70311771 -OEChem-04232423123D 61 63 0 1 0 0 0 0 0999 V2000 1.9795 -1.3836 -1.7030 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8351 0.0815 -1.3024 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 3.2043 -0.1111 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9972 -1.0351 1.6561 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6831 0.1550 -0.2062 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9195 1.6689 0.1275 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6152 1.3425 0.8934 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2714 -0.7054 0.2856 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0434 -1.2801 1.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0804 0.3758 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 -1.7105 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8349 -2.5233 1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0138 1.9728 1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6041 -2.8895 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6272 -3.2492 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6433 2.8105 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6210 2.2642 0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -1.8103 -1.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1399 3.3962 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4225 1.9522 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 1.4877 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3367 -1.4333 -2.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2405 0.4399 1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6202 2.0847 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5531 -0.0109 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3992 0.5861 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 1.6339 -0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3090 -2.2795 1.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0577 -0.3389 -1.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2743 -3.4056 1.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1228 -1.4008 -1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3144 -0.3403 0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 -1.5293 2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7289 -0.5310 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5882 -2.8383 1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4003 2.8482 1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9968 1.1656 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 -3.6026 -1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 -4.1466 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9323 3.5464 -0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3014 2.5001 -1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2513 3.2577 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6998 -2.8990 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4628 -1.3365 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5553 4.3462 -0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5884 -0.0235 1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3436 -0.3506 -2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1192 -1.9006 -3.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3326 -1.7458 -1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2869 2.8987 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5822 2.1125 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9017 -2.4152 0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4827 -2.2944 2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4506 0.4902 -2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 -0.7744 -2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6980 -3.2914 2.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1136 -3.3926 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7752 -4.3765 1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4433 -1.7934 -2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9946 -0.9923 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7464 -2.2288 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 10 2 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 25 1 0 0 0 0 4 28 1 0 0 0 0 5 26 1 0 0 0 0 5 29 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 20 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 32 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 11 14 2 0 0 0 0 12 15 2 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 27 2 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 31 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > 70311771 > 1 > 7 60 14 107 97 140 31 36 135 122 87 131 91 130 41 16 21 117 98 116 100 48 103 29 59 46 121 76 52 118 141 109 40 37 113 137 44 73 101 127 9 96 105 133 84 68 134 28 57 19 69 6 34 99 20 50 64 67 128 3 24 95 58 94 90 13 39 86 22 138 42 79 45 65 54 123 108 10 49 35 27 136 53 62 112 33 129 30 72 38 82 18 17 4 81 75 51 114 85 26 11 89 110 55 125 111 1 77 32 124 15 47 104 23 83 142 25 43 115 102 2 74 63 139 70 106 126 5 66 12 119 88 92 93 61 120 80 56 71 132 8 78 > 35 1 -0.36 10 0.57 11 -0.06 12 -0.29 13 0.48 14 -0.15 15 -0.15 16 0.3 17 0.05 18 0.28 19 -0.01 2 -0.57 20 0.43 21 0.05 23 -0.15 24 -0.15 25 0.08 26 0.08 27 -0.15 28 0.28 29 0.28 3 -0.28 35 0.15 38 0.15 39 0.15 4 -0.36 45 0.15 46 0.15 5 -0.36 50 0.15 51 0.15 6 -0.66 7 -0.57 8 0.2 9 0.14 > 11.4 > 7 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 5 3 7 17 19 20 rings 6 21 23 24 25 26 27 rings 6 8 9 11 12 14 15 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0430DF5B00000007 > 77.5694 > 35.528 > 11828532 37 18041003977252093579 11963148 33 18195515120566880287 12645989 146 18128820733379400838 1361 2 18271520987686711367 14004853 49 17620191374428297225 14117953 113 17771341968148001965 14910302 57 17894903010450429693 15119646 104 17989203759974452765 15183329 4 12685093645056052807 15392192 29 18052838965430407666 20721686 56 18413388718366773846 21033650 10 16588872239559480228 23559900 14 18186525392705498056 23572383 38 18408598175778578475 25222932 49 18267876162333115422 4015057 19 18411694392528475393 463206 1 17987506178060560735 5309563 4 18272090470069638100 6287921 2 16485586316374219831 > 598.66 14.03 4.36 1.73 12.7 0.05 -0.13 7.17 -1.68 -3.2 0.74 0.92 1.24 1.23 > 1259.811 > 336.4 > 2 5 10 $$$$