54696640 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 34 35 36 37 38 17 17 8 8 7 7 6 6 6 6 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 23 24 16 22 12 36 10 9 10 13 23 24 8 10 12 11 25 26 14 27 28 16 17 15 15 29 18 19 30 20 21 31 23 32 24 33 22 34 22 35 37 38 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 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 34 35 36 37 38 -3.0976 -4.2613 -1.0538 -0.0304 1.6826 4.2168 -0.6828 -2.1098 2.7445 0.3439 -2.654 -0.2509 2.0541 3.2591 1.1497 -3.1202 -2.6846 4.5989 2.3976 -3.6171 -3.1818 -3.648 5.024 2.9211 -2.7466 -2.1921 3.5453 2.3754 3.113 1.4752 -2.3387 5.2996 1.3482 -3.981 -3.2022 -0.5107 6.0593 2.2911 -0.0906 -3.6089 3.4168 0.5198 1.362 -2.7709 1.945 1.761 0.6906 1.2068 0.4126 2.6908 2.144 -0.5187 2.795 -0.4846 0.0658 -0.5973 -1.5649 -1.7284 -1.1779 -2.0749 -1.7344 -2.6587 2.5147 1.9982 1.4164 0.3759 2.2122 3.4022 0.7522 0.1993 -1.5473 -2.4294 -1.4335 3.8673 -1.8446 -3.5017 -2.7737 1.1291 1.8029 -1.868 -0.5368 0.798 -0.082 -0.5103 -1.2786 -0.9167 -0.1321 0.9543 0.5384 -0.5528 1.2739 -1.0933 1.2187 -0.1891 -0.2417 -0.7035 1.6085 0.6474 0.4788 0.4286 -0.026 -1.5748 -1.4713 -2.2624 0.7626 2.1116 1.9864 -0.4143 -0.5131 -1.4517 2.6648 2.471 0.7845 0.6929 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03429AC000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 61.4283 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 17701827574591638845 10928967 22 18266754643056031679 114674 6 17905049505594099299 12160290 23 17699585640170094140 12293681 25 18046600547165799367 12506688 2 18410295826105835788 12549972 3 18339907317011357065 12553582 1 18202291298647445478 12633257 1 18129681737156458275 12788726 201 17914047603792125209 12824470 246 18261395499259962632 13103583 49 18128841735984814051 13533116 47 18053673752934131147 13544653 18 18411133615554127604 13583140 156 17842001276254826073 13631057 29 18408613560942172174 14251757 17 17458340840547265794 14787075 74 18341618182989927332 14844126 61 17914317001325664806 14957384 54 10375872940004970724 15163728 17 9511174213916219688 15342168 16 8142094190803071191 15422964 175 18047188833142102261 15475509 35 17833006205845928427 20775530 9 18187367683190579611 21315759 227 18333448763755013590 235170 7 17241046629597754724 23559900 14 18260819445024094789 23598288 3 18129114345838334868 23728640 28 17983016644092700217 27216 239 11671780477364601351 312425 83 16587742014825792862 392239 28 18271794719333143162 445580 102 18408608062815009654 463206 1 18264777738471493515 484985 159 18191027798427334779 5262128 65 16081939294390761477 5309563 4 18267872855271704803 58807428 26 17047969857893423424 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 475.95 9.11 4.08 1.81 3.51 0.31 0.69 9.9 -0.48 0.1 -2.4 -1.71 -0.5 0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1016.433 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 264.1 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 21 60 47 70 56 54 74 30 63 73 17 67 11 35 53 64 55 59 38 52 69 66 49 27 18 72 7 61 58 39 31 75 42 33 62 44 36 51 50 23 65 48 41 68 26 20 4 76 19 12 40 9 32 29 46 37 16 57 45 15 71 43 6 8 13 2 34 5 3 24 14 25 10 28 22 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.18 10 0.62 11 -0.14 12 0.08 13 -0.04 14 -0.14 15 -0.15 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 0.18 23 0.16 24 0.16 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.15 38 0.15 4 -0.57 5 -0.47 6 -0.62 7 -0.12 8 0.28 9 0.44 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 3 donor 1 4 acceptor 1 6 acceptor 6 11 16 17 20 21 22 rings 6 5 7 10 12 13 15 rings 6 6 14 18 19 23 24 rings 24 0 0 0 0 0 0 0 1 3