44142732 -OEChem-04252408303D 83 87 0 0 0 0 0 0 0999 V2000 6.4139 3.4129 -1.7485 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9482 -1.2943 0.9131 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6684 2.3258 -1.0075 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 -4.0775 -0.3846 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4662 1.3852 -0.6157 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3025 1.3596 0.3564 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6506 -3.0112 -0.5346 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1232 -2.4000 1.2312 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1202 3.4786 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9309 3.9641 1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9139 4.7291 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1240 5.4678 1.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9255 5.8754 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6368 2.7651 -0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0213 -1.0891 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7229 0.5880 0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0369 0.6112 -1.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4955 -0.2416 0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7959 -0.2172 -1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3450 2.2896 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6534 2.3320 -1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9753 3.7341 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4336 3.6286 -1.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7836 4.5936 -0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7477 -1.7945 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6661 0.3101 1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0138 1.4521 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0142 0.4625 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 -3.9526 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8847 -0.7087 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1847 0.6838 1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 -3.6990 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 -5.1341 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 -4.6269 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9261 -1.6584 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2261 -0.2660 1.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0968 -1.4371 0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6234 -6.0622 -1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -4.3570 1.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5198 -5.8086 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8576 -3.6132 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8103 2.8613 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8978 3.4672 2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9741 3.7617 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3573 4.7041 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7369 4.8693 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6984 5.6722 2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1726 6.0025 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2732 5.9476 -0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4263 6.8385 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8044 -1.8276 -0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9850 1.1876 1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5765 -0.0647 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8707 -0.0414 -2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8314 1.2686 -2.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7274 -0.8849 1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7003 0.4428 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9446 0.4558 -1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5354 -0.8396 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2608 2.0258 0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2402 1.4648 -1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7647 2.3715 -2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9112 3.9607 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2253 3.9738 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4821 3.4668 -1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4169 4.0111 -2.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1203 5.2919 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5410 5.1890 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9908 0.7845 2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8557 -0.3802 1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4970 -0.2645 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4107 -3.2734 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5267 -0.8901 -1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2773 1.5928 1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3832 -2.8015 0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5161 -5.3441 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8866 -2.5386 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5862 -0.0810 2.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6738 -6.9819 -1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1467 -5.3023 1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3993 -3.8284 2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 -6.5392 -0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5631 -2.1525 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 25 2 0 0 0 0 3 27 2 0 0 0 0 4 41 2 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 20 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 25 1 0 0 0 0 7 29 1 0 0 0 0 7 72 1 0 0 0 0 8 37 1 0 0 0 0 8 41 1 0 0 0 0 8 83 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 42 1 0 0 0 0 10 12 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 0 0 0 0 15 51 1 0 0 0 0 16 18 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 19 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 60 1 0 0 0 0 21 23 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 24 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 24 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 28 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 2 0 0 0 0 30 35 1 0 0 0 0 30 73 1 0 0 0 0 31 36 2 0 0 0 0 31 74 1 0 0 0 0 32 34 2 0 0 0 0 32 75 1 0 0 0 0 33 38 1 0 0 0 0 33 76 1 0 0 0 0 34 39 1 0 0 0 0 34 40 1 0 0 0 0 35 37 2 0 0 0 0 35 77 1 0 0 0 0 36 37 1 0 0 0 0 36 78 1 0 0 0 0 38 40 2 0 0 0 0 38 79 1 0 0 0 0 39 41 1 0 0 0 0 39 80 1 0 0 0 0 39 81 1 0 0 0 0 40 82 1 0 0 0 0 M END > 44142732 > 1.6 > 1 28 16 92 81 100 9 101 59 82 88 23 114 102 34 52 48 7 71 123 80 56 131 125 105 129 127 90 77 85 2 108 107 30 69 24 49 38 41 119 15 124 13 55 17 89 22 93 95 54 99 97 20 76 84 10 19 53 62 4 111 106 43 61 50 118 27 75 66 128 40 14 39 115 110 87 96 74 132 58 21 68 109 79 103 12 73 46 104 126 26 29 70 122 33 36 37 112 116 67 3 91 25 94 64 120 72 44 130 8 57 78 6 65 117 86 51 5 11 121 42 98 83 32 47 18 113 45 35 31 63 60 > 41 1 -0.57 14 0.57 15 0.06 16 0.3 17 0.3 2 -0.57 20 0.3 25 0.57 26 0.3 27 0.54 28 0.09 29 0.12 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.14 35 -0.15 36 -0.15 37 0.12 38 -0.15 39 0.2 4 -0.57 40 -0.15 41 0.57 5 -0.66 6 -0.66 7 -0.55 72 0.37 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.55 82 0.15 83 0.37 9 0.06 > 15.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 donor 5 20 21 22 23 24 rings 5 9 10 11 12 13 rings 6 28 30 31 35 36 37 rings 6 29 32 33 34 38 40 rings 6 5 15 16 17 18 19 rings > 41 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 02A1908C00000001 > 118.4863 > 55.825 > 10864689 126 18339653343031768748 11297010 23 18128542570286803286 11386260 185 17910116811005492815 11421887 103 18269552921750093912 11828042 107 18270386291882759984 12124843 1 17917713525882472726 12539747 72 18043529624153646154 15131766 46 18409722938321142271 15198563 99 17624689446501927655 16758388 162 18261384504661163642 19053607 189 18340758312893377170 19309040 13 18343300362043989943 21772523 7 17823680994759979853 23191077 185 18195240243113948114 23569914 2 16735763699559994031 3418910 222 16608863981873898162 3525247 18 18339078301939235788 3918712 181 18411698794458919472 5265222 85 18339644567759442499 59521099 67 17833266420165343642 6036956 94 18342464720579784665 636783 97 18271816683533222977 6441014 3 9150910368304946454 > 800.36 31.32 11.23 1.49 35.93 3.59 -0.14 -65.53 -5.64 -13.66 -0.65 -0.04 -0.45 5 > 1704.977 > 443.6 > 2 5 10 $$$$