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-1.7539 0.9763 0.1404 -1.7374 -1.4881 1.3113 -2.932 -2.408 -2.753 -2.2745 1.4852 2.3088 2.5793 -1.3474 -0.6494 2.1681 0.6319 2.0583 3.0181 2.1105 2.9835 0.0274 -0.5753 0.9364 1.4932 -2.3298 -1.8823 1.7684 0.2992 -1.6162 -1.3937 -3.7307 -3.0168 -3.4058 -2.7813 1.0735 2.6612 3.1541 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E90AD00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 113.3413 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.899 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17988925557393959410 10305334 12 17553193712001733544 11115154 58 16122134209909067975 11297750 10 17620484502009737335 11578080 2 17554347825131212760 12058002 1 18122659134720163291 12160290 23 17540766735030801248 12293681 160 15961169215893958983 12422481 6 18338230462292780203 133893 2 17102247687658647080 14028597 1 17042321112652649138 140371 6 18337966575898242873 14400156 260 17337600394402223199 14400156 266 18055623169163057318 14840074 17 18411694409259964602 14856354 85 17531814520622805754 14955137 171 18337117872700577570 15219462 58 17342101394777171016 15324884 4 18122910828636398407 15420108 30 18125723632393020321 15463212 79 17253161233729234037 15775530 1 17692814783257303727 17980427 23 18334858282043479953 18365409 1 17630590418782351783 19319366 153 17466243228200463669 1979834 28 18272384040085458131 20600515 1 17605272870239599461 20642791 13 18194116318564215033 20739085 24 18341897368232396943 23419403 2 16299489751373040486 238 59 16464687723220094356 25019877 29 17632285805049856206 255183 313 18058991965575083898 3187 122 18116144481112591232 3380486 145 17902473242755716028 394222 165 17973469842136965153 469060 322 18045466890327097434 474144 1 18191877931590185249 5171179 24 17553767261796913871 7399639 24 18127402363315622714 81228 2 17829061913696229153 9925002 15 18125707139945021766 9981440 41 17335573620217967378 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 667.15 7.99 6.03 3 4.34 1.53 0.67 -3.09 -9.32 -1.36 5.5 -2.08 -0.05 -1.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1488.865 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 352.6 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 33 37 27 30 42 8 40 9 31 23 34 19 29 39 32 26 38 17 41 24 14 35 12 36 6 22 4 16 21 28 20 11 15 5 3 13 2 10 25 7 18 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.57 10 0.57 12 0.12 16 0.63 17 -0.15 19 0.18 2 -0.57 20 0.53 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.05 28 -0.15 29 -0.15 3 -0.28 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.01 36 0.37 4 -0.48 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.63 7 0.5 8 0.3 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 4 8 13 14 15 hydrophobe 5 3 27 32 33 34 rings 6 11 18 21 25 28 30 rings 6 12 19 22 26 29 31 rings 6 4 6 12 16 19 20 rings 6 9 11 17 18 23 24 rings 34 1 0 1 0 0 0 0 1 2