9750 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 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 23 11 12 10 12 20 9 21 22 12 24 25 8 9 13 14 10 15 16 11 17 18 19 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 5 7 11 17 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 -3.3448 -3.5022 3.3668 2.2679 -1.7425 4.1 -0.666 -0.0045 -1.9717 1.256 -3.0082 3.2493 0.0366 -0.8695 -0.7053 0.2565 -2.4043 1.6662 1.0204 2.2643 -1.0207 -1.3834 -4.0138 3.9867 4.8657 -1.2773 0.2985 0.3327 -0.668 1.9566 0.6827 -0.138 -0.5229 0.6587 -1.3612 -0.0908 0.129 0.4469 -1.0558 -1.0977 0.3806 0.8418 -1.6429 -2.2824 -0.7615 2.4636 1.8314 -1.7611 0.5035 1.2879 -0.4695 1.1527 1.3163 -0.474 -0.0819 -0.8308 -0.8584 0.4746 -0.7156 0.2752 0.1023 0.1092 -1.4656 -1.4251 1.0903 1.0372 -1.7058 1.2512 -0.2682 -1.4851 -0.5928 0.8632 0.0601 -1.8228 -0.5544 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000261600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 7.2705 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.706 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18410007745416656919 12932764 1 17846205636197978774 14325111 11 18260545585140034910 14577589 140 10519983777052284397 177051 138 14562531764884213746 18186145 218 17561079198741186874 18342897 137 7925624531517001288 18511873 20 10663820788596655175 190213 19 15482671281850082290 21119208 17 15123515800426782388 22169311 21 14490185020636390634 3248919 1 17240769432329563335 57812782 119 13190340179493370599 74978 22 10519689112114930599 9882013 296 17748830730342121252 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 214.4 7.22 1.29 1.01 2.89 0.21 0.15 0.8 0.57 -0.44 -0.06 0.09 0.05 -0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 405.999 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 131.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 93 24 84 39 31 87 83 57 92 90 6 64 47 96 42 17 11 82 78 81 30 86 58 8 69 71 91 35 61 60 41 89 77 74 85 10 80 9 49 18 56 27 53 7 55 65 51 88 79 95 20 5 66 25 63 3 38 70 50 29 67 54 19 75 62 4 21 43 13 72 14 40 45 73 52 2 33 34 68 23 28 44 48 59 36 16 32 46 26 15 94 37 22 12 76 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.65 10 0.3 11 0.66 12 0.69 2 -0.57 20 0.37 21 0.36 22 0.36 23 0.5 24 0.37 25 0.37 3 -0.57 4 -0.73 5 -0.99 6 -0.8 9 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 donor 3 1 2 11 anion 12 1 1 0 0 0 0 0 1 3