25237308 -OEChem-03282409573D 53 56 0 0 0 0 0 0 0999 V2000 -2.1175 2.4144 -0.9001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2198 -2.0422 1.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3884 -1.0859 -0.0464 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5658 -0.3580 0.0885 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8933 -0.3191 0.3404 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3272 1.0294 -0.7746 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3445 -2.3621 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6621 -1.2434 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6929 -0.0296 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7261 -2.2375 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4736 1.1667 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3418 -0.0555 0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1641 2.3494 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6850 -3.5793 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4035 -3.3490 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5495 1.1294 1.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7665 -1.2618 0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 -4.6750 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7481 -4.5593 -0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9304 3.4948 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3157 2.2749 1.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0062 3.4576 1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4194 2.7652 -2.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6176 0.5325 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4036 2.1181 -3.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0729 0.5973 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0834 1.4653 -1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5502 0.3029 1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9944 0.9520 -0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9148 0.3715 1.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7539 0.7363 0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 0.8159 1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3799 -3.7043 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4700 -3.2841 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8050 0.2186 2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 -5.6132 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3037 -5.4090 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6968 4.4265 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1525 2.2464 2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6014 4.3500 1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 0.2582 -0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4245 2.4256 -2.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3723 3.8546 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3893 2.4376 -2.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 1.0283 -3.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5978 2.3768 -4.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7996 0.8827 -2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2085 2.0027 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8054 2.2298 -1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8768 0.0249 2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7064 1.1677 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3093 0.1480 2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8264 0.8050 0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 23 1 0 0 0 0 2 17 2 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 41 1 0 0 0 0 5 24 2 0 0 0 0 6 29 1 0 0 0 0 6 31 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 8 12 2 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 32 1 0 0 0 0 13 20 2 0 0 0 0 14 18 1 0 0 0 0 14 33 1 0 0 0 0 15 19 1 0 0 0 0 15 34 1 0 0 0 0 16 21 1 0 0 0 0 16 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 25237308 > 1 > 1 29 4 24 20 18 14 21 17 26 22 16 30 34 12 28 32 25 2 15 35 9 33 11 3 23 31 7 19 6 8 13 10 5 27 > 42 1 -0.36 10 0.31 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 0.54 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.28 24 0.3 26 0.09 27 0.06 28 -0.15 29 0.16 3 -0.62 30 -0.15 31 0.16 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 -0.37 40 0.15 41 0.37 5 -0.51 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.62 8 0.09 9 0.31 > 7 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 6 11 13 16 20 21 22 rings 6 3 7 8 9 10 12 rings 6 6 26 28 29 30 31 rings 6 7 10 14 15 18 19 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0181173C00000001 > 113.9885 > 50.786 > 10010297 198 17460298980999872474 10165383 225 18272377438831390273 10290309 65 18194121811173252180 10369192 42 18271813380402080337 10411042 1 17837770393908296191 105312 117 18272652329232656990 12107183 9 18265326202206893066 12422481 6 17750526074182926533 13911987 19 18269264674142583617 14068700 675 18123465248774343783 14294032 229 18409165502509493217 14395042 24 18262249932171010507 14910302 57 18271822236846250158 15021287 119 16949995942519461124 15131766 46 15432883320801264302 15230672 131 18340492154403351502 15420108 30 18336821979328828226 15439362 3 18127136268975520990 15513586 35 17606700255434384972 15876981 60 18263928919614887420 16087824 20 18341048606524843507 16126227 98 18343591719966691049 16988056 13 16607718740811456909 16990350 14 17694513541802721376 16992828 155 18040708139240211132 17686467 74 17976251654712462992 21033650 10 18265075655278695630 21120745 212 18194964265230431419 21133410 32 14762910135479706388 21756936 100 18272084981085180881 21779490 27 18128814343290464655 23523766 6 17405699763206002711 24771750 20 18057613066172034327 25019877 29 18130799962331777103 255183 313 18335707126209954061 3610482 184 17970087702031858684 5219985 13 18339364037469684801 5252454 2 18336820901376582768 59755656 520 18341612577609031024 6327066 14 18337388224002544677 6698420 124 17774177694477022234 6700243 42 17553523500785203014 7808743 9 18412263917380475393 9896288 288 18410020961269307219 > 606.3 15.7 5.47 1.82 38.15 5.49 1.06 -12.2 -4.6 -10.81 1.74 -0.68 -1.47 -2.03 > 1331.709 > 325.3 > 2 5 10 $$$$