45883076 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 11 11 11 13 13 14 16 17 17 18 18 19 19 20 21 21 21 22 22 22 16 22 12 15 7 12 26 15 21 33 7 8 9 10 15 23 24 13 25 14 27 12 16 17 14 28 29 18 19 30 20 31 20 32 34 35 36 37 38 39 40 1 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 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 -1.6971 -0.7471 2.1601 0.2579 0.8652 2.5981 1.6405 2.1997 3.9548 2.0396 -2.1485 -0.8303 4.354 3.3964 1.7581 -2.5392 -3.0243 -3.8058 -4.2909 -4.6817 0.3025 -1.762 1.4255 3.0455 4.7141 0.0248 1.3657 5.4104 3.7087 -2.732 -4.1166 -4.9726 0.6201 -5.6677 0.9549 -0.6873 0.2245 -1.5367 -2.7511 -1.0151 -0.9755 2.6128 -2.3035 0.6899 -3.1789 0.0769 0.9789 -1.2212 0.3796 2.1837 0.9255 1.4857 1.5846 2.4866 -2.2739 -0.285 1.6156 -0.8054 1.0953 -0.1153 -4.2775 -0.6787 -1.0523 -1.6546 -0.313 -0.2067 2.9326 1.82 3.4237 2.5588 -1.7487 1.6322 -3.1025 -0.5208 -5.1459 -4.5014 -4.0201 0.3764 -0.9265 -1.2897 1.2346 0.6181 0.9105 -0.2755 -0.8058 -0.6314 -0.168 -1.2553 -0.5164 0.4106 -0.157 0.1061 0.0621 0.5257 -0.2497 0.4151 -0.9951 0.1493 -1.261 -0.6887 -0.0561 2.6279 -2.0137 -1.806 -0.87 -0.6926 0.7997 0.1526 0.9775 -1.4497 0.5904 -1.914 -1.7885 -0.8961 -0.1763 -0.4604 1.0032 2.8119 3.0258 3.1422 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 02BC1EC400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.1798 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18409454686889463132 10688039 33 17327177053243634378 10871710 139 16317259216604104564 11370993 70 18409443721584261727 12156800 1 17409044391361353250 12236239 1 16486980630563314885 12553582 1 17547584677711618590 12596599 1 17560540472092319454 12730499 353 18409169913693866965 12788726 201 17059501721304189361 138480 1 17979071583334701398 14178342 30 17983005662051274016 14251757 17 18189608355202559941 14659021 117 16536511060677945007 15375358 24 18261391178143256065 15635459 17 18411990143259046622 15852999 172 17967818236289651586 17134984 74 18055042576243841015 17138139 8 17270850039447326679 19930381 70 18339358544565417303 200 152 17775004604678791365 20567600 347 18040991851889165747 20645477 70 18272650125592863133 21285901 2 17822563911814216957 22393880 68 18412825767796018807 23558518 356 18190470354696125697 23559900 14 18335695001564860708 238 59 18411983542036867250 2871803 45 18342459231484973036 33824 294 18412261752875219948 463206 1 18199179784353174807 495365 180 18340750581667127729 5262128 65 17982174409480078351 59755656 215 18114733954440460795 6438718 38 11562386023620593771 7364860 26 18339075969892170070 9709674 26 18335143068165123615 9981440 41 18408878538379891136 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 425.18 8 3.74 1.34 2.6 4.03 0.73 -3.56 -1.71 -2.25 -0.03 0.86 0.27 1.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 900.971 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 237 Conformer RMSD 7 2010.05.05 0.8 Diverse Conformer ID List 6 2012.02.08 1 111 130 85 34 144 35 77 141 69 136 11 132 103 30 71 54 137 131 27 146 22 119 138 145 29 148 121 126 78 113 95 55 115 128 33 110 105 25 107 68 139 127 62 51 20 50 60 82 101 24 75 125 143 63 28 31 81 96 87 7 124 66 106 16 15 76 49 97 134 135 38 122 41 114 140 123 26 58 80 64 19 52 13 117 74 36 43 46 99 42 48 37 84 79 90 4 133 57 129 44 118 86 18 67 120 100 59 10 93 6 72 92 3 88 40 147 116 47 142 56 61 89 73 14 32 83 23 2 108 65 94 8 9 102 12 21 70 112 17 109 39 98 91 5 53 104 45 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 10 -0.15 11 0.09 12 0.54 13 -0.15 14 -0.15 15 0.57 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.3 22 0.28 25 0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 4 -0.55 5 -0.73 6 -0.14 7 0.12 8 0.2 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 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 11 16 17 18 19 20 rings 6 6 7 9 10 13 14 rings 22 0 0 0 0 0 0 0 1 4