5765247 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 8 8 8 8 7 7 6 6 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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 13 13 14 14 15 16 16 17 17 17 19 20 20 21 21 22 22 23 23 24 24 25 25 25 26 26 27 28 9 25 19 28 12 18 7 12 31 11 18 35 8 29 30 9 10 13 14 32 12 16 15 33 15 34 37 19 36 18 20 21 22 23 38 24 39 26 40 27 41 27 42 44 45 46 28 43 47 48 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 11 6 12 16 19 36 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 -3.678 3.9675 -0.4619 -0.6721 -1.0019 1.4567 -2.365 -3.3161 -3.9262 -3.577 1.2217 -0.1538 -4.8074 -4.4583 -5.0735 2.1401 0.926 0.4897 3.4944 -0.016 2.259 4.457 0.3935 2.6684 -2.5922 5.6197 1.7356 5.2702 -2.4181 -2.6274 -0.6622 -3.1105 -5.2907 -4.6662 2.3799 1.853 -5.7597 -1.0636 3.011 4.3532 -0.3324 3.7118 6.5908 -2.0964 -1.8582 -2.9864 2.0541 5.8037 -1.2552 -0.788 -1.8416 0.8001 -2.005 0.0251 -2.4457 -1.2911 -0.7522 -0.7702 -1.3088 -1.7364 0.3204 0.3023 0.8475 -2.2781 2.3946 1.0015 -2.0394 3.3203 2.7167 -2.981 4.6279 4.0243 -0.6824 -2.2575 4.9799 -0.9279 -3.081 -3.0879 -1.8932 -1.187 0.7502 0.7122 0.2797 -3.314 1.6825 3.0609 2.0174 -4.0546 5.3718 4.3014 -2.6553 -1.4765 -0.2003 0.0568 5.9984 -0.0079 2.1959 0.2425 -2.1026 -0.832 0.1435 -0.3075 -0.0452 -0.1734 0.9543 -1.4363 -0.4989 -0.9173 0.8172 -1.5732 -0.4465 -0.3322 -0.2092 -0.4871 0.0569 0.1884 -0.3573 0.2883 0.4494 -0.096 2.9218 0.6459 0.3074 0.6034 -0.9379 0.8026 1.0944 -2.3243 1.6905 -2.5572 0.0257 -0.5019 -0.5531 0.3092 -0.7069 0.2145 0.7643 -0.2153 0.9027 3.4864 2.2673 3.6253 0.509 0.7922 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0057F87F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.0765 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17905873795675303751 10074138 170 17687162215912381592 10675989 125 16316383335465632269 1100329 8 18410570699506946015 11456790 92 18114754716322868033 11578080 2 14492485208111029718 12156800 1 17689963792714345145 12160290 23 17613740123200997340 12166972 35 18130215039103999219 12516196 113 18410288077922095486 12549972 3 17749679583705367481 12553582 1 18269012928380454030 12788726 201 18045210540787560970 13004483 165 18194107535029124842 13134695 92 18410014329453783389 13583140 156 18190755321454666523 13590594 115 18339357461753682120 138480 1 18339072791885584852 14466204 15 18265614282373331755 14790565 3 17760087711256856492 15042514 8 18050282571115464926 15081414 286 18341338794708082470 15238133 3 18044956588245729783 15295992 7 18187938283092177907 15463212 79 17261869365399012297 15927050 60 17908142428188125620 16087824 20 18123184611274336965 17980427 23 17703795799304806011 20101258 96 18267867190552382016 20600515 1 18201445752704968886 20739085 24 18343021108113171506 3552219 110 17969521333474367214 4015057 19 18336532894128862279 513202 73 17981612559360499430 6004065 56 18339349804417902279 69474 34 18410571773396521454 7226269 152 18115304462618587702 79837 15 17040913738354385768 9777508 108 17476075731554490016 9981440 41 17617930778736951705 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 542.79 10.38 5.68 1.54 0.46 9.41 0.77 -7.2 1.89 6.63 0.39 -2.18 -0.74 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1176.847 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 295.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 150 131 52 123 129 114 73 138 116 24 133 124 137 107 74 88 25 105 159 60 78 21 42 103 40 160 30 96 58 141 119 49 151 68 118 143 41 108 47 120 146 1 19 67 102 70 145 34 80 38 132 66 18 158 26 46 93 112 113 77 94 154 149 76 89 82 23 71 17 134 72 106 36 53 9 28 63 128 101 109 86 139 56 156 90 99 122 61 62 147 135 81 31 55 87 110 91 130 22 97 69 155 140 104 125 126 100 11 57 32 111 117 83 157 144 45 54 27 37 95 98 115 13 136 92 39 64 12 29 65 59 142 35 153 148 15 127 4 50 75 84 44 85 5 8 6 79 33 20 48 51 7 152 14 10 3 121 16 43 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 -0.36 10 -0.15 11 0.12 12 0.62 13 -0.15 14 -0.15 15 -0.15 16 -0.11 17 0.09 18 0.54 19 0.09 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 -0.15 27 -0.15 28 -0.01 3 -0.57 31 0.37 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 5 -0.73 6 -0.54 7 0.44 8 -0.14 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 2 19 22 26 28 rings 6 17 20 21 23 24 27 rings 6 8 9 10 13 14 15 rings 28 0 0 0 1 1 0 0 1 4