1047727 -OEChem-04242417243D 60 63 0 0 0 0 0 0 0999 V2000 -3.9326 -0.9565 -1.0751 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5545 2.4266 1.6016 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3233 0.9256 -1.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1143 0.3037 0.8378 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 -3.3559 -0.3843 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5709 -3.6453 1.5360 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1662 0.4539 1.4177 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8692 0.8386 0.5680 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 0.4351 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2804 -0.0780 2.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 -0.3108 1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7604 1.2622 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5502 0.7416 1.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2313 0.2491 0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1183 -0.5821 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1836 0.0056 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4347 1.6340 0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4230 1.3944 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5146 2.2146 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2375 -1.9792 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1806 0.6593 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3520 -2.1516 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5128 1.9488 -1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7309 3.6012 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3973 -3.0419 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0111 -3.3347 -1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7010 3.3291 -1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8145 4.1514 -0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6414 0.7675 -1.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5269 -4.4090 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6146 1.1007 -3.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5963 -4.5981 -1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6708 -0.5972 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7100 0.8541 -0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0296 -0.0388 3.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4727 -1.1286 1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1248 -1.3593 1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.2782 2.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5770 2.3229 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0268 1.1790 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 0.2981 2.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 1.7651 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2109 1.3203 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0639 4.2782 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4736 -3.6751 -2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0440 -3.1157 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0336 -4.1569 -0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 1.9056 2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5395 3.7664 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9667 5.2273 -0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9704 -0.2681 -1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3305 1.4427 -1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 -5.3350 0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9911 -4.1417 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2692 2.1279 -3.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9151 0.4460 -3.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6078 0.9901 -3.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1641 -3.6726 -1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1449 -4.8456 -1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -5.3970 -0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 22 1 0 0 0 0 2 17 1 0 0 0 0 2 48 1 0 0 0 0 3 21 1 0 0 0 0 3 29 1 0 0 0 0 4 21 2 0 0 0 0 5 25 1 0 0 0 0 5 30 1 0 0 0 0 6 25 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 24 2 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 43 1 0 0 0 0 24 28 1 0 0 0 0 24 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 31 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 32 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 1047727 > 1 > 1 24 27 22 15 29 28 26 8 7 2 12 14 13 18 17 9 25 5 11 23 6 16 19 20 21 3 4 10 > 32 1 -0.28 10 0.27 11 0.41 12 0.3 13 0.3 14 -0.14 16 0.14 17 0.08 2 -0.53 20 -0.09 21 0.78 22 -0.04 23 -0.15 24 -0.15 25 0.81 26 0.18 27 -0.15 28 -0.15 29 0.28 3 -0.43 30 0.28 4 -0.57 43 0.15 44 0.15 48 0.45 49 0.15 5 -0.43 50 0.15 6 -0.57 7 -0.81 8 -0.66 9 0.27 > 9.2 > 9 1 1 acceptor 1 2 donor 1 4 acceptor 1 6 acceptor 1 7 cation 5 1 15 16 20 22 rings 6 14 15 16 17 18 19 rings 6 18 19 23 24 27 28 rings 6 7 8 9 10 12 13 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000FFCAF00000001 > 74.4836 > 45.794 > 107951 10 18340487777192613735 11049842 53 18193540191492894002 11513181 2 17904756678945316796 12788726 201 18190163750092275539 13140716 1 18126260152104015985 13383661 66 16197024124050530007 14114211 68 18268149752077087073 14251757 5 18337676446219461330 15064981 113 18337384921404608788 15163728 17 18262803951742522517 15439362 3 17979066081370591528 15463212 79 18260818272656174585 15927050 60 18270669863066761047 15950262 2 16372405849735352213 167882 2 18050283661562404475 20511986 3 17750490984843450696 20642791 178 18192418684973929402 20642791 239 17619357502527989603 20775438 99 16400802253445377087 21033650 10 18408326600918016320 22122407 14 15575256723708404356 22393880 68 18272366477963943900 22956985 138 10157965141200611604 23366157 5 17614549351438426523 23559900 14 17912907410381762946 24771750 20 17907580221053582677 255183 451 17621313967885360311 27425 322 17531812329175965299 3298306 158 18129931300378927482 3610482 184 17968673674033292028 4015057 19 16630237091473153680 484985 159 16845031068477624863 497634 4 16298677190747008544 5085150 59 18200011964495446402 508706 21 18270131218038109318 5265222 85 18337958986190241228 6034566 193 17603309236661082036 9981440 41 18409163286253796915 > 613.37 12.42 5.72 2 22.08 5.42 0.4 -9.5 8.87 -6.57 1.35 3.16 -0.45 -0.52 > 1325.061 > 339.4 > 2 5 10 $$$$