49202031 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 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 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 9 10 10 10 10 11 11 11 12 12 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 2 3 5 12 13 8 32 9 13 33 16 26 9 14 15 11 13 28 29 16 30 31 19 20 17 34 18 35 21 18 36 37 22 38 23 39 25 40 24 41 24 42 43 27 44 27 45 46 2 2 1 1 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 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 -1.9003 -1.4528 -2.8804 1.2768 -0.5237 0.6142 3.6154 -0.6968 -0.1336 1.9637 3.4138 -2.557 1.2417 -1.439 -0.3127 3.5411 -1.6181 -1.0549 -3.4949 -2.1339 3.5759 -4.0096 -2.6485 -3.5864 3.6951 3.7304 3.7745 1.9378 1.42 3.9251 3.9461 0.3723 0.6907 -1.8695 0.0857 -2.1924 -1.195 -3.8408 -1.3971 3.5107 -4.7396 -2.3168 -3.9864 3.7246 3.7867 3.8664 1.1553 2.4969 0.4992 -1.5471 0.1425 -0.4443 -0.5688 -1.1345 -1.4095 0.7183 0.7253 1.2162 -0.5574 -2.113 -2.663 0.6632 -3.3667 -3.6416 0.2692 2.2085 1.842 0.3147 2.2541 1.3071 1.7505 -0.6181 0.5007 0.7877 1.5889 1.6186 -0.1347 0.6113 0.4552 -1.9271 -2.9572 -4.1301 -4.6183 -0.5115 2.9498 2.8122 -0.4228 3.025 1.342 2.6514 -1.6161 0.4054 1.9047 2.229 2.7487 -2.8204 1.6995 -0.8488 0.0415 1.0775 -0.1686 -2.4997 -2.0122 0.2621 -2.0945 1.7387 -0.7535 -0.51 1.1538 -0.0923 -0.1495 -0.622 0.2172 -1.4451 -1.9176 -2.3292 1.5994 1.3877 2.2037 -3.5934 -2.1136 -2.3911 -2.4391 1.519 -0.382 2.7185 -1.7135 1.6704 -0.5464 0.5216 -0.326 -0.2634 -1.7657 -2.607 -3.3383 2.2049 1.8096 3.2795 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02EEC36F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.4511 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.694 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17329210823347210733 11399939 17 11317164733002773801 11595378 159 17971772191988919122 121448 382 18271231764588992171 12156800 1 16670992770436222237 12160290 23 18266474271991241831 12422481 6 17604164627460372841 12596599 1 13542204774455804680 12788726 201 17605841549373756363 13149001 5 17912617371387872777 13583140 156 18269264824470986296 14251764 3 18411131407571984252 14415361 192 17398390213745950989 17349148 13 18272932696055012252 17492 54 16772078519119321612 17974551 9 15574722373784548612 18981168 100 17773619250350475494 20197701 30 18044347514216731231 20429585 67 16916779756009756895 20600515 1 17907307902778374243 21033648 29 18188481381295540784 22907989 373 17987246714232546904 23419403 2 17696464457919062689 23598288 3 17241058707082720467 238 59 16630526254472607980 3493558 16 18044909343316115995 35225 105 18337106860420190126 445580 2 16952523585953649410 469060 322 18116728485518060387 57527585 21 17273986911297740241 7097593 13 15068638092325638172 81228 2 17904519463759396107 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 526.95 7.37 3.38 3.04 4.37 2.24 -0.5 -3.95 -1.42 -2.74 1.08 0.51 -0.48 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1117.069 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.4 Conformer RMSD 7 2010.09.21 1.2 Diverse Conformer ID List 6 2012.02.08 1 15 35 25 91 110 133 37 49 90 145 12 84 34 147 26 56 50 120 4 104 52 93 107 60 32 156 112 79 9 126 67 108 78 76 144 81 6 17 47 18 143 115 140 64 59 138 24 96 119 39 48 85 10 134 41 53 33 5 122 61 149 75 105 94 136 46 153 117 22 155 36 114 121 43 23 116 111 129 103 99 69 89 137 106 71 14 7 130 152 125 135 154 141 44 70 72 80 146 2 16 11 58 123 74 83 51 3 27 139 62 66 68 57 73 132 63 157 118 113 87 31 77 28 20 127 8 86 13 82 100 98 151 95 142 54 124 128 101 88 21 30 109 148 97 45 131 102 38 55 42 65 29 40 92 150 19 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 1.45 10 0.06 11 0.14 12 -0.01 13 0.57 14 -0.15 15 -0.15 16 0.17 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 -0.15 3 -0.65 32 0.42 33 0.37 34 0.15 35 0.15 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 44 0.15 45 0.15 46 0.15 5 -0.76 6 -0.55 7 -0.62 8 0.2 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 6 12 19 20 22 23 24 rings 6 7 16 21 25 26 27 rings 6 8 9 14 15 17 18 rings 27 0 0 0 0 0 0 0 1 4