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-2.2521 -1.3681 0.3685 1.7799 1.0101 1.0839 -0.6432 0.2725 1.1765 1.1858 -1.9625 -0.6027 -1.9517 -1.0654 1.6701 2.1828 -1.6499 -2.252 -0.7114 3.3916 2.6952 4.3179 1.1618 0.4611 2.1521 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00523AE200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.6056 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.844 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18411983564213245708 11331351 85 17193757420424984303 11578080 2 18195513802133161249 11582403 64 17632290215680179143 11725454 13 17489022781139299554 12160290 23 17551533453179459439 12422481 6 17969209054169250610 12633257 1 17749110027939159767 13140716 1 18042980958654730693 13583140 156 17274828011827667839 13726171 33 17390550519977500924 13965767 371 18334850576397079418 14178342 30 18336274530376946075 14251764 38 17988076828463797121 14739800 52 17916856924999644833 14790565 3 18116735064906928676 15420108 30 18411695474148954254 15475509 84 17551519842422271864 15775530 1 17757813560147740534 1601671 61 18113902684498998982 17349148 13 18261949777632261167 17980427 26 17844502514488398910 20511986 3 18200020752034983013 20739085 24 18115317665469232190 21033648 29 18270391832094315138 21475661 188 17774999111420823792 22182313 1 17751636555288643231 23559900 14 18336275574085687054 328310 1195 16630527340551234440 350125 39 18263928748523524822 392239 28 18272364239869654456 469060 322 18193579937552547163 474 4 18261685817732682455 484985 159 13341425000596536960 5171179 24 17904465325512007374 5385378 56 18337397037154039131 550186 83 17167865249172539262 5951187 136 16771001896037203585 6328613 192 18264495156084018060 6669772 16 13828129598914177658 7064713 232 18409452517740860180 7288768 16 17555702711514847728 77296 10 16988277698486871862 79837 15 18263087780615298787 9981440 41 18340201985843031315 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 605.41 10.51 4.26 2.41 5.55 4.83 0.58 -7.55 3.64 -0.33 0.41 -1.72 -2.77 -0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1319.512 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 325.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 26 19 17 10 27 4 16 11 24 22 7 21 8 5 23 3 20 13 25 15 18 6 12 9 2 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.15 10 0.08 11 0.41 12 -0.14 13 -0.07 14 -0.14 15 0.18 16 0.27 17 -0.18 18 -0.15 19 -0.15 2 -0.36 20 0.03 21 0.08 22 0.49 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 0.28 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.9 50 0.15 6 -0.56 7 -0.28 8 0.42 9 0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 6 acceptor 6 1 7 8 10 13 15 rings 6 14 18 19 21 23 24 rings 6 20 25 26 27 28 29 rings 6 4 7 9 10 11 12 rings 31 1 0 1 1 1 0 0 1 2