PC-Compounds ::= { { id { id cid 24841765 }, 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 }, element { cl, cl, s, p, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18 }, aid2 { 10, 16, 4, 5, 6, 7, 8, 12, 13, 9, 19, 20, 10, 11, 14, 15, 21, 17, 22, 23, 18, 24, 25, 16, 26, 16, 27, 28, 29, 30, 31, 32, 33 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 17079, 10, -4 }, { 58077, 10, -4 }, { -28001, 10, -4 }, { -22716, 10, -4 }, { -6776, 10, -4 }, { -26864, 10, -4 }, { -28569, 10, -4 }, { 1767, 10, -4 }, { 15838, 10, -4 }, { 23463, 10, -4 }, { 2127, 10, -3 }, { -40422, 10, -4 }, { -24257, 10, -4 }, { 36522, 10, -4 }, { 34329, 10, -4 }, { 41954, 10, -4 }, { -41511, 10, -4 }, { -31181, 10, -4 }, { -1589, 10, -4 }, { 1097, 10, -4 }, { 15463, 10, -4 }, { -46531, 10, -4 }, { -4395, 10, -3 }, { -26736, 10, -4 }, { -13411, 10, -4 }, { 42487, 10, -4 }, { 38432, 10, -4 }, { -5187, 10, -3 }, { -35316, 10, -4 }, { -37877, 10, -4 }, { -28072, 10, -4 }, { -2888, 10, -3 }, { -42055, 10, -4 } }, y { { -16948, 10, -4 }, { 84, 10, -4 }, { -7237, 10, -4 }, { -1639, 10, -4 }, { -1694, 10, -4 }, { 13449, 10, -4 }, { -10383, 10, -4 }, { 7573, 10, -4 }, { 5416, 10, -4 }, { -5409, 10, -4 }, { 14583, 10, -4 }, { 16479, 10, -4 }, { -23762, 10, -4 }, { -7066, 10, -4 }, { 12926, 10, -4 }, { 2101, 10, -4 }, { 31074, 10, -4 }, { -29548, 10, -4 }, { 17742, 10, -4 }, { 6465, 10, -4 }, { 23062, 10, -4 }, { 14473, 10, -4 }, { 10186, 10, -4 }, { -29662, 10, -4 }, { -23936, 10, -4 }, { -155, 10, -2 }, { 20148, 10, -4 }, { 33759, 10, -4 }, { 3321, 10, -3 }, { 37488, 10, -4 }, { -3989, 10, -3 }, { -23636, 10, -4 }, { -29289, 10, -4 } }, z { { 19415, 10, -4 }, { -11003, 10, -4 }, { 23298, 10, -4 }, { 54, 10, -2 }, { 2142, 10, -4 }, { 945, 10, -4 }, { -7008, 10, -4 }, { 8633, 10, -4 }, { 3889, 10, -4 }, { 8276, 10, -4 }, { -5112, 10, -4 }, { -1879, 10, -4 }, { -8846, 10, -4 }, { 3661, 10, -4 }, { -9725, 10, -4 }, { -5338, 10, -4 }, { -5746, 10, -4 }, { -21002, 10, -4 }, { 6307, 10, -4 }, { 19508, 10, -4 }, { -8648, 10, -4 }, { 6973, 10, -4 }, { -10104, 10, -4 }, { 25, 10, -4 }, { -10282, 10, -4 }, { 7077, 10, -4 }, { -16736, 10, -4 }, { -7999, 10, -4 }, { -1452, 10, -3 }, { 2351, 10, -4 }, { -22718, 10, -4 }, { -29927, 10, -4 }, { -19731, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017B0E2500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 213819, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5074, 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 { "10680689 15 18411990182082550832", "11578080 2 18058151977103686465", "11796584 16 17775011146536313606", "12173636 292 17821734952823570235", "12346177 29 17846774131022770615", "12500047 106 18272927194059526829", "12788726 201 18338503232178318883", "12932764 1 18342178911706518777", "14251751 93 18412550924259511535", "15842332 3 18115565089982293043", "16752209 62 18058149756927113431", "167882 2 17981608161313481839", "18186145 218 16443065002256995776", "20600515 1 17488441036440842008", "20602899 9 17703788098961122583", "20645476 183 18409727327355270461", "20871999 31 18342172293098585831", "21524375 3 18191014604984159505", "21709351 56 18187087273776747412", "23402539 116 18113905970502537868", "23402655 69 18260552195385048684", "23503958 8 17203057377656341646", "23557571 272 17844508071712084137", "23559900 14 17775000185716230104", "23598288 3 18408605855628379419", "23598291 2 18189036651515023379", "25 1 17530687597996099376", "5104073 3 17458630012553991888", "53748568 43 18407757040735405162", "543358 83 17968941855991054888", "58051976 100 18410291432507221005", "59027123 10 18337394941019919236", "59755656 520 17346330250205482011", "603831 33 18263914596025847235", "633830 44 17894639158119907062", "7615 1 18043223856214148075" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36426, 10, -2 }, { 1028, 10, -2 }, { 277, 10, -2 }, { 182, 10, -2 }, { 659, 10, -2 }, { 12, 10, -2 }, { 29, 10, -2 }, { 265, 10, -2 }, { -374, 10, -2 }, { -456, 10, -2 }, { -134, 10, -2 }, { -119, 10, -2 }, { -154, 10, -2 }, { -157, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 683404, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2305, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 53, 171, 105, 91, 165, 152, 7, 14, 173, 71, 75, 30, 137, 27, 128, 15, 103, 2, 59, 135, 129, 68, 163, 164, 29, 149, 110, 78, 61, 3, 155, 147, 87, 35, 113, 151, 86, 106, 134, 73, 175, 132, 146, 11, 153, 178, 76, 167, 84, 32, 83, 154, 94, 177, 150, 157, 143, 176, 123, 85, 25, 4, 67, 104, 111, 36, 116, 18, 114, 23, 118, 170, 66, 115, 44, 108, 131, 90, 63, 96, 180, 97, 179, 72, 169, 34, 120, 79, 145, 19, 38, 52, 6, 117, 40, 160, 5, 142, 70, 95, 16, 121, 144, 122, 125, 12, 159, 60, 88, 31, 168, 22, 8, 124, 102, 17, 77, 98, 24, 82, 133, 39, 172, 130, 43, 141, 20, 28, 139, 56, 92, 9, 55, 138, 54, 80, 62, 99, 57, 162, 13, 10, 37, 136, 49, 48, 50, 58, 109, 89, 112, 174, 51, 42, 100, 21, 81, 181, 41, 119, 46, 45, 65, 126, 140, 161, 107, 26, 47, 93, 69, 166, 156, 148, 158, 101, 64, 33, 127, 74 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.18", "10 0.18", "11 -0.15", "12 0.28", "13 0.28", "14 -0.15", "15 -0.15", "16 0.18", "2 -0.18", "21 0.15", "26 0.15", "27 0.15", "3 -0.68", "4 1.49", "5 -0.55", "6 -0.55", "7 -0.55", "8 0.42", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 7, 10, 0 } }, { 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 { "1", "6 9 10 11 14 15 16 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }