1214500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 5 -1 8 1 1 2 2 2 2 5 6 7 7 8 9 9 10 11 11 12 12 13 13 14 15 16 16 17 17 17 18 18 19 20 14 3 4 9 10 8 8 10 20 19 11 13 16 12 21 14 17 15 22 15 23 18 24 25 26 27 19 28 20 29 1 2 2 1 1 1 2 2 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 5.3089 0.4533 0.5105 0.4869 -5.3484 -4.715 -1.2542 -4.522 1.7719 -1.0725 2.327 3.3803 2.2702 3.8788 3.3238 -1.9165 3.9427 -3.0853 -3.3397 -2.4008 1.9364 1.8487 3.6976 -1.71 5.0013 3.8277 3.4307 -3.776 -2.5243 2.0255 -1.8267 -2.9687 -2.0402 0.9323 2.1707 0.032 1.2191 -0.7758 -0.9762 0.0922 0.9317 -0.8042 0.9033 0.0353 -1.3545 1.8445 -0.6153 0.4473 0.7274 0.1208 -1.4653 0.0005 -2.1824 1.6258 2.8912 1.7311 -0.8927 1.5395 -1.2249 0.4922 -0.4094 1.9333 -1.122 0.5763 1.0515 -0.2205 0.0396 0.1906 0.98 0.6178 -1.2629 -0.6846 -1.6249 -0.8148 1.6589 -0.9587 -0.0987 0.881 1.994 -2.0149 -2.6451 -1.4816 1.8341 1.3585 2.6211 -1.7506 1.5912 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0012882400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.5081 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.775 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18343862225480609745 10618630 7 10015593795978496474 11046707 91 10231770967511862150 11640471 11 18114448063599118610 12251169 10 13767924654492905714 12363563 72 11095887055501270326 12403259 415 18129668637611758888 12553582 1 12319462129163007110 12596602 18 16515687779341909472 12633257 1 14057007169235838444 12670546 177 17418088819650649709 12788726 201 17609776757646324218 12892183 10 14201386184272846076 13103583 49 11170181047415570308 13583140 156 14056991780130666174 13675066 3 12107785207588533827 1420 369 8790880796296091485 14251740 57 11891628892116256097 14251764 30 11242517879470140168 14251764 38 17687469374884082692 14252887 29 8214138547551345726 14341114 328 15068635914872131980 15188451 53 11891343088382105937 15210252 30 18409738343794508416 15342168 16 18113337513778460143 15342816 4 10807940379462226448 15885798 251 8934999282970043247 17834072 32 18262243334347077356 1798214 55 18335422365408941836 18186145 218 17917439756209193618 18222031 100 9151172060519737297 193927 3 9871466556103199381 19784866 240 11815900054654297517 19784866 34 18260550008998430841 200 152 14836140878776235758 20361792 2 11887957644234000794 20388580 30 11815891279930766322 20671657 53 12247677175438691835 21713013 43 16271644615014819631 22393880 68 17489591212056397724 23402655 69 17988932162673657236 23557571 272 18198070376529989270 23559900 14 17775003441001104374 270888 7 18259988197101268708 2838139 119 18201995556095832268 3472631 163 18336266824804561109 4028521 119 18202567301740959412 4259306 186 13183028423026946884 463206 1 12031788045887390509 465052 167 11311765224782180829 474 4 18259985967833204897 57724786 102 17749109998154359876 633830 44 18333169453373105614 7097593 13 13046236003724282682 76465 3 11023837149787196172 7808743 9 18189059853350369356 960060 61 14692565520475763761 9981440 41 18126553747088247570 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 387.94 10.52 2.37 1.56 2.72 0.59 0.19 -9.75 -3.13 0.34 0.27 -1.16 -0.05 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 807.546 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 225.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.11 10 0.3 11 -0.15 12 -0.14 13 -0.15 14 0.11 15 -0.15 16 -0.15 17 0.14 18 -0.15 19 0.13 2 1.32 20 0.16 21 0.15 22 0.15 23 0.15 24 0.15 28 0.15 29 0.15 3 -0.65 4 -0.65 5 -0.52 6 -0.52 7 -0.62 8 0.91 9 -0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 acceptor 6 7 10 16 18 19 20 rings 6 9 11 12 13 14 15 rings 20 0 0 0 0 0 0 0 1 1