88735 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 39 40 41 42 43 44 45 46 47 8 8 8 8 8 8 8 8 8 8 8 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 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 15 16 16 19 12 36 13 37 14 38 17 43 18 42 20 44 21 45 22 46 23 47 13 14 24 15 25 16 26 17 27 28 29 30 19 20 31 33 34 21 32 22 35 23 39 40 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 3 13 14 24 1 1 13 4 12 15 25 1 1 14 5 16 12 26 2 1 15 1 13 17 27 1 1 16 1 14 2 28 2 1 18 7 20 19 31 2 1 20 8 21 18 32 2 1 21 9 20 22 35 1 1 22 10 21 23 39 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 39 40 41 42 43 44 45 46 47 -2.7234 -0.9345 -3.8434 -2.8198 -2.6725 -2.1016 1.4776 1.5424 3.9914 3.3956 5.9001 -2.9232 -3.2091 -3.1076 -2.4465 -2.3469 -2.8372 1.2537 -0.2517 1.8453 3.3673 3.9635 5.4803 -1.9202 -4.2894 -4.1758 -1.3656 -2.6522 -2.6096 -3.9019 1.7525 1.3666 -0.4617 -0.5942 3.5923 -4.7442 -3.168 -3.1735 3.7086 5.9942 5.7895 1.0021 -2.3104 1.865 3.895 2.483 5.433 -0.8806 -1.2801 1.6661 2.7555 -0.9061 -0.0699 -2.5915 0.1226 -1.2944 1.6018 2.2986 0.9803 1.3929 -0.5258 0.5042 -1.3159 0.7941 -1.9788 -2.0237 -0.5554 -0.5263 0.8956 0.9369 1.2948 1.3326 -0.7673 0.6717 -2.3659 1.8244 0.6062 -2.5872 0.0054 -1.6242 -3.0646 -1.0172 1.3931 3.0689 -0.3748 1.4489 0.442 0.4695 -2.0678 -0.9837 -0.4252 -0.8083 1.8376 2.7284 0.9248 -0.5786 -2.1265 0.3266 -2.7498 3.4563 -1.1065 1.3511 0.9416 -1.2179 -0.3147 -1.2742 0.1712 -1.4493 1.1631 -0.3832 2.6098 0.1696 0.428 0.1324 -0.0869 -0.1072 -0.28 -1.5854 0.3559 -1.3767 1.0703 -0.4748 2.8956 2.7828 0.9318 -0.6781 1.4252 0.385 -1.0411 -1.8822 1.1779 -3.3922 0.8046 0.5487 -1.2206 -1.7741 3.1976 2.0865 1.7781 -0.9812 -1.0516 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00015A9F00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.902 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18411973663585797332 107951 10 15050634629293410953 11370993 144 16515676698557660506 11552529 35 15719961374760729776 11640471 11 17915740877658283235 12596599 1 17203890760193862024 12788726 201 16128091136332430675 13583140 156 17022900194400717568 13994607 96 18411705408686981965 14178342 30 14201394975928586994 15183329 4 18343030987023067694 15295992 7 17243860052462877771 15342168 16 18129114329095672537 15475509 8 14835826376049982925 16994733 274 17242426397323307429 17780758 139 11746924383240293996 18186145 218 18410303497313422742 18981168 100 18190480293308035799 21033648 29 15358523143193182167 21095088 737 18200021979620338192 212916 134 15647896986379925333 21475661 188 17321265602571537909 21713013 43 13542460968843164428 21864079 5 18410017598229934980 22393880 68 14692578693583377532 22620623 9 15051735261506607891 23402539 116 17346610677352681520 235170 7 14620789414547140832 27216 239 17821449058357153599 312425 83 16343163363068097188 469060 322 18044104663991813563 474 4 18263915558019504415 4921388 177 15267341833950381255 5262128 65 16199856362739504369 56616090 13 17826503371919537245 633830 44 18059029293304372382 6786 2 14258863082165005667 90127 26 17894633639155704802 9981440 41 17894900832896651731 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 408.77 10.05 2.45 2.3 13.93 0.06 -0.87 -6.31 2.49 0.38 0.43 -3.35 -0.46 -1.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 811.239 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 5 44 11 38 62 25 49 93 15 83 40 65 37 68 17 46 82 2 74 70 36 6 84 26 73 66 64 1 45 71 56 63 85 10 16 55 13 81 59 29 35 51 87 12 75 41 30 92 69 8 88 47 89 67 23 60 42 7 34 53 52 86 18 21 57 80 3 76 79 78 91 72 27 14 61 54 20 33 43 90 31 58 22 48 28 77 4 50 19 9 24 32 39 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.56 10 -0.68 11 -0.68 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.28 3 -0.68 36 0.4 37 0.4 38 0.4 4 -0.68 42 0.4 43 0.4 44 0.4 45 0.4 46 0.4 47 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 12 13 14 15 16 rings 23 9 9 0 0 0 0 0 1 1