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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0312F04E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.4697 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.683 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18122340443815278784 10165383 225 18410573964668683885 10369192 42 18333727988595973933 10411042 1 17833548282459114323 105312 117 18411695504682678207 10835480 77 18130783525555368408 10906281 52 18338233757287044307 12236239 1 17821722853916573544 12293681 160 17775279435852227379 12516196 113 9007051396598091977 12597179 24 18272931605181305567 12643181 29 18342176683504851406 13383668 90 17418087724677226317 13540713 4 17843392140788228616 13757389 114 18410291432813267349 14790565 3 18340199701167933409 14840074 17 17894906313433280813 15183329 4 18260823804478969620 15230672 131 18410011018894737426 15276724 80 17385716989737164892 15297060 5 18342460331038461227 15439362 3 18194965145951713751 1577012 14 17748823034256638184 15927050 60 18342166761725034495 16990366 60 10087049983095309389 16992610 120 18410300189645039388 1768 4 14346084161510347036 17980427 23 17603868918882850511 20505436 4 17894909624879531178 20554085 129 17987215790720983507 20721686 146 17313937499580249349 21315764 119 18412553111262814350 21360443 120 18336266752043330483 21781055 127 18129380393729589266 23559900 14 18129658750797763752 23576562 1 18189054372581963221 249057 3 18408886261026916780 3411729 13 18190454970660965075 4015057 19 16128086879450421051 4017518 198 18272373061674692558 4107672 100 18336270145051735158 5265222 85 18266463298771287026 5385378 56 18267302041607366843 5486654 2 18412820270686473681 58902169 19 17894918460434016868 59755656 215 18202001002140152854 59755656 520 18410845556529702367 6371380 46 18271795835460819625 7226269 152 18131914871090027513 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 587.8 21.57 3.54 1.36 33.64 4.75 -0.03 -15.74 8.25 -6.9 0.35 2.16 -0.28 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1255.481 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 325.8 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 33 15 10 19 6 41 7 23 9 16 39 17 12 4 21 36 8 25 40 11 26 20 38 14 37 5 3 24 32 22 35 31 34 13 18 30 27 29 2 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.33 10 0.12 11 0.57 12 0.1 13 -0.04 14 0.36 15 -0.15 16 -0.15 17 -0.15 18 0.57 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.01 23 0.12 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.28 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 6 -0.48 7 -0.55 8 0.41 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 2 13 17 21 22 rings 6 10 12 15 16 19 20 rings 6 23 24 25 26 27 28 rings 7 1 6 8 9 10 11 12 rings 30 1 1 0 0 0 0 0 1 6