8430 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 8 8 8 7 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 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 20 20 15 19 52 20 53 15 16 17 6 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 15 35 36 14 37 38 18 39 40 19 41 42 20 43 44 45 46 47 48 49 50 51 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 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 50 51 52 53 -3.4847 -4.9631 -5.6788 -4.783 2.8024 1.5661 4.1205 0.2483 5.3574 -1.0266 6.6427 -2.3077 7.8816 9.1666 -3.5664 -4.8551 -6.0729 10.4008 -4.8565 -6.5914 2.7623 2.7808 1.624 1.5646 4.1629 4.1347 0.2574 0.2056 5.2991 5.3747 -1.0604 -0.9758 6.6306 6.6894 -2.2896 -2.3222 7.8818 7.846 9.1985 9.1838 -4.035 -5.763 -5.9302 -6.7915 10.4304 11.308 10.416 -3.9441 -5.7081 -6.6994 -7.5624 -4.9684 -6.0457 -1.6964 3.7104 -2.493 0.0337 0.1592 -0.5763 -0.492 0.1074 0.283 -0.5945 -0.3673 0.1644 0.3873 -0.2814 -0.5943 1.3367 -0.5693 0.4467 2.4659 -1.4301 0.2041 1.195 -0.6521 -1.6017 -1.5147 -0.5738 1.1285 0.2062 1.3166 0.3239 -1.6 -0.7324 -0.3885 -1.408 1.1386 0.3116 0.4246 1.4233 -1.3223 -0.2997 1.478 1.3834 -1.1981 0.2154 0.4525 -0.0473 1.4838 2.4774 2.3759 -0.851 -1.8608 4.4064 -3.024 -0.9513 0.2003 0.9371 -0.1141 0.2672 -0.256 -0.1638 0.1243 0.2962 -0.3528 -0.2206 -0.0006 0.2646 -0.2232 -0.4025 0.5354 -0.442 0.285 -0.4787 0.6953 1.3624 -0.0935 -1.3487 0.1332 0.2309 -1.2579 -0.2779 1.2164 -0.0657 1.3918 0.0855 -1.4402 -1.3171 0.1227 -0.4954 1.0846 1.3609 -0.0937 0.1194 -1.319 1.2442 1.15 -1.3286 -0.7007 1.3792 -0.0767 -0.0649 -1.0809 -1.1612 1.6178 0.4319 -0.4787 1.6644 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000020EE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 12.9036 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18413107234177935272 10299344 5 18113335315456980210 11315181 36 18040715870671102165 12082328 90 18409446969064918742 12091667 2 18272649056457131999 13073987 5 18335702698315040707 13885169 127 18410012126742247746 14251764 18 17821726139899020282 14251764 46 18114179752354278607 14428016 248 17967821557581643428 14729087 3 18341610387476591788 14933364 13 18342175562206975340 17093844 174 18410291402094407193 20281389 69 18343862225696874712 21150785 3 16660641878168649106 21315763 28 18408323311199660612 21792961 116 17704073963426071242 22224240 67 17022618698466420970 23521765 1 18341894104689708782 33684 2 18334293176253528070 59567204 34 18270962345190765168 67123 10 18333732447156725998 8209 1 18273214210340601742 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 389 30.56 2.11 0.77 70.72 1.84 0.01 1.21 2.6 -7.18 0.18 -0.52 -0.14 0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 715.29 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245.4 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 62 49 116 161 118 6 133 36 83 153 87 27 79 145 174 22 168 51 122 132 176 66 98 131 70 18 57 90 107 61 175 125 110 150 114 119 82 10 105 94 15 35 37 3 91 81 138 127 46 29 115 95 7 47 146 69 147 149 9 171 148 135 45 34 112 25 21 88 60 178 96 19 31 39 109 65 165 140 139 154 129 144 64 101 30 76 33 103 14 28 160 142 92 54 181 155 48 12 102 71 67 17 121 80 4 63 68 137 85 38 141 32 89 56 77 162 78 20 40 43 169 126 99 5 84 120 53 117 173 136 59 157 16 128 156 8 152 44 143 72 163 100 164 13 123 113 75 177 50 97 172 106 23 166 159 130 24 26 74 42 180 2 73 86 104 58 167 11 111 179 158 52 55 93 124 41 108 151 134 170 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 12 1 -0.57 12 0.06 15 0.57 16 0.3 17 0.3 19 0.28 2 -0.68 20 0.28 3 -0.68 4 -0.66 52 0.4 53 0.4 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 20 0 0 0 0 0 0 0 1 1