32414 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 8 8 7 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 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 10 16 10 7 8 26 5 6 9 10 7 18 19 8 20 21 22 23 24 25 11 12 13 27 14 28 15 29 15 30 31 17 32 33 34 35 36 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 -0.3454 -1.5318 -3.1179 -0.5023 -1.1638 -1.0944 -2.6905 -2.6235 1.033 -0.8677 1.7507 1.6977 3.143 3.0902 3.813 -0.6164 0.0263 -0.8154 -0.8928 -0.7919 -0.688 -3.1262 -3.0748 -2.9445 -3.0909 -4.1364 1.2508 1.1904 3.706 3.6127 4.8972 -1.6997 -0.2036 -0.1611 1.1079 -0.3634 1.8336 1.0066 -1.8332 -0.5052 -0.6131 -1.6221 -0.7083 -1.6961 -0.5921 0.8494 -0.487 -0.7754 -0.5657 -0.8541 -0.7494 3.1718 4.1402 -1.5247 0.2298 -1.4971 -2.5928 0.2275 -0.8547 -2.5749 -0.8334 -1.876 -0.3376 -0.8518 -0.4825 -0.9942 -0.8095 3.3349 3.3238 5.1754 3.976 3.9873 -0.1906 1.6108 -0.494 0.0209 -1.3782 0.9203 -1.3205 0.8721 -0.0026 0.5952 1.1858 -1.2122 1.1646 -1.2334 -0.045 0.2383 -0.7316 -1.8838 -2.0266 1.9679 0.602 -0.9507 -2.3362 1.4434 1.3575 -0.482 2.1385 -2.1666 2.0896 -2.1752 -0.0617 0.2617 1.2418 -0.4332 -0.7796 -1.7434 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007E9E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.3915 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17473820010087783221 10989021 7 18341335599220473216 11578080 2 17388551672658098461 12423570 1 10587585943879363179 12491281 212 15864062144378535199 13538477 17 18114753607493103354 13681431 1 18196927992596498309 14181834 199 17770198772418192765 14614273 12 18057317288789774670 14817 1 9752255259093599529 15490181 7 17763470508517248563 15906896 17 18046632200579060705 16945 1 18266186028029248706 17357779 13 17845350237721429341 17844478 74 17703794725547462778 1813 80 18271813470422132071 18785283 64 17539127663772867265 19868273 325 18412830178827463018 200 152 17821726148162212354 20361792 2 18342454893393898175 20600515 1 18266721644858434106 20711985 344 18339637819985830058 21296965 12 17763473811262943417 21304303 282 17469839378573968348 21524375 3 17474672749985000808 22112679 90 18195836082902626053 2306618 200 17603584084750941222 23402539 116 18271232889728401758 23419403 2 17769614837429013489 23557571 272 18342171138295760404 23559900 14 18187908587714719386 25 1 12613297734078750582 2748010 2 18269536368792582113 6442390 28 17551813425207461801 7364860 26 17906737255915932461 81228 2 18341052904436101465 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 333.13 4.81 3.26 1.47 3.1 5.72 -0.06 -3.33 -0.36 -1.88 -0.29 -0.01 -0.29 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 695.365 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 187.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 24 57 50 28 23 47 74 5 14 42 29 15 8 32 70 34 27 49 73 22 64 72 51 55 43 71 56 9 63 40 46 10 45 35 2 3 54 66 33 69 41 11 59 12 44 65 60 25 16 13 7 61 39 21 48 38 52 31 58 62 6 19 68 36 17 20 30 4 26 67 53 18 37 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.43 10 0.66 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.28 2 -0.57 26 0.36 27 0.15 28 0.15 29 0.15 3 -0.9 30 0.15 31 0.15 4 0.2 7 0.27 8 0.27 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 cation 1 3 donor 6 3 4 5 6 7 8 rings 6 9 11 12 13 14 15 rings 17 0 0 0 0 0 0 0 1 1