24557892 -OEChem-05042401473D 45 47 0 0 0 0 0 0 0999 V2000 4.3826 1.3704 -0.1234 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2633 -0.2609 0.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1415 -2.1415 1.0596 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1821 3.9157 0.1157 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 1.2720 -0.8113 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7746 -1.4666 0.4491 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5616 1.5261 -1.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8741 1.9649 0.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3904 -0.2459 -0.0576 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3101 -3.0244 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9843 -2.6206 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4770 -2.1561 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8022 -1.1344 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2607 -0.6701 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8544 -0.2625 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5853 -0.4309 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7588 0.9360 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3054 -1.0403 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 3.3620 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 -0.7594 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8619 4.1694 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0898 0.2153 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5423 0.4379 -0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8266 -0.2506 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1312 0.1167 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9322 -0.9417 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0601 -1.8804 0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2224 -2.9216 -1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5154 -4.0807 -0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1583 -3.1049 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9714 -2.9874 1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5815 -2.2807 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4152 -2.4969 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9804 -0.0648 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4506 -0.5039 -1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9183 1.6765 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2356 -0.8963 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1775 -1.7144 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4472 3.9102 1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1227 3.9570 -0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0996 5.2364 0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5073 -1.1457 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4681 1.0316 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0103 -1.0117 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1880 -2.8438 1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 22 2 0 0 0 0 6 24 1 0 0 0 0 6 27 1 0 0 0 0 7 23 2 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 8 36 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 24557892 > 1.2 > 1 124 46 87 48 127 20 108 82 119 34 74 132 49 147 60 37 128 57 79 158 116 113 117 14 133 23 86 141 73 38 54 33 31 72 97 44 11 28 114 39 51 52 142 134 58 36 83 148 2 156 75 63 121 157 53 13 106 25 42 112 104 15 59 139 84 96 40 130 129 64 70 69 41 50 145 55 5 81 115 110 3 65 131 21 138 43 67 6 71 90 94 92 19 91 62 4 122 29 151 9 143 111 27 89 99 93 109 153 100 120 150 68 47 98 17 78 45 10 101 76 77 24 125 32 30 16 7 22 149 137 35 146 26 103 56 154 12 118 152 155 140 102 80 126 8 61 123 144 95 105 135 66 18 88 136 107 85 > 30 1 -0.08 11 0.18 13 -0.18 14 0.18 15 -0.14 16 -0.09 17 0.1 18 0.81 19 0.57 2 -0.43 20 0.34 21 0.06 22 0.57 23 0.71 24 0.05 25 -0.15 26 -0.15 27 -0.01 3 -0.57 36 0.37 4 -0.57 42 0.37 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.28 7 -0.57 8 -0.49 9 -0.49 > 9.8 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 1 13 15 16 17 rings 5 6 24 25 26 27 rings 6 10 11 12 13 14 15 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 0176B94400000001 > 46.0439 > 50.809 > 10299344 5 18202284702290295991 10366900 7 17603868875495210665 10411042 1 18267867190847657514 11045977 3 18187648046255492035 11524674 6 17132112451448709495 12166972 35 18260553315875822949 12516196 113 18412542077207039398 12616971 3 17917423268219985333 12730499 353 18336266842005132586 13533116 47 18341050817425179089 13673619 4 18260268525416189069 13685833 64 18411982438146012598 13782708 43 17967529043394340963 13835254 42 18059574634113823168 13989917 61 18338800146976986995 14170010 4 18342173393174664080 14933364 13 18407760326965609255 15021287 119 18202276996770340103 15419008 47 18040429980510775309 15475509 35 14404636342581611356 15629462 23 18194412099485788187 17844677 252 18413112749701550057 18608769 82 18260546770482488711 18681886 176 18341606010245658083 20465049 17 18333731312526153226 21049683 271 18408047316765127164 21267235 1 18341615884849926110 21682296 61 18409733963417346469 221357 26 18408321060357170748 23559900 14 18409162251683201273 24771750 20 18118694442357744220 249057 3 18272087222931872926 3004659 81 18187365398789548094 3178227 256 18413394237088779371 4073 2 18041283282948410211 46194498 28 17967811674023365852 4625314 4 18411979205285969591 465052 167 18201440246936573934 484989 97 18188501275267545123 53794403 172 17970632015431820045 9962374 69 18271514395023123831 > 514.32 20.24 3.89 0.78 34.49 4.13 0.01 -13.18 2 -5.8 -0.51 0.15 -0.04 1.4 > 1085.589 > 289 > 2 5 10 $$$$