081942 531348 171 18265341612486246922 5969126 39 18338792425078774532 7471813 234 18190459548858335948 7808743 9 18188495653893962416 9925002 15 18336837492993606485 > 532.82 9.88 6.06 1.47 19.15 3.83 0.03 -4.85 -2.71 -10.48 -3.66 0.4 -0.37 -0.45 > 1160.592 > 290.5 > 2 5 10 $$$$