60150429 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 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 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 18 18 19 19 20 20 20 20 21 22 22 23 23 24 5 39 6 40 17 54 17 6 7 25 9 26 8 27 28 29 30 31 14 32 11 12 33 34 13 35 36 17 37 38 15 41 18 42 16 43 19 44 45 22 46 21 47 21 23 48 49 50 24 51 24 52 53 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 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 2 1 1 5 1 6 7 25 3 1 6 2 5 9 26 3 1 9 6 32 14 42 18 2 1 13 11 41 15 16 43 1 1 18 14 46 22 51 24 2 1 19 16 47 21 20 50 1 1 23 20 52 24 22 53 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 -6.5087 -4.9862 0.0556 1.7609 -5.9656 -4.6886 -7.0218 -6.5351 -3.6689 3.6663 3.7378 2.2398 5.1378 -2.4323 5.7705 5.1572 1.3676 -1.4336 5.103 2.5609 3.9656 -0.1822 2.0682 0.8316 -5.7122 -4.255 -7.3452 -7.919 -6.1356 -5.7643 -7.3682 -3.9583 4.234 4.1549 3.1147 3.2823 2.2676 1.7692 -7.2998 -4.1612 5.6668 -2.1391 6.7937 5.8222 4.2008 -1.746 6.0449 1.9121 2.4665 4.0568 0.1027 2.7505 0.5609 -0.5168 -0.9052 1.5241 2.252 0.9447 -0.4644 0.3516 0.3596 0.8286 -0.4442 2.7984 1.8997 3.1787 1.5499 -0.6835 0.4352 -0.5999 1.9965 -1.4294 -1.9399 -2.2038 -2.6174 -1.7031 -2.6832 -2.4451 -1.3598 0.6814 1.2176 -0.258 -0.0048 1.5995 1.2657 -0.8114 3.7192 2.2907 1.0115 2.4377 3.8485 3.718 -1.4351 2.0292 2.2572 -0.3052 0.2746 -0.7055 -0.303 -1.7982 -2.3896 -2.6098 -1.1163 -3.5915 -1.3209 -3.2517 -2.8295 1.4975 -0.8148 -0.5969 -0.8279 -1.5555 0.4299 0.1575 1.1805 2.5459 -0.6123 -0.298 0.944 -0.7076 1.3514 -0.1505 0.9568 0.0597 -1.0708 -0.8848 0.7358 0.6042 0.9617 -0.4807 -0.7316 -1.1958 1.0109 1.1079 0.5791 1.3142 3.1322 2.4591 3.1062 -1.5946 -0.1139 -1.1394 0.8253 1.7865 -1.5739 0.1229 -0.6176 -0.6993 1.9844 0.8255 1.2881 -0.8083 -0.3718 -1.8611 1.0413 1.3919 0.6675 1.44 0.498 -1.3592 -2.1759 -1.0825 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395D29D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 26.394 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.735 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17240486901571437753 10688039 33 17749668485383254572 10692045 39 18343026579358083815 12422481 6 18335696118287934821 12661589 4 14346945104557879417 12717326 135 15794516831921575349 12778500 126 17989489606537125336 13075007 39 17749398095342614032 13533116 47 18411418436136853888 13899415 154 18334867078331590454 14020679 6 17822292422225201026 14251764 30 14201659975432277608 14251764 75 18196936780437455976 15420108 30 18129090281542562782 16760501 71 18410291427970063155 17810953 82 18341894130058455948 20429552 37 18334572425846153900 21298829 104 18272929470803956032 25147074 1 18201710812970841423 3680242 22 18341337751168121113 394071 54 18341615880164841451 5104073 3 18337124431965264011 513532 50 17917439739466908598 5951187 136 17131838719933659408 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.43 17.88 3.68 1.54 27.6 0.59 -0.55 2.66 -9.68 -5.78 0.7 1.09 0.35 -1.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 901.805 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 284.5 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 63 129 159 135 116 39 163 145 165 16 121 108 110 33 83 154 139 52 62 146 166 9 99 168 144 136 60 50 71 101 134 22 100 102 133 54 34 161 167 68 11 98 55 147 131 106 28 17 97 32 15 84 10 162 37 171 24 113 41 88 164 19 153 45 20 42 119 49 124 36 126 86 90 4 31 21 56 118 112 82 115 51 79 29 120 140 12 127 107 30 155 72 26 77 27 65 53 40 170 74 78 137 143 14 109 157 130 160 152 75 138 158 76 125 114 111 5 93 169 23 105 70 61 64 69 8 7 59 95 104 80 2 123 128 35 25 46 18 67 3 150 57 43 132 38 141 96 156 151 122 87 117 91 103 47 85 6 94 89 148 92 48 73 81 13 66 58 44 149 142 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.68 11 0.14 12 0.06 13 -0.29 14 -0.15 15 -0.29 16 0.28 17 0.66 18 -0.15 19 -0.29 2 -0.68 20 0.28 21 -0.29 22 -0.15 23 -0.29 24 -0.15 3 -0.65 32 0.15 39 0.4 4 -0.57 40 0.4 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 5 0.28 50 0.15 51 0.15 52 0.15 53 0.15 54 0.5 6 0.42 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 8 hydrophobe 3 3 4 17 anion 4 10 11 12 13 hydrophobe 24 2 0 2 5 5 0 0 1 1