10634 -OEChem-04182411363D 51 54 0 1 0 0 0 0 0999 V2000 -5.1672 1.0596 0.3337 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6187 0.4331 0.3758 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9765 -0.7234 0.3547 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7629 0.5476 -0.0138 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5904 -0.7794 -0.2952 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2433 0.4668 0.1475 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6723 0.4593 -0.5255 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9809 1.7523 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 1.7921 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0788 0.2494 0.7335 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9690 -1.8512 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 -2.0868 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3331 -1.2479 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3147 -0.9250 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6107 1.5276 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0220 0.7273 -1.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6122 -2.0412 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5849 0.7734 -2.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -0.9521 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4396 0.9643 1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3845 -0.1458 0.8006 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8110 -0.7220 1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 -0.7671 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3995 0.3694 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9208 1.7077 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 2.6877 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6042 2.0557 -1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0282 2.6193 0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9447 0.3994 1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7480 -2.7450 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9643 -2.1435 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2761 -2.9024 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0678 -2.3505 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0675 -1.4112 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7315 -1.7269 1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 2.3937 0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3088 1.9262 -0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6273 -0.0829 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5599 1.6635 -1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1005 0.7671 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1369 -2.9819 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9111 0.0922 -2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2424 1.7973 -2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5642 0.6853 -2.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2123 -1.9760 -0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1851 -0.5576 -1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0148 1.7747 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7619 0.5664 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6124 -0.8063 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4324 0.8014 -0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2068 -0.2947 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 50 1 0 0 0 0 2 21 1 0 0 0 0 2 51 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 17 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 M END > 10634 > 0.6 > 1 > 12 1 -0.68 10 0.28 12 0.14 14 -0.28 17 -0.29 19 0.14 2 -0.68 21 0.28 41 0.15 50 0.4 51 0.4 7 0.14 > 2 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 5 3 4 10 11 13 rings 6 3 4 5 6 8 9 rings 6 5 6 7 12 14 17 rings 6 7 14 15 19 20 21 rings > 21 > 7 > 0 > 0 > 0 > 0 > 1 > 1 > 0000298A00000001 > 74.3342 > 40.708 > 10062212 137 18334011735394001731 10366900 7 18130776867669776456 10646746 165 18342458119172501360 10967382 1 18411422769558005451 11132069 177 18409171013063154419 12011746 2 18341896286358885492 12119455 92 16845290566454484212 12236239 1 17821730550640437928 12403259 226 18411412912766498664 12403259 415 18410567401236124912 12403814 3 17821449067289966853 12633257 1 17313109665533378067 12670546 56 15213297526004215894 13140716 1 18337674246832196136 13214271 11 18272932735057890583 13224815 77 18410295821626213215 13581323 91 18408885152824503788 13675066 3 18409169926120034371 14178342 30 18337116670073058385 14223421 5 18268994189427435926 14289901 80 15698006206244256551 14341114 176 18342181046653255370 14787075 74 18268987755692975170 15196674 1 18411983584849260331 15375358 24 18130790049225003501 15536298 74 18271811194026148462 15788980 27 17313099756938317901 16945 1 18337671893200673814 17349148 13 18187362151113829314 1813 80 17240484685094019870 18186145 218 18412546496237685822 18522853 276 18412547595838906329 200 152 18201711865047391727 20715895 44 18042959866698652821 21033648 29 18341033164888046856 21267235 1 18338528511986486467 21421861 104 17969499299464178290 22182313 1 18116148870463491239 22854114 111 18410296916895699199 22854114 59 18342177769187143466 23402539 116 18201431506176570077 23557571 272 18131075982051109615 23559900 14 18342178843567283902 26918003 58 18411979156880532977 2748010 2 18410581681854496415 2838139 119 15194705957526971696 296302 2 16558750121967293735 335352 9 18411703149291526343 34934 24 18411976928198668587 350125 39 18410858785092771080 351380 180 18273493477007777168 3545911 37 18411140208176004571 465052 167 17095816485297312227 474 4 18202281428907745992 5104073 3 18410857693563917209 59755656 215 18411141290413168686 633830 44 18060418040714218460 69090 78 18131627898069880870 7364860 26 18128821845917770134 9709674 26 18413114948092134199 > 420.43 9.27 2.02 1.14 0.75 0.45 0.42 -0.52 -2.19 -0.44 -0.07 0.28 -0.33 0.35 > 896.739 > 232.7 > 2 5 10 $$$$