5281728 -OEChem-03282413023D 56 60 0 1 0 0 0 0 0999 V2000 3.0497 1.8277 -0.2218 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3981 5.8440 -0.2712 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2099 -1.1365 -4.6048 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6156 -3.6956 -0.8285 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9102 -3.0490 2.5936 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0497 -1.9046 1.4068 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 0.2932 -0.1139 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6553 0.4455 -0.4506 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7404 1.7260 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8715 2.5281 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4206 -0.6625 -1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5248 -0.4885 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 2.2920 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7914 3.9076 -0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2704 -1.7515 -0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4407 -0.4558 -2.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6289 3.6848 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 4.4876 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 -1.7423 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 -0.0941 1.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7346 1.4910 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2297 -1.3380 -3.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9409 -2.6336 -1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6673 -2.6027 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7874 -0.9544 2.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9204 -2.4269 -2.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1283 -2.2088 1.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3447 1.1225 1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5822 0.3273 1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9748 -0.4400 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3279 0.3619 2.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1457 -1.1934 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4986 -0.3916 2.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9076 -1.1691 1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 -0.0178 0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8702 0.2671 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6865 4.5200 -0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2921 -1.9200 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9653 0.3928 -2.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6098 4.1568 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 -2.0614 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7237 0.8734 2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1499 1.2328 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9253 -3.5774 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1415 -0.6431 3.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4433 -3.1143 -3.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9111 1.4337 2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5467 6.0748 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7238 -1.8402 -5.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0225 -4.1969 -1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0453 -3.8710 2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4044 -0.5029 -0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0229 0.9636 3.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4512 -1.7987 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0880 -0.3687 3.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1798 -2.3801 0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 18 1 0 0 0 0 2 48 1 0 0 0 0 3 22 1 0 0 0 0 3 49 1 0 0 0 0 4 23 1 0 0 0 0 4 50 1 0 0 0 0 5 27 1 0 0 0 0 5 51 1 0 0 0 0 6 34 1 0 0 0 0 6 56 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 23 1 0 0 0 0 15 38 1 0 0 0 0 16 22 2 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 19 24 1 0 0 0 0 19 41 1 0 0 0 0 20 25 2 0 0 0 0 20 42 1 0 0 0 0 21 28 2 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 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 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 52 1 0 0 0 0 31 33 2 0 0 0 0 31 53 1 0 0 0 0 32 34 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 M END > 5281728 > 0.8 > 1 3 5 2 4 > 54 1 -0.36 10 0.08 11 -0.14 12 -0.14 13 0.03 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.53 20 -0.15 21 -0.18 22 0.08 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.18 29 0.03 3 -0.53 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.08 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.45 49 0.45 5 -0.53 50 0.45 51 0.45 52 0.15 53 0.15 54 0.15 55 0.15 56 0.45 6 -0.53 7 0.29 8 0.42 9 -0.14 > 4.6 > 11 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 5 1 7 8 9 10 rings 6 11 15 16 22 23 26 rings 6 12 19 20 24 25 27 rings 6 29 30 31 32 33 34 rings 6 9 10 13 14 17 18 rings > 34 > 2 > 0 > 1 > 0 > 0 > 1 > 320 > 005097C000000001 > 105.84 > 55.925 > 11115154 58 15979137173355016495 12422481 6 17988645129787842823 12633257 1 18341622550660340007 12788726 201 18261400979928227090 131258 38 17751080416953653394 13140716 1 17764588011874687328 13583140 156 17972331873582770739 13636023 51 16805890709465802930 13782708 43 17531245093584304203 13947930 73 17604147129173045266 14068700 675 17604154722484702395 14117953 113 18270404872058403613 14178342 30 17914634773445833097 15297060 5 16628308599237534429 15324884 4 17555166944720711380 15815584 197 18056202375920887911 16728300 4 18043239163589101675 18681886 176 17558574605321270916 19319366 153 17115780575721151079 1979834 28 17632032870452060311 20771845 140 16988014898629584111 22440779 20 17240754052009576543 25222932 49 17830480605845299851 255183 313 17774139228982501206 3380486 145 18053065589596409284 484985 159 16448389739628686618 513202 73 18122905331157685762 6287921 2 17344659009705896143 7064713 232 17632587041360421091 9896288 288 17905315235737466410 > 664.49 11.43 5.3 2.99 7.74 7.39 2.22 -11.08 -13.46 -2.63 1.2 -0.06 -2.89 -2.1 > 1488.355 > 352.3 > 2 5 10 $$$$