54705738 -OEChem-03282407193D 40 44 0 0 0 0 0 0 0999 V2000 -1.4118 -3.0680 -0.7020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6776 1.6925 -1.1253 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9943 0.3541 -0.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4370 -0.9077 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7501 -0.8323 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 1.2660 -0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1245 0.5435 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6957 -2.0879 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1537 -0.6801 -0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3082 0.5645 -0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6794 -1.9031 -0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3922 -2.0250 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5574 -0.4726 -1.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 -3.2620 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0759 2.6592 -0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3163 1.2375 0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6788 -3.2296 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 0.1357 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2686 3.3212 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3746 2.6223 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9387 -0.6485 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7939 1.4855 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7694 -0.0831 1.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6244 2.0510 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1122 1.2668 1.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0069 -1.4154 -1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5350 0.1545 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 -2.0218 1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8564 -4.2279 0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2262 3.2260 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1887 0.7041 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1682 -4.1554 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3299 4.3985 -0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2925 3.1554 0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0480 -3.7370 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 -1.7022 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4273 2.1090 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1498 -0.6939 2.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8924 3.1017 0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7592 1.7071 2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 35 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 15 2 0 0 0 0 7 16 2 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 12 17 2 0 0 0 0 12 28 1 0 0 0 0 13 18 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 17 1 0 0 0 0 14 29 1 0 0 0 0 15 19 1 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 25 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > 54705738 > 0.6 > 1 8 7 6 5 2 4 3 > 36 1 -0.53 10 0.56 11 0.05 12 -0.15 13 0.28 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 28 0.15 29 0.15 3 0.29 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.15 40 0.15 6 -0.15 8 0.03 9 -0.12 > 2 > 7 1 1 donor 1 2 acceptor 5 3 4 5 6 7 rings 6 18 21 22 23 24 25 rings 6 3 4 8 9 10 11 rings 6 4 5 8 12 14 17 rings 6 6 7 15 16 19 20 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0342BE4A00000001 > 70.8249 > 35.834 > 10382601 240 18333444344338719482 10411042 1 17762327020783483430 10493431 412 18266740362468503012 10906281 52 18267025136971971252 10967382 1 18336528474765893574 1100329 8 18409720756256313490 11045977 3 17969227737736157835 11370993 144 18189054201358153749 11640471 11 17988932171289770809 12107183 9 17980483360981388857 12293681 160 17259310780408786342 12390115 104 18122351447890535420 12422481 6 18189872289559052096 12553582 1 18122047725015003478 12633257 1 18262784190793523242 12644460 14 18334007281496857882 12892183 10 18335149695821972361 13140716 1 18335413616972289338 13583140 156 16806421730368497709 138480 1 18121769544241058086 13878862 14 18192973956026991901 14178342 30 18120091933819448022 14739800 52 17560499794625884104 14790565 3 18191030199747044236 14955137 171 18123193407435807246 15081414 286 18268990878503860646 151778 21 18411138034627192776 15475509 35 16878506709276148523 15475509 8 17772207323023505278 15475509 84 17981609268861533384 1601671 61 18268714918011944102 16126227 98 17975985585436088700 18785283 64 18334014986689363634 19591789 44 18191860348199706414 20157964 124 18339919300302467837 20715895 44 17624138201146134289 20739085 24 18260553303344329300 21033648 29 17168699710190410493 21065199 12 18260836973349768209 21503847 285 18201446826372452494 21756936 100 18059012929077976516 21859007 373 17242165744448696197 21864079 5 18343865511304508677 23845131 108 18261953058971983763 25147074 1 18131055053176389775 2748010 2 17833806310649401326 283562 15 17762608890812470886 3178227 256 18334300851528839584 335352 9 18410001166291579428 350125 39 18336828598569757076 38570 142 18198646456483342476 392239 28 17980777244334960403 4409770 3 11568442275242555799 444735 79 17899151674120971139 469060 322 17975698604310265539 474 4 18411412938340844257 49207404 50 18187654630002402947 5048184 11 18341610468527011033 5081480 168 17056987081680207925 5104073 3 18335428928846834675 57724786 102 18058180427494088201 58807428 26 18263349460424319168 633830 44 18272653480146898716 7226269 152 17846217808478850168 79837 15 17974846478213972434 > 497.77 9.71 3.97 1.16 8.25 0.86 0.1 -5.92 4.29 -4.25 0.21 1.2 0.01 -0.8 > 1141.882 > 257.7 > 2 5 10 $$$$