44386404 -OEChem-05092406113D 52 56 0 1 0 0 0 0 0999 V2000 3.8669 1.4094 0.4259 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6994 -2.0871 0.1798 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2504 -0.1784 1.4142 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7834 3.4423 -1.2710 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -0.2015 -0.1212 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 0.0890 -1.4589 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3195 -2.0649 1.2176 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1155 -1.6658 -1.2312 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9231 -2.7481 0.5389 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7920 1.1579 -0.9634 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5860 -0.7435 -0.2445 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4835 0.0198 0.4822 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8112 0.0866 0.0827 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2575 1.5051 0.0441 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3294 2.1367 -1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2007 -1.1445 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5645 0.5146 -1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1173 -0.9475 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9736 -1.7939 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2661 -2.5094 -1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1855 -2.0089 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6594 -0.5923 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2036 -2.8231 1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1535 0.5761 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8812 1.6600 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6656 -0.2023 -1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1434 0.8162 1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6482 2.9773 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8992 2.1288 1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6412 3.1912 1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4063 -0.7389 -1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3882 -0.2716 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6529 -0.0963 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7386 2.1628 0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7440 1.5712 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3661 2.2069 -1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4874 -2.4623 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0121 0.4002 1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 1.3287 -1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8428 3.8251 -2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9819 -3.5533 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8115 -2.5001 -2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0618 -2.6669 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6821 -2.0841 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1207 -0.9260 -1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2092 -3.5981 2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3030 -0.7690 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4572 1.7138 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5554 0.0012 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2253 3.8051 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1211 2.3198 2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4348 4.2027 1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 37 1 0 0 0 0 3 13 1 0 0 0 0 3 38 1 0 0 0 0 4 15 1 0 0 0 0 4 40 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 17 2 0 0 0 0 6 18 1 0 0 0 0 7 16 2 0 0 0 0 7 23 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 45 1 0 0 0 0 9 19 1 0 0 0 0 9 23 2 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 26 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 28 2 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 44386404 > 1.4 > 1 63 57 18 16 123 101 109 38 23 58 52 124 27 6 118 84 91 76 24 15 71 121 93 103 61 26 113 73 10 97 62 8 117 88 104 115 48 33 4 85 98 126 25 96 64 20 45 75 95 89 114 125 102 46 92 9 56 47 127 7 81 43 69 112 100 17 111 22 3 122 116 120 108 41 60 90 14 86 74 31 79 19 55 44 110 13 87 105 54 35 5 30 80 37 68 32 42 82 29 11 34 99 119 28 12 77 107 40 67 39 94 21 50 106 65 72 78 36 83 2 59 49 66 51 70 53 > 41 1 -0.56 10 0.03 11 0.28 12 0.54 13 0.28 14 0.28 15 0.28 16 0.11 17 0.04 18 0.23 19 0.41 2 -0.68 20 0.37 21 0.18 22 -0.18 23 0.47 25 -0.15 26 -0.3 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 37 0.4 38 0.4 39 0.15 4 -0.68 40 0.4 45 0.4 46 0.15 47 0.15 48 0.27 49 0.15 5 0.05 50 0.15 51 0.15 52 0.15 6 -0.57 7 -0.57 8 -0.87 9 -0.62 > 7 > 19 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 cation 1 8 donor 3 5 6 17 cation 3 5 7 16 cation 3 7 9 23 cation 5 1 11 12 13 14 rings 5 10 22 24 25 26 rings 5 5 6 16 17 18 rings 6 24 25 27 28 29 30 rings 6 7 9 16 18 19 23 rings > 30 > 0 > 4 > 0 > 0 > 0 > 1 > 3 > 02A5486400000001 > 66.0516 > 97.137 > 100830 39 18272087188930635632 10670039 82 18272926103296056891 12107183 9 18124313796857268578 12422481 6 16950563259636906326 12596602 18 17895473738584128795 12655364 131 17896581913214462250 13782708 43 15769489932564505031 14251764 75 17698739012681317305 14739800 52 18200290174552765794 14790565 3 18334295379128522558 15064981 113 17917994949430469852 15183329 4 18202004309302322782 16112460 7 18114461258123695644 20511986 3 18189603965693125417 20739085 24 17822573785538120526 23569943 247 17169804740577343002 2838139 119 18131063835725230560 3493558 16 18341902921498211132 397830 11 12973896961085954054 4197921 191 18410295838811526220 445580 37 18342747342518309564 44802255 64 17345480473719862740 5104073 3 17459742817384480490 550186 7 17988371463214534527 6299153 45 18337666391875452538 6328613 192 18261962933470685620 7808743 9 18272650117656789587 7970288 3 9511159847283016197 9981440 41 18410860928471460363 > 564.02 15.49 3.66 1.41 9.58 1 0.1 8.54 -1.33 -1.78 0.43 -0.13 0.28 -2.72 > 1244.156 > 300.3 > 2 5 10 $$$$