439637 -OEChem-04252421243D 45 46 0 1 0 0 0 0 0999 V2000 0.0212 1.0273 0.6725 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3915 -0.7085 -0.0709 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9605 0.2475 0.0355 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0067 -1.6412 1.0941 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2764 2.7335 0.7774 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4170 2.3502 -1.5327 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7716 1.2318 1.2241 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9974 -0.9417 -0.6681 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2235 2.2109 -1.1975 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1887 -2.1281 0.6710 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4133 -2.9816 -1.6165 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 0.4883 -0.0308 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8189 -0.4861 0.9019 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2480 0.7071 0.0173 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3897 1.3118 0.8345 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0244 1.6261 -0.4630 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7519 0.8888 0.2844 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8107 -0.6213 0.0531 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1667 -0.9076 0.3118 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5920 -1.0968 -0.7412 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3716 1.0928 -0.9501 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9551 -1.7875 1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5684 -2.6155 -0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7717 -0.0467 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9574 -0.0153 1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2227 1.1461 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 1.0288 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1614 2.3316 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9830 1.4371 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8656 -1.1362 1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0302 -1.4677 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -0.6613 -1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2603 0.5493 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1758 -1.2604 2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4197 -2.7119 1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -3.1084 0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4477 -2.9865 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9163 -2.0895 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3527 3.0050 -0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0318 3.0581 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6210 0.9384 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 -0.4951 -1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8911 1.9232 -1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6546 -1.2994 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6404 -2.6263 -1.1463 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 14 1 0 0 0 0 2 20 1 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 4 13 1 0 0 0 0 4 38 1 0 0 0 0 5 15 1 0 0 0 0 5 39 1 0 0 0 0 6 16 1 0 0 0 0 6 40 1 0 0 0 0 7 17 1 0 0 0 0 7 41 1 0 0 0 0 8 18 1 0 0 0 0 8 42 1 0 0 0 0 9 21 1 0 0 0 0 9 43 1 0 0 0 0 10 22 1 0 0 0 0 10 44 1 0 0 0 0 11 23 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 19 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 21 1 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 22 1 0 0 0 0 19 31 1 0 0 0 0 20 23 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 439637 > 0.8 > 1 172 78 137 184 127 90 131 132 155 139 42 70 93 125 133 3 121 166 154 45 143 95 64 73 44 47 17 2 179 186 146 101 16 141 160 105 140 41 134 67 5 165 30 68 84 99 152 7 82 58 35 51 123 111 54 26 115 106 76 36 25 80 94 109 96 20 117 72 185 92 63 86 169 55 34 187 114 103 97 158 60 71 11 150 149 153 88 181 15 148 138 83 170 65 21 176 49 126 57 48 180 174 175 129 157 43 40 27 110 91 151 178 29 85 38 177 46 10 100 135 163 104 53 119 156 102 32 37 89 18 39 56 168 4 77 162 173 164 171 147 62 6 182 69 107 159 19 33 14 118 122 161 66 52 145 61 50 120 22 9 13 81 130 128 74 31 112 124 23 144 108 116 183 59 28 12 79 167 87 24 8 98 75 136 113 142 > 31 1 -0.56 10 -0.68 11 -0.68 12 0.28 13 0.28 14 0.56 15 0.28 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.56 22 0.28 23 0.28 3 -0.56 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.4 45 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 > 6.4 > 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 14 15 17 18 20 rings 6 3 12 13 16 19 21 rings > 23 > 9 > 1 > 0 > 0 > 0 > 1 > 1 > 0006B55500000001 > 63.5789 > 106.716 > 10165383 225 17768255961348146760 10646746 165 18187362104074767962 12236239 1 15913609475663104705 12403259 226 18408319986536251432 12403259 415 18412828001643164368 12553582 1 17407696012412392806 12596602 18 16343710984061667403 13402501 40 18410296929812477090 13544592 145 18192150400031155837 14251757 17 18338235942945330435 14386348 63 18410014316769315327 15219456 202 18412260640346925304 15375358 24 18410849941306273984 15635459 17 18341335491936065550 15961568 22 17604994904346810668 17357779 13 18189041161958346959 19049666 15 18266459806498521800 19141452 34 18269281325962820851 200 152 17632853096924679353 20645477 70 17917705756281346708 20693207 138 18267032647756410254 21065201 7 18040991830451031640 21285901 2 18261679259344157647 221490 88 18341054025744409926 22182313 1 18335143077235313943 23402539 116 17967802877539517493 23526113 38 18196648488988618938 23557571 272 18187654591463735183 23559900 14 18263641780140743486 2748010 2 18333452045431216019 33824 294 18272374195899186922 495365 180 17987213617372741640 5104073 3 18411978040289270040 59755656 215 18260543425172639027 621550 34 18268430303339994721 7399639 24 18267857470471932393 9709674 26 18338796715292303807 > 408.77 9.67 2.93 1.26 0.91 0.54 -0.15 1.45 0.77 0.28 -0.7 0.23 0.08 3.08 > 836.244 > 230.5 > 2 5 10 $$$$