PC-Compounds ::= { { id { id cid 69081207 }, atoms { aid { 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 }, element { cl, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27 }, aid2 { 25, 14, 9, 10, 12, 14, 16, 44, 6, 11, 14, 28, 7, 29, 30, 8, 31, 32, 9, 33, 34, 35, 36, 13, 37, 38, 16, 18, 17, 39, 40, 15, 41, 42, 17, 19, 20, 43, 21, 45, 23, 24, 22, 46, 22, 47, 48, 25, 49, 26, 50, 27, 27, 51, 52 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 11, bottom 14, below 28, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 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 }, conformers { { x { { 85437, 10, -4 }, { -47834, 10, -4 }, { 1547, 10, -3 }, { -65308, 10, -4 }, { -47086, 10, -4 }, { -33378, 10, -4 }, { -22392, 10, -4 }, { -8565, 10, -4 }, { 2339, 10, -4 }, { 25165, 10, -4 }, { -57451, 10, -4 }, { 20264, 10, -4 }, { 38346, 10, -4 }, { -53027, 10, -4 }, { 43165, 10, -4 }, { -67933, 10, -4 }, { 34651, 10, -4 }, { -5782, 10, -3 }, { 57274, 10, -4 }, { -78996, 10, -4 }, { -68918, 10, -4 }, { -79412, 10, -4 }, { 63935, 10, -4 }, { 63886, 10, -4 }, { 77209, 10, -4 }, { 77159, 10, -4 }, { 83821, 10, -4 }, { -46843, 10, -4 }, { -31101, 10, -4 }, { -33129, 10, -4 }, { -24193, 10, -4 }, { -22583, 10, -4 }, { -6832, 10, -4 }, { -8414, 10, -4 }, { 171, 10, -4 }, { 1928, 10, -4 }, { 21423, 10, -4 }, { 26951, 10, -4 }, { 19195, 10, -4 }, { 14277, 10, -4 }, { 45865, 10, -4 }, { 36914, 10, -4 }, { 37698, 10, -4 }, { -71529, 10, -4 }, { -49792, 10, -4 }, { -87067, 10, -4 }, { -69468, 10, -4 }, { -87932, 10, -4 }, { 5909, 10, -3 }, { 58981, 10, -4 }, { 82303, 10, -4 }, { 94161, 10, -4 } }, y { { 25826, 10, -4 }, { -27369, 10, -4 }, { -9575, 10, -4 }, { -13144, 10, -4 }, { -323, 10, -3 }, { -532, 10, -4 }, { -7995, 10, -4 }, { -4988, 10, -4 }, { -12742, 10, -4 }, { -20166, 10, -4 }, { 6892, 10, -4 }, { 3398, 10, -4 }, { -1737, 10, -3 }, { -16335, 10, -4 }, { -3139, 10, -4 }, { 478, 10, -4 }, { 6316, 10, -4 }, { 20554, 10, -4 }, { -42, 10, -4 }, { 7233, 10, -4 }, { 27641, 10, -4 }, { 21035, 10, -4 }, { 10237, 10, -4 }, { -7409, 10, -4 }, { 13146, 10, -4 }, { -4498, 10, -4 }, { 5778, 10, -4 }, { -3915, 10, -4 }, { 10195, 10, -4 }, { -336, 10, -3 }, { -18794, 10, -4 }, { -5085, 10, -4 }, { 581, 10, -3 }, { -7621, 10, -4 }, { -23418, 10, -4 }, { -10886, 10, -4 }, { -29903, 10, -4 }, { -20954, 10, -4 }, { 4118, 10, -4 }, { 11431, 10, -4 }, { -24419, 10, -4 }, { -19413, 10, -4 }, { 16661, 10, -4 }, { -19789, 10, -4 }, { 25696, 10, -4 }, { 2115, 10, -4 }, { 38392, 10, -4 }, { 26761, 10, -4 }, { 15967, 10, -4 }, { -15403, 10, -4 }, { -10215, 10, -4 }, { 7936, 10, -4 } }, z { { 9107, 10, -4 }, { 1026, 10, -4 }, { 3405, 10, -4 }, { -5603, 10, -4 }, { 5812, 10, -4 }, { -152, 10, -4 }, { 7426, 10, -4 }, { 1603, 10, -4 }, { 8978, 10, -4 }, { 636, 10, -3 }, { 1843, 10, -4 }, { 8417, 10, -4 }, { -1019, 10, -4 }, { 292, 10, -4 }, { 688, 10, -4 }, { -4721, 10, -4 }, { 5085, 10, -4 }, { 3936, 10, -4 }, { -2651, 10, -4 }, { -947, 10, -3 }, { -776, 10, -4 }, { -7426, 10, -4 }, { 4024, 10, -4 }, { -12479, 10, -4 }, { 875, 10, -4 }, { -1563, 10, -3 }, { -8951, 10, -4 }, { 16752, 10, -4 }, { 264, 10, -4 }, { -10757, 10, -4 }, { 7026, 10, -4 }, { 18001, 10, -4 }, { 2275, 10, -4 }, { -905, 10, -3 }, { 759, 10, -3 }, { 19788, 10, -4 }, { 2963, 10, -4 }, { 1717, 10, -3 }, { 1932, 10, -3 }, { 3985, 10, -4 }, { 2741, 10, -4 }, { -11709, 10, -4 }, { 6366, 10, -4 }, { -10051, 10, -4 }, { 9105, 10, -4 }, { -14583, 10, -4 }, { 725, 10, -4 }, { -10993, 10, -4 }, { 11893, 10, -4 }, { -17959, 10, -4 }, { -233, 10, -2 }, { -11515, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041E187700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 649996, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35612, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 13118285875516475106", "10454371 7 18271811172826112489", "106641 1 9079110039341276366", "10669705 176 18341615901591958414", "10670039 82 16773801355572237921", "10835480 77 18409728452431227187", "11315181 36 17988927782466262123", "11386260 185 17703794747819248520", "11408170 132 18338803295609456406", "11409948 41 16486429681713266910", "11421887 45 18263064558397627125", "11456790 92 13912597278327663548", "11638347 137 11602816896289050296", "11991303 11 16702007712981039565", "12082328 90 18410855473572746439", "12166972 35 10879982580211590195", "125118 31 18187368770481735676", "12539765 74 17749401360373087010", "13383665 225 17896619310037403612", "13673619 4 13110962011468834850", "14251757 52 18334010597438541712", "14400156 413 17846777456240874144", "14933364 13 18411982455594601803", "150020 25 18202004335135118220", "15183329 4 18201438039286012235", "15198563 99 17846230904013847600", "15461852 350 17846774127376500839", "1577012 14 18260825986369932931", "15849732 13 18131634508493820780", "16989713 51 17845083160014023071", "16994733 274 18113898247375984016", "1754908 1 11746938702561415220", "1754911 235 18343584036222465604", "1818759 1 11887671801175336325", "18335252 114 17918275355593468448", "195137 175 18408889512253427425", "2026 5 12391526252200669660", "21150785 3 17346599677260791952", "21792934 111 18413099556189621848", "23559900 14 18272639165933348793", "23576562 1 17916291909251746037", "24771293 8 18114463448419912564", "25025965 108 7925330902638548297", "3178227 256 13334742327725492014", "4073 2 18113622274690840267", "44280117 145 18265615575069375935", "445580 37 18412830162133118033", "44802255 64 18273211985743228743", "4516262 110 17823126836641119407", "5219985 9 13973968701237653874", "5265222 85 18343018909111573727", "5758199 1 17749108885140560771", "5937810 71 18130794413139409809", "6328613 192 18409167684637463017", "636775 72 18333448742570574381", "6475588 51 18336825291129538901", "6691757 9 15430040993513425563", "68570916 9 11747523659753077274", "9980921 7 17822286831528501765" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54169, 10, -2 }, { 326, 10, -1 }, { 246, 10, -2 }, { 104, 10, -2 }, { 648, 10, -2 }, { 63, 10, -2 }, { -18, 10, -2 }, { 1828, 10, -2 }, { -854, 10, -2 }, { -205, 10, -2 }, { 31, 10, -2 }, { 111, 10, -2 }, { 1, 10, -2 }, { 168, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1154892, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3023, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 174, 112, 198, 42, 146, 175, 144, 187, 168, 123, 80, 169, 166, 108, 12, 213, 88, 98, 128, 195, 61, 6, 130, 1, 203, 191, 133, 36, 194, 223, 153, 224, 125, 171, 90, 134, 181, 94, 184, 111, 205, 87, 40, 190, 48, 57, 179, 138, 183, 226, 143, 150, 35, 152, 7, 204, 22, 173, 127, 29, 131, 49, 75, 73, 142, 154, 110, 156, 157, 188, 155, 163, 9, 140, 124, 52, 66, 74, 230, 145, 54, 76, 16, 81, 182, 158, 39, 210, 84, 64, 208, 31, 21, 58, 151, 129, 193, 107, 212, 207, 122, 10, 92, 53, 102, 135, 96, 119, 63, 101, 37, 56, 192, 100, 126, 91, 200, 113, 141, 51, 55, 60, 20, 93, 209, 24, 189, 120, 68, 222, 33, 221, 72, 86, 136, 103, 167, 97, 218, 109, 38, 197, 170, 43, 62, 41, 106, 17, 11, 137, 214, 19, 148, 172, 199, 165, 3, 121, 117, 180, 211, 202, 161, 25, 59, 159, 105, 26, 30, 132, 99, 228, 50, 206, 5, 95, 116, 82, 215, 160, 185, 8, 164, 13, 34, 139, 114, 79, 44, 186, 46, 23, 83, 219, 147, 104, 178, 225, 28, 4, 70, 217, 118, 216, 15, 27, 196, 71, 77, 227, 149, 67, 177, 78, 220, 32, 201, 65, 14, 69, 89, 18, 85, 162, 176, 45, 115, 47, 229 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.18", "10 0.27", "11 -0.14", "12 0.41", "13 0.14", "14 0.57", "15 -0.17", "16 0.12", "17 -0.29", "18 -0.15", "19 0.03", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.18", "26 -0.15", "27 -0.15", "3 -0.81", "4 -0.55", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.2", "50 0.15", "51 0.15", "52 0.15", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 2 acceptor", "1 3 cation", "1 4 donor", "5 4 5 11 14 16 rings", "6 11 16 18 20 21 22 rings", "6 19 23 24 25 26 27 rings", "6 3 10 12 13 15 17 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }