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32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 4.4578 -1.3306 0.9785 -2.5783 0.7482 0.2997 3.1445 -3.58 3.2368 -3.9519 -3.0094 5.7375 4.6777 4.2572 -1.6519 -1.0242 -1.2664 -0.4136 -0.2819 0.7784 -1.0226 2.1084 -2.5657 2.083 -1.1495 -2.4773 3.3471 -2.7414 -2.8434 -3.9667 -0.4356 -0.4551 -0.3832 0.7017 -1.7146 2.3092 -3.4355 1.9797 -0.3256 -2.4986 -1.6505 4.2319 3.4516 -1.9257 -2.7876 -0.117 -1.0471 0.8213 0.9271 2.9993 -4.3073 -4.043 -4.0855 -4.9003 -3.7492 6.6039 5.3316 1.8079 -0.3666 -0.5966 2.7596 -4.6642 1.6441 -3.4983 3.4441 0.7681 1.0153 -2.4612 0.9897 1.7995 3.1628 -3.1827 4.2177 0.9835 -2.5833 -1.1545 -3.4464 1.8816 -2.7371 1.3655 -1.314 3.3564 3.6139 -0.5333 0.5999 -3.0666 -3.8046 1.1344 -2.5447 -1.1476 -3.7257 1.6198 -2.7197 1.1452 -1.3254 3.6011 4.6478 -3.6622 -1.031 -0.4479 0.8228 -0.4797 4.066 5.1953 -4.4414 1.8539 -3.4821 3.9928 0.5181 -3.4428 -3.636 -4.8762 1.4459 2.4163 0.3738 -0.3507 -0.1562 1.1477 -0.6493 -1.6016 0.4486 -0.8838 0.5994 2.736 -1.6215 0.9291 -1.2283 0.9869 0.1261 -1.8947 0.1027 -0.3269 0.2116 0.0979 -1.1153 -0.1663 0.8222 0.3974 -0.7184 0.0044 0.0524 2.1308 -0.5658 0.1117 0.808 -1.4242 1.3057 1.156 -1.9251 -1.2444 0.1892 1.491 -0.0346 0.3686 1.0222 0.4603 -1.0344 2.8266 1.9597 -2.3338 -1.6077 -1.5931 -0.8888 1.41 -0.5446 3.5666 1.1371 -0.432 0.1249 0.9868 -1.6208 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04367ED100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 33.4087 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 116.888 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18339346578359769326 10165383 225 18270418126063975464 10366900 7 17468769485177600957 10670039 82 18265342883991511940 10871710 139 18266468778664078366 10930396 42 17333606920565804952 1100329 8 17473262553376720194 11115154 58 17558531755587606991 11582403 64 16376316773623250901 12788726 201 18191009304593408106 13004483 165 18048863384781729864 13140716 1 18410859815415781234 1361 2 18192700160414889541 13911987 19 17974282433007097462 140371 6 17906746047862141766 14955137 171 17760088810172365842 151778 21 18267594511568778768 19930381 70 17474660659810441557 20600515 1 17766004182739655046 22113638 7 17762896975944024542 23558518 356 18261950761037957610 23559900 14 17465399520614266357 283562 15 18267574878888114090 350125 39 18411980261172846898 469060 322 18264210381812288339 5252454 2 18342751688925090360 5309563 4 16826988868697245813 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 534.97 8.11 6.93 1.51 9.48 1.48 -0.45 -2.79 -2.41 -3.81 1.93 -1.32 -1.2 -0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1075.723 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 313.7 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 59 76 28 58 45 65 21 41 66 29 47 67 53 70 74 23 71 79 61 68 55 62 44 4 51 48 64 26 75 39 56 6 38 73 57 35 11 81 69 72 78 27 60 32 46 31 9 18 17 63 37 34 49 16 33 80 5 54 43 50 77 20 40 12 15 24 8 36 30 3 25 52 2 13 7 10 19 42 22 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 1.51 10 -0.68 11 -0.57 12 -0.77 13 -0.77 14 -0.7 15 -0.73 16 -0.99 17 0.28 18 0.3 19 0.56 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.28 24 0.28 25 0.27 26 0.56 27 0.28 28 0.28 29 0.57 3 -0.56 30 0.06 4 -0.56 41 0.37 46 0.36 47 0.36 48 0.4 49 0.4 5 -0.68 50 0.4 51 0.4 52 0.4 56 0.5 57 0.5 6 -0.68 7 -0.68 8 -0.68 9 -0.55 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 23 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 donor 1 16 cation 1 16 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 4 1 12 13 14 anion 6 3 18 19 20 22 24 rings 6 4 17 21 23 25 26 rings 30 10 9 1 0 0 0 0 1 2