60185703 -OEChem-03292407053D 88 93 0 1 0 0 0 0 0999 V2000 0.9935 -0.2661 -1.2332 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6842 1.1628 2.2951 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3360 3.5092 3.3721 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5572 0.2466 2.2404 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 2.5547 -0.6838 N 0 0 2 0 0 0 0 0 0 0 0 0 3.5152 -2.0657 1.3181 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4364 0.0821 0.6866 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2810 0.7507 -0.5197 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5485 -0.6426 1.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7088 1.4944 -1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0593 1.2180 3.2100 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5038 -0.9301 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4067 -0.7361 0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9194 0.2903 1.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9022 -0.6099 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8022 0.1611 -2.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9614 0.6584 -1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 -1.9070 -0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 1.0388 -1.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0319 -2.7977 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 2.6414 2.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7772 1.0359 4.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6503 2.9065 -1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5204 3.7390 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1842 -2.6179 2.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0407 1.5156 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8361 -2.4103 -1.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1039 2.2844 -2.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2918 -4.1694 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7248 1.8949 -1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1444 2.7477 -1.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1001 -3.7799 -2.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1758 3.1324 -2.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8308 -4.6446 -1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3588 1.2225 -2.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0859 1.6296 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3540 0.2849 -1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0809 0.6919 0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7149 0.0196 -0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7477 -0.9524 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0803 -0.5494 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4108 -2.2924 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0762 -1.4863 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4066 -3.2293 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7392 -2.8263 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9486 0.8605 1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0285 1.4463 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 -1.1065 2.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0194 -1.4611 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4014 0.7668 -1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2057 1.9246 -2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 1.0227 3.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 -1.7552 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2802 -0.4884 -0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0046 -1.3627 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1801 0.6152 -3.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2044 -0.7461 -2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 3.0299 2.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9844 2.7002 1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8334 1.3171 4.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7200 -0.0065 4.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3040 1.6536 5.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5261 3.0544 -2.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0190 3.8648 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4107 4.2412 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9534 4.4559 0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4857 3.5157 -0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9593 -3.3330 2.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1497 -1.8288 3.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2153 -3.1168 2.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8094 1.2316 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0518 -1.7486 -2.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3621 2.6058 -3.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0836 -4.8510 0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9807 3.4054 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5200 -4.1716 -2.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2546 4.0915 -2.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0429 -5.7054 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4561 4.3985 2.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0867 1.4180 -3.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6037 2.1483 1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8379 -0.2306 -2.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3504 0.4973 1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3603 0.4912 -0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3767 -2.6233 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1139 -1.1726 0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1444 -4.2727 0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5146 -3.5558 0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 14 2 0 0 0 0 3 21 1 0 0 0 0 3 79 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 46 1 0 0 0 0 8 10 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 19 1 0 0 0 0 17 26 2 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 30 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 31 1 0 0 0 0 26 71 1 0 0 0 0 27 32 1 0 0 0 0 27 72 1 0 0 0 0 28 33 1 0 0 0 0 28 73 1 0 0 0 0 29 34 1 0 0 0 0 29 74 1 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 31 33 2 0 0 0 0 31 75 1 0 0 0 0 32 34 2 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 35 37 1 0 0 0 0 35 80 1 0 0 0 0 36 38 2 0 0 0 0 36 81 1 0 0 0 0 37 39 2 0 0 0 0 37 82 1 0 0 0 0 38 39 1 0 0 0 0 38 83 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 41 84 1 0 0 0 0 42 44 2 0 0 0 0 42 85 1 0 0 0 0 43 45 2 0 0 0 0 43 86 1 0 0 0 0 44 45 1 0 0 0 0 44 87 1 0 0 0 0 45 88 1 0 0 0 0 M END > 60185703 > 1 > 1 24 54 48 42 21 12 53 39 44 14 23 45 13 60 38 27 50 20 35 4 52 34 55 7 8 30 33 41 28 15 56 49 40 26 3 25 9 58 29 10 57 37 47 2 43 18 61 31 5 19 51 11 32 6 17 16 59 46 36 22 > 57 1 -0.56 10 0.27 11 0.3 13 -0.24 14 0.71 15 -0.05 16 0.42 17 0.05 19 -0.14 2 -0.57 20 -0.15 21 0.28 23 0.41 24 0.27 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.66 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.15 5 -0.81 6 0.05 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.4 8 0.28 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 9 0.3 > 8.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 cation 1 6 cation 5 6 13 15 18 20 rings 6 17 19 26 28 31 33 rings 6 18 20 27 29 32 34 rings 6 30 35 36 37 38 39 rings 6 40 41 42 43 44 45 rings > 45 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03965C6700000001 > 145.9786 > 55.913 > 11443803 9 17823699866624913172 11607047 403 18042110111555708056 117089 54 18338804412143354055 12166972 35 18198909102544642318 12342043 65 18271516516820824737 12633046 712 18201149954386826781 13383661 66 17913780414146173654 1361 4 18335988657591244511 13692114 37 18114746061916039876 13782708 43 18201432533317799855 14040221 304 11675148342079597723 15001296 14 17531528788884675627 16067689 302 17970080040243271051 19303781 99 18266162942818449718 20587220 46 18341055219465866799 20775438 99 17895202125053101730 22149856 69 18411424999474253049 57527358 35 18265057933817073188 9831232 110 18335981948572870215 > 893.53 19.48 5.08 3.36 50.85 2.68 3.66 17.82 -6.11 -5.09 -1.33 -4.72 -1.99 1.11 > 1948.517 > 486.7 > 2 5 10 $$$$