1128755 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 3 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 0011393300000002 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 2 134 96 63 51 38 31 127 70 148 25 114 130 140 67 85 160 159 64 103 119 110 71 112 76 126 28 42 39 21 101 89 57 41 118 78 24 27 80 115 90 45 94 158 100 109 102 40 149 48 142 16 19 104 153 128 66 150 46 132 34 144 157 105 108 117 133 138 139 99 17 124 155 74 9 30 146 98 68 22 83 55 60 1 84 135 59 97 137 86 52 156 54 79 26 111 65 92 23 95 87 143 36 123 93 107 120 113 58 11 32 116 56 69 154 121 13 29 37 136 73 81 152 53 61 62 44 49 147 122 141 125 35 12 72 88 129 4 131 18 6 43 82 91 77 47 33 20 8 106 5 75 151 14 50 145 7 10 3 15 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 0 1 0 1 4