9997168 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 48 49 50 51 52 53 54 55 56 8 8 8 8 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 6 11 45 24 56 24 6 7 25 8 26 9 27 28 10 29 12 30 11 31 15 32 13 33 14 34 35 16 36 37 18 38 39 17 40 41 21 42 43 19 44 20 46 22 47 48 49 50 51 23 52 53 24 54 55 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 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 1 1 1 1 1 1 1 1 1 1 1 1 5 1 6 7 25 3 1 6 1 5 8 26 3 1 11 2 10 15 32 3 1 8 6 29 10 31 11 2 1 9 7 30 12 13 33 1 1 18 15 44 19 20 46 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 48 49 50 51 52 53 54 55 56 3.6178 0.4217 -2.7611 -4.7004 3.2158 3.3088 4.2828 2.0681 4.2963 1.4177 0.1498 3.6779 2.8903 1.6936 -0.9454 0.6783 -0.4823 -2.3138 -3.2884 -3.1331 -1.4724 -4.4008 -4.2653 -3.9561 2.2451 4.1558 5.2697 4.2255 1.6458 4.8522 1.8376 -0.1848 3.7782 3.5547 2.5157 1.1974 2.0516 -0.8632 -0.8078 0.2939 1.1612 -0.0998 -1.0026 -2.5181 1.0969 -4.2455 -2.8775 -2.3129 -0.9906 -1.8959 -2.2959 -4.6943 -5.2236 -5.1925 -3.4782 -2.5684 1.4358 4.2166 -2.3356 -2.2253 0.4005 1.834 -0.5714 2.5478 -1.0313 2.5382 3.286 -2.1365 -3.0611 -3.6945 2.3217 -2.6616 -3.3356 2.9251 2.3828 1.1037 -2.3128 0.7087 -0.5566 -1.7785 -0.0541 2.1245 -0.1307 -1.4225 3.1491 -0.4238 1.9451 3.8541 -2.399 -3.8675 -2.5566 -4.3884 -4.2945 1.3736 2.088 -2.084 -1.951 -3.9333 -4.021 3.8499 4.8371 2.8964 0.2958 1.2093 -1.6325 -1.7163 -2.8157 1.5332 0.5753 -0.7533 -0.4176 -3.1263 -2.3457 1.8759 -1.4753 -0.2952 -1.4396 -1.0039 -1.1058 -0.6557 0.3316 0.5186 0.8268 0.7729 -0.1094 0.6073 1.2994 1.1064 1.8388 1.1415 0.3967 -0.3729 2.3731 -1.1405 -1.9865 -1.1584 -1.5892 -0.3905 -1.3043 -1.7942 -1.4584 1.0411 1.3295 -0.0498 1.8231 -0.4425 -1.0057 -0.0826 1.4536 0.7575 2.3633 0.2566 1.787 2.6743 1.1598 1.675 1.5514 0.3528 0.3222 -1.0936 3.0827 1.5593 2.8895 -1.8029 -0.4259 -2.5361 -2.737 -0.9273 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00988B7000000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 16.1051 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.73 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10815517 723 17542499436766146434 114674 6 17911511318340443881 12539773 59 17335347030212081768 13615921 28 18341034251651455351 14480069 147 18261405446430464355 14508693 111 18342170042899609136 17138139 8 18412547609119512372 20764821 26 17904771329009593419 238918 7 17046535523547184160 4283 87 18121500154969794568 463206 1 18339079263884556337 6422251 121 18267301109705231223 66674814 147 18114458981432027410 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.43 9.5 6.1 2.13 2.38 0.15 -0.01 -2.9 5.47 -0.27 -3.11 0.63 -0.15 -2.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 901.354 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.5 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 5 33 47 27 51 64 103 50 46 19 39 72 32 101 60 52 71 65 83 38 7 48 25 1 30 99 80 74 77 121 120 82 31 105 29 9 118 54 67 111 13 41 97 44 119 26 100 75 40 34 92 116 107 122 4 109 112 55 28 10 85 125 96 76 56 22 42 53 81 108 49 88 45 110 18 11 86 15 57 2 6 66 114 115 58 91 36 16 123 43 124 3 20 90 87 95 113 104 63 8 126 98 73 62 89 68 12 70 106 37 35 61 17 117 59 94 78 21 84 24 23 102 93 69 14 79 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.3 10 -0.29 11 0.42 12 -0.29 13 0.14 15 0.14 18 -0.29 19 -0.29 2 -0.68 20 0.14 23 0.06 24 0.66 25 0.1 26 0.1 29 0.15 3 -0.65 30 0.15 31 0.15 33 0.15 4 -0.57 44 0.15 45 0.4 46 0.15 5 -0.05 56 0.5 6 0.09 7 0.23 8 -0.19 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 19 20 22 23 hydrophobe 5 12 13 14 16 17 hydrophobe 24 3 0 3 3 3 0 0 1 1