60219018 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 16 8 8 8 7 7 7 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 1 1 1 4 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 12 13 13 14 14 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 2 3 5 16 15 9 31 10 15 34 19 27 9 10 13 14 29 30 12 15 32 33 19 35 36 17 37 18 38 20 21 18 39 40 22 23 41 24 42 26 43 25 44 25 45 46 28 47 28 48 49 2 2 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 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 2.3771 2.6724 2.5265 -2.214 0.8067 -0.9258 -3.7206 0.2901 0.5489 0.276 -3.1932 -4.4272 0.0406 0.5581 -2.0832 3.4117 0.0499 0.3086 -4.1109 3.7424 3.8931 -4.2307 4.5546 4.7052 5.036 -3.9302 -3.4371 -3.525 1.1275 0.3602 0.3212 -2.8403 -3.4611 -0.9069 -4.8228 -5.2235 -0.1644 0.7345 -0.1465 0.3099 3.3713 3.6512 -4.5453 4.8102 5.0798 5.6676 -4.0104 -3.1266 -3.2845 1.3245 2.6554 1.0337 -2.8489 0.8639 -1.8403 0.1332 -0.4095 0.8071 -1.6963 -2.4409 -1.66 -0.4444 1.989 -2.4128 0.2011 0.7375 1.9543 -0.2061 -1.035 0.5502 0.6939 -1.9222 -0.3368 -1.573 2.028 1.4389 2.4158 -1.7618 -2.5553 0.1625 -2.0602 -3.4925 -1.5055 -2.0891 -1.7567 -1.3837 2.95 0.7107 2.8751 -1.3292 1.5069 0.3811 -2.8857 -0.0653 -2.264 2.764 1.6895 3.4498 -1.6373 -1.1404 -3.0503 1.0211 -1.1018 -0.6263 0.779 0.9346 0.3035 0.1611 -1.1551 -0.7074 2.3065 1.0442 -0.1195 -0.7426 3.0474 2.4163 -0.47 -1.2978 0.5191 -1.5167 -0.5913 1.2256 0.6704 -1.2653 0.9856 0.0071 -0.5202 0.8378 -1.6733 -2.1207 -1.312 -1.5846 0.222 -1.455 2.8131 0.5699 4.1152 2.9921 -2.2754 0.9726 -2.5065 -1.0225 2.2082 1.221 -2.0595 1.9945 0.2258 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396DE8A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.7012 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.691 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 18340770467767051072 11828532 37 18196922491598357239 12107698 1 17458352901501235117 12422481 6 17972576820031804298 14251751 93 18187363216698177045 14251757 17 18131346427467025179 14341114 328 10519987071366164030 14347332 77 18341323500820327471 14713325 29 17753354224195073603 15420108 30 17045432164250982426 15664445 248 16463885689195771175 17349148 13 18129675109932216948 17818456 19 18409168779500864660 20600515 1 17846224327975233800 21304303 282 17342103598053098969 23419403 2 17131251576033444376 23559900 14 17989208114807747906 350125 39 18341609322530339875 3797600 57 9367349223843125838 392239 28 10375571716510372158 460360 51 18335989756506123650 5283173 99 18200869587326640296 633830 44 16588024627710334573 6442390 28 10087633823932642852 7226269 152 18129940074996723728 9981440 41 16959579529979335140 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 547.53 10.01 3.01 2.37 1.45 0.66 -0.23 2.35 2.81 -1.87 -0.08 0.94 -1.17 -0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1156.233 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 306.2 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 124 112 137 77 40 33 104 127 18 28 38 78 153 140 128 37 74 115 21 151 116 15 150 90 32 146 123 126 144 61 119 111 79 95 148 89 97 102 72 53 122 80 110 34 101 49 113 66 132 120 92 50 69 83 109 136 103 149 3 88 114 157 130 20 105 142 145 9 87 100 62 4 73 155 67 14 17 81 138 99 91 56 117 2 23 75 156 58 98 143 107 85 51 27 55 71 121 29 70 6 147 11 131 154 84 12 24 31 152 44 41 141 108 13 8 64 7 94 5 133 26 16 135 57 86 22 25 63 125 42 45 35 46 106 76 82 19 96 139 48 93 118 68 59 54 65 10 129 134 30 52 60 36 39 43 47 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 43 1 1.45 10 0.44 11 0.06 12 0.14 13 -0.15 14 -0.15 15 0.57 16 -0.01 17 -0.15 18 -0.15 19 0.17 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.16 28 -0.15 3 -0.65 31 0.42 34 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.76 6 -0.73 7 -0.62 8 -0.14 9 0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 6 16 20 21 23 24 25 rings 6 7 19 22 26 27 28 rings 6 8 9 13 14 17 18 rings 28 0 0 0 0 0 0 0 1 4