60379955 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 9 9 9 8 8 8 7 7 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 2 3 4 4 5 5 6 7 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 17 17 18 19 19 20 21 21 22 22 23 23 24 25 25 25 26 26 26 15 15 15 16 19 20 25 16 9 10 12 10 11 11 13 15 14 16 27 28 17 29 18 30 18 31 32 20 21 22 23 33 24 34 24 35 36 26 37 38 39 40 41 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 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 -3.7436 -2.5961 -1.5744 1.7293 3.3264 0.6305 -1.8134 -3.7703 -2.2074 -2.7793 -3.4313 -0.5934 -1.6159 -4.1203 -2.6743 0.6248 -2.3155 -3.5456 2.9201 3.7065 3.32 4.8928 4.5065 5.293 3.1148 2.7161 -0.4677 -0.6833 -0.6607 -5.0765 -1.8926 -4.0655 2.7121 5.5286 4.8184 6.2188 2.3177 4.0268 2.5366 1.8076 3.4996 -3.2174 -2.9072 -3.0951 -0.8875 1.4065 -0.1577 -0.2002 -0.4391 1.0693 -1.0656 0.8935 -0.5553 2.3181 2.0196 -2.5258 -0.4943 3.4278 3.2835 -0.8688 0.2824 -2.0134 0.2889 -2.0069 -0.8557 2.5831 3.7174 0.1517 -1.5609 2.4334 1.918 4.4213 4.1649 -2.9135 1.1691 -2.8985 -0.8522 2.4002 2.8684 4.6357 3.4617 3.9062 0.2721 -1.5485 0.3554 -1.0165 -0.9115 0.9141 -0.4653 0.5613 -0.1282 -0.0326 0.5114 -1.1547 -0.3219 0.9927 -0.2335 -0.2623 0.1635 0.8094 -0.2865 -0.2426 0.4029 0.4911 1.1365 1.1806 -0.1336 -1.0534 -1.982 -1.5699 -0.8215 1.4959 0.0355 1.1759 0.3722 0.5233 1.6725 1.7484 0.5964 0.4015 -0.4873 -1.6086 -1.7947 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0399533300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.4614 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.554 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18270667676912869370 10616163 171 18341055206538500630 10721379 63 15756497231155069783 11405975 8 18409729534868454962 11552529 35 18337665416438003366 12107183 9 18048591517763301666 12173636 292 18268431231216623477 12633257 1 18336829689037932124 12788726 201 18265908019186669663 12925494 130 17330564142327252281 12978246 48 18339086977572246264 13004483 165 18269268131527790951 13140716 1 18410856589736222153 13583140 156 17604148112788801937 14178342 30 18410288091007405486 14289901 80 18337111262809284274 14341114 176 18409732837803657552 14790565 3 18340781334530337793 16110190 28 18337390436200716008 16728300 4 16956745620114409233 16992727 255 18266999715049835661 17492 89 18409731785484643482 19050596 39 18408322215761538526 19930381 70 17762055840705945281 20715895 44 17909549458800036281 21033648 29 17841974625360568296 23227448 37 18412547591539021653 23557571 272 17988652869498200100 23558518 356 18335140929139606546 23559900 14 18057901160009274678 23598288 3 18202559618155230852 312423 11 18261678172479840558 5104073 3 18338785759437588682 5309563 4 17618512420325157051 5312544 6 17901389210216351532 5924683 9 18342727529475879439 6371009 1 18267579109811150461 6823239 73 18058190374733096828 7097593 13 18261671450845609022 9981440 41 18049729512603992001 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.68 10.4 4.46 1.09 6.93 1.07 -0.06 0.33 3.44 -3.04 -0.54 0.27 -0.04 -2.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1054.969 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 268.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 108 41 54 105 77 116 75 36 118 50 32 114 44 111 9 94 40 52 60 6 76 17 16 115 49 107 46 85 69 81 98 79 100 67 84 104 27 74 61 24 35 72 113 90 58 45 78 37 53 42 33 101 80 34 97 117 95 65 28 31 4 12 103 20 89 47 109 110 92 51 56 87 3 93 86 106 64 18 88 25 11 59 14 99 73 2 57 112 7 63 91 19 13 39 8 55 83 102 10 96 71 22 30 70 21 26 23 62 5 38 15 82 68 48 43 29 66 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.34 10 0.01 11 0.23 12 0.32 13 -0.15 14 -0.15 15 1.2 16 0.66 17 -0.15 18 -0.15 19 0.08 2 -0.34 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.23 5 -0.36 6 -0.57 7 0.05 8 -0.57 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 5 acceptor 1 6 acceptor 3 7 8 10 cation 5 7 8 9 10 11 rings 6 19 20 21 22 23 24 rings 6 9 11 13 14 17 18 rings 26 0 0 0 0 0 0 0 1 1