439647 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 17 16 8 8 8 7 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 1 1 1 1 2 2 2 2 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 20 20 21 21 22 23 23 23 14 3 4 6 11 10 7 27 8 10 24 9 25 26 12 13 14 15 16 20 28 21 29 30 31 18 32 19 33 18 19 23 34 35 22 36 22 37 38 39 40 41 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 7 6 8 10 24 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 5.7155 0.7503 0.7731 1.419 3.9627 1.2935 1.8701 1.6396 0.241 3.3491 -0.9396 -0.0243 -0.7544 4.0022 -1.2645 -1.9063 -3.5853 -2.5978 -3.2396 -1.3171 -2.0473 -2.3287 -5.011 1.4187 2.3535 1.8531 1.566 0.7559 -0.5466 3.9261 3.5139 -0.5109 -1.6551 -2.8546 -4 -1.5367 -2.8355 -3.3357 -5.4958 -5.5608 -5.0894 0.135 2.1428 3.1569 2.3777 0.4513 0.6665 -0.361 -1.7491 -2.2605 -0.0195 1.7791 -2.9968 -1.9848 -0.3066 1.2768 2.0032 1.2088 0.9892 1.7158 -3.4695 -2.4574 -3.1998 0.9019 -0.2852 -2.4638 -1.7543 0.6209 -3.2092 -1.4075 -1.3731 0.2815 1.0923 2.3901 0.5939 1.8909 -4.0463 -2.2457 -3.5663 1.778 0.6145 0.0649 1.2819 -0.3717 -1.4085 0.8936 -0.9743 -1.0138 -0.1164 -0.7144 -0.4712 -0.0161 -0.002 0.673 -1.3959 1.3187 1.2463 -0.9668 0.5784 1.5386 -0.6743 0.8982 -1.1706 -0.0235 0.8909 0.8787 -0.2829 -1.7921 -2.0035 1.3982 -2.292 1.5432 2.0995 2.0055 -1.9496 2.5178 -1.4309 1.7918 -1.8873 0.1525 1.333 -0.0118 1.5931 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006B55F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.9255 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.465 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 17765169645093127429 10493431 412 18271807887138636081 1100329 8 18411981398938065336 11578080 2 17130982234487330250 12422481 6 18126030332271966771 12633257 1 18199730523783035192 13052359 8 18408035221482898498 13140716 1 18340766064997875696 13583140 156 16950553347047545852 14178342 30 18051707550606442657 14787075 74 17703496744921795665 14866123 147 18336251354855087362 15338160 23 18127110087313905704 16728300 4 17242996974136397794 17138139 8 17842806002717651173 17492 54 18409720738986332151 19591789 44 17617380580879879974 20261772 1 18336265665563888528 20905425 154 17614005092744995867 21041028 32 17978227493280149486 21197605 99 18196953256565227315 21236236 1 18270392906342586242 23419403 2 16915079957782126579 23558518 356 18120373417370061233 23559900 14 18130515167613877860 3052486 1 18336562602191094198 35225 105 17407901831392089090 427121 178 18130511812273969042 4340502 62 18130796620820580201 469060 322 18113609097672595087 5104073 3 18196065912142341000 6438718 38 18130226055146604551 7471813 234 17839726407370428446 81228 2 18339355366247439598 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 456.46 7.7 4.29 1.46 6.11 2.85 -0.08 -2.8 -3.29 -2.57 0.5 0.03 -0.16 -0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 935.038 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 86 57 35 19 68 79 61 76 60 7 38 75 63 15 53 25 46 22 44 31 73 41 71 14 8 40 37 52 36 81 85 62 21 27 58 80 43 66 29 49 28 12 24 42 59 16 84 65 72 33 67 54 39 20 23 26 6 5 4 9 83 50 30 77 17 51 47 69 82 56 87 10 74 64 13 3 32 78 2 11 34 48 55 70 18 45 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.29 10 0.45 11 -0.01 12 -0.15 13 -0.15 14 0.35 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 1.45 20 -0.15 21 -0.15 22 -0.15 23 0.14 27 0.42 28 0.15 29 0.15 3 -0.65 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.65 5 -0.57 6 -0.91 7 0.42 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 6 11 15 16 17 18 19 rings 6 9 12 13 20 21 22 rings 23 1 1 0 0 0 0 0 1 3