53383122 -OEChem-03192403003D 57 61 0 1 0 0 0 0 0999 V2000 -1.5169 -0.8843 1.9351 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0894 -0.9282 1.4695 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4714 1.0782 0.4547 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4157 0.2008 0.0578 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6933 0.6685 -1.2364 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2361 1.4755 2.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1581 2.8446 3.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1214 2.2254 3.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6799 1.2884 1.3252 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5885 0.0737 1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7277 1.9896 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 -0.0387 0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8271 1.7474 -1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4815 -0.1608 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0856 3.1072 -0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3863 -0.7196 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 2.6184 -2.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4480 -1.2642 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1929 3.9680 -1.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2685 -1.2758 -1.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4604 -1.0705 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2840 3.7234 -2.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1304 -1.3770 1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6745 -2.1914 -1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2251 -2.1829 -2.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4169 -1.9775 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1292 -0.9200 -2.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6141 -0.4920 1.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2992 -2.5337 -1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0394 -2.4171 1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5834 -3.2314 -0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2659 -3.3443 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3067 0.6377 3.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9791 2.9180 3.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0862 3.6758 2.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0518 2.6404 3.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1612 1.8833 4.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2934 2.1463 1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0678 0.8362 -0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9504 3.3800 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9512 2.4385 -3.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 4.8298 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5033 4.3915 -3.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9674 -0.6585 1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1467 -2.1169 -2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1493 -2.6253 -3.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2583 -2.2628 0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1238 -1.5292 -3.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 -1.0889 -2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1977 0.1291 -2.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6617 -0.5279 2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3271 0.5639 1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0277 -1.0602 2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0439 -3.2402 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5716 -2.5044 2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 -3.9539 -1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9738 -4.1540 0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 12 2 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 4 39 1 0 0 0 0 5 13 1 0 0 0 0 5 14 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 14 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 41 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 22 2 0 0 0 0 19 42 1 0 0 0 0 20 25 1 0 0 0 0 20 27 1 0 0 0 0 21 26 2 0 0 0 0 21 28 1 0 0 0 0 22 43 1 0 0 0 0 23 30 1 0 0 0 0 23 44 1 0 0 0 0 24 31 2 0 0 0 0 24 45 1 0 0 0 0 25 29 2 0 0 0 0 25 46 1 0 0 0 0 26 29 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 32 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 53383122 > 0.8 > 2 32 31 35 27 7 19 33 28 44 37 26 34 21 39 42 36 17 25 24 15 40 18 30 22 45 23 14 41 29 13 4 5 11 38 20 12 8 3 9 10 6 43 1 16 > 50 1 -0.57 10 0.57 11 0.12 12 0.63 13 0.18 14 0.36 15 -0.15 16 0.12 17 -0.15 18 0.09 19 -0.15 2 -0.57 20 -0.14 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.14 28 0.14 29 -0.15 3 -0.48 30 -0.15 31 -0.15 32 -0.15 33 0.1 34 0.1 35 0.1 36 0.1 37 0.1 39 0.37 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.63 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.19 7 -0.2 8 -0.2 9 0.46 > 6.6 > 8 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 acceptor 6 11 13 15 17 19 22 rings 6 16 20 21 25 26 29 rings 6 18 23 24 30 31 32 rings 6 3 5 11 12 13 14 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 032E8FD200000002 > 126.8609 > 40.635 > 10721379 63 18265345082102261461 11377469 6 18266195957988648746 11497681 19 18343021057054105878 11552529 35 17843401778937693290 11578080 2 18199729449625258945 11720765 8 18188759647636373717 11763715 3 17987820565182166120 12422481 6 17845662421609291983 12788726 201 17701291137597163633 13009979 54 18202014195968774694 133893 2 17899169171759646832 13583140 156 16054897673790119746 13636023 20 18042945692741754994 13782708 43 18123462784202243682 13899415 180 18187921746993308894 13911987 19 17389700628171244740 14068700 675 18342739581375391842 14114206 34 16516251695652273836 14674994 50 18124033421065131341 15320294 125 18057058917149200451 15878777 1 10975410882012894152 17909252 39 18188485894968741140 1813 80 18410013212989484182 19315092 285 18342735222379011216 19319366 153 17839186560161584623 20505436 4 17189604822757549616 20775438 99 17610607988521415699 21344244 181 17040627293688979556 23536364 44 17459179681909091399 238 59 17825114967167818245 25222932 49 17129856377287313799 3027735 51 17973436599095648338 3552219 110 18343865528985375458 376196 1 16665987900786504701 437795 70 17903036051270091037 46194498 28 17823407374497627127 463206 1 18202281437609288023 469060 322 18117284653422644154 484985 159 17554605098225880870 5080951 261 17908967821949954930 5081480 168 17676492761081769231 57527293 21 18049174268054092030 57527573 199 15178086039750050822 59025328 239 18333729134961819172 5969126 39 18115302260212923246 613672 6 18040996224572289026 6677587 24 17107020685173376549 > 631.86 10.19 4.76 3.39 2.75 2.32 -1.33 -15.94 1.01 -3.49 2.12 0.97 3.37 -3.12 > 1390.876 > 337.9 > 2 5 10 $$$$