53431158 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 30 31 32 33 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 11 11 4 5 8 17 6 18 19 7 20 21 9 22 23 9 24 25 10 11 26 27 28 12 13 14 29 15 30 16 31 16 32 33 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 8 3 10 11 26 3 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 30 31 32 33 -0.2963 -0.018 1.2292 2.5274 1.3225 3.7468 2.544 0.0314 3.8313 -1.2703 -0.1111 -2.2782 -1.4599 -3.4759 -2.6574 -3.6654 1.1472 2.6552 2.4919 0.4414 1.3879 4.6583 3.6965 2.4227 2.6143 0.172 4.6765 4.0274 -2.1443 -0.7211 -4.2611 -2.8086 -4.5986 2.2242 3.1248 -0.0232 0.769 -1.4061 -0.0103 -2.1817 0.7534 -1.3876 0.0107 2.1755 0.0584 -0.7205 -0.6254 -1.4043 -1.3567 -0.1593 1.0079 1.7227 -2.0237 -1.2932 0.5569 -0.1232 -2.4224 -3.1345 0.8549 -1.9434 -1.2729 0.6259 -0.7641 -0.5877 -1.9682 -1.8876 -1.3933 0.6854 -0.112 0.0943 0.5466 -0.3932 0.0586 0.4314 0.257 0.204 -0.1421 1.1669 -0.9685 0.9576 -1.178 -0.2149 -1.1974 1.158 -0.4443 0.3503 1.6369 -0.1731 -1.4832 -1.0048 0.5955 1.5183 -0.1644 1.3302 2.084 -1.7608 1.707 -2.0939 -0.3789 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032F4B7600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 35.5425 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.427 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10618630 7 18408605833837174546 11132069 177 18131063810314226826 11578080 2 17844218857447431961 11806522 49 18127405880893513087 12119455 92 11959734828436349987 12553582 1 18412543210714623062 13132413 78 18343309188354113457 13583140 156 13614230460638241903 15375462 189 18341899609920040594 15906896 17 17769082450199165301 16945 1 18268141144529517929 1813 80 18339098041412613110 18186145 218 16515402967037777566 19422 9 18202007637474709178 200 152 18187361009000889626 20361792 2 18411411830360711735 20645477 70 18047176734219541255 20871998 184 18127413345451565677 21061003 4 18334296500178283659 21296965 67 18409727361345860629 21339142 126 18340484444065844042 21501502 16 18190185573026399104 22112679 90 18058746787192469793 22445834 79 18200316649047610603 2255824 54 18124034799654356341 232386 152 17274265083765749063 23388829 49 18412269457930679620 23402539 116 18260827073339380986 23419403 2 14503605638137700163 23463225 33 18343024384534966950 23526113 38 17458893929440112395 23557571 272 18341335479304124670 23598291 2 18057611069280370349 25610 137 18261398840665319678 2748010 2 18339061718927119812 34934 24 18410856516917152121 6992083 37 18130515184145127515 7364860 26 18054506078276310065 77492 1 17987807426639609267 81228 2 18189895305619079208 83771 10 18409450288621016099 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 317.53 6.21 2.53 1.07 1.07 1.7 -0.11 -3.94 0.28 0.52 -0.13 -0.68 0.06 -0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 663.592 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 177.7 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 8 17 22 10 14 21 7 5 9 19 18 15 23 16 25 6 4 20 24 3 11 2 12 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.9 10 -0.14 11 0.91 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 2 -0.9 29 0.15 30 0.15 31 0.15 32 0.15 33 0.15 8 0.04 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 3 1 2 11 anion 6 10 12 13 14 15 16 rings 6 3 4 5 6 7 9 rings 16 1 0 1 0 0 0 0 1 1