17370797 -OEChem-03292408323D 44 45 0 0 0 0 0 0 0999 V2000 0.0065 -0.4779 -0.5936 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 3.9660 -1.6405 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4854 3.0228 0.6566 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5003 -3.2963 1.3080 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8347 -0.6023 -0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2968 1.6323 0.4532 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3224 2.1128 -0.8844 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4530 -3.6831 -0.7655 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 1.5959 -0.4221 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3122 -0.6386 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1219 0.7361 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2312 -1.4102 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9027 0.9629 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5322 -1.1765 1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0278 -2.8493 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0679 1.7941 0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0235 2.4936 -0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3823 1.7807 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1105 -3.2204 -1.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2704 -5.1250 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0216 0.5545 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7880 0.3322 1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0916 -1.0501 1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4891 -1.5740 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3688 4.1197 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7954 -0.5847 2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4011 -2.2104 1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3768 -1.1591 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9761 2.8668 -1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5964 2.6566 0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7637 1.9610 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5790 0.7686 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0851 -3.7119 -2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2649 -2.1419 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4922 -3.5069 -2.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6798 -5.4682 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7557 -5.4072 0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2531 -5.6052 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0910 1.0721 2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.5964 2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4338 -2.5656 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0276 4.2841 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9516 3.9282 1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7616 5.0155 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 17 2 0 0 0 0 3 16 1 0 0 0 0 3 25 1 0 0 0 0 4 15 2 0 0 0 0 5 21 1 0 0 0 0 5 24 1 0 0 0 0 6 16 2 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 29 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 18 21 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 17370797 > 1 > 1 122 32 125 82 17 29 66 83 135 68 75 8 65 153 124 98 159 138 128 23 11 136 147 14 143 54 61 80 104 118 85 96 71 52 112 165 44 58 97 33 137 60 164 25 116 89 73 70 34 110 158 64 78 160 31 63 140 51 49 4 84 121 67 21 72 27 127 134 57 161 10 91 36 42 107 90 76 120 50 100 69 129 87 59 20 55 142 86 81 108 45 38 6 5 155 166 106 105 119 132 47 93 168 169 141 151 48 13 3 94 101 92 7 139 163 46 113 109 126 154 41 157 16 26 162 24 145 117 146 131 12 40 18 30 156 170 102 133 111 22 150 148 88 144 2 15 62 37 123 9 167 77 79 149 99 103 53 35 130 95 28 74 19 39 43 152 115 114 56 > 30 1 -0.08 10 -0.18 11 -0.09 12 -0.05 13 0.1 14 0.18 15 0.71 16 0.81 17 0.5 18 0.48 19 0.3 2 -0.38 20 0.3 21 -0.04 22 -0.15 23 -0.15 24 -0.01 25 0.28 29 0.37 3 -0.43 32 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.28 6 -0.57 7 -0.49 8 -0.66 9 -0.73 > 9 > 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 donor 5 1 10 11 12 13 rings 5 5 21 22 23 24 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 01090EAD00000001 > 64.545 > 40.634 > 11552529 35 18340760563677545328 11582403 64 14112236635027358811 11720765 8 17266345409286046911 12553582 1 17330287571595622166 12788726 201 18193850450812491691 13004483 165 17983285221119532399 13140716 1 18049450532211911075 13402501 40 18054516799111248014 15403338 16 16590824907685044731 15420108 30 18053654777372562485 15484559 13 15509643200213423228 16110190 28 18335698313780769880 17818456 19 18339367460601032005 1813 80 16878231879099381172 19026451 147 17544175534884183098 19141452 34 18411131433758317944 20028762 73 18342740702688754607 21033648 29 18129933486490940832 21421861 104 17974869559114668770 23558518 356 18118682360060195930 23559900 14 17978778344505467536 23598288 3 17983306107550293829 23728640 28 18411701001902934235 238918 7 17906443330172091236 4017518 198 18128816344360252150 463206 1 17040913738254749958 5171179 24 16897926064660961685 532947 4 17908144274454272463 5385378 56 17765161570655715041 58807428 26 18192718838620614944 7097593 13 18262805201952922220 79837 15 18340776953140722603 9981440 41 18268713810205430617 > 483.77 8.5 6.31 1.39 10.47 1.65 0.25 0.01 -3.49 -5.54 1.6 0.05 0.11 -2.75 > 989.411 > 284.4 > 2 5 10 $$$$