PC-Compounds ::= { { id { id cid 5367980 }, 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 }, element { s, o, o, o, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 13, 13, 13 }, aid2 { 2, 7, 11, 5, 12, 12, 10, 12, 13, 24, 8, 9, 10, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 27 }, order { double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 7, bottom 11, below -1, parity any, type tetrahedral }, planar { left 5, ltop -1, lbottom 3, right 10, rtop 20, rbottom 7, parity opposite, type planar } }, 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 }, conformers { { x { { 31558, 10, -4 }, { 30658, 10, -4 }, { -143, 10, -2 }, { -26883, 10, -4 }, { -3711, 10, -4 }, { -3649, 10, -3 }, { 20765, 10, -4 }, { 26778, 10, -4 }, { 19777, 10, -4 }, { 7288, 10, -4 }, { 2077, 10, -3 }, { -2597, 10, -3 }, { -50239, 10, -4 }, { 27749, 10, -4 }, { 36749, 10, -4 }, { 20446, 10, -4 }, { 29658, 10, -4 }, { 15093, 10, -4 }, { 13609, 10, -4 }, { 7207, 10, -4 }, { 10558, 10, -4 }, { 24863, 10, -4 }, { 20993, 10, -4 }, { -34462, 10, -4 }, { -5391, 10, -3 }, { -51156, 10, -4 }, { -56063, 10, -4 } }, y { { -7574, 10, -4 }, { -17376, 10, -4 }, { -2733, 10, -4 }, { 8879, 10, -4 }, { 4288, 10, -4 }, { -6022, 10, -4 }, { 6629, 10, -4 }, { 13836, 10, -4 }, { 16149, 10, -4 }, { 893, 10, -4 }, { -13224, 10, -4 }, { 823, 10, -4 }, { -4567, 10, -4 }, { 7146, 10, -4 }, { 17788, 10, -4 }, { 22218, 10, -4 }, { 18617, 10, -4 }, { 25593, 10, -4 }, { 12343, 10, -4 }, { -6306, 10, -4 }, { -15159, 10, -4 }, { -22736, 10, -4 }, { -6337, 10, -4 }, { -1244, 10, -3 }, { -14377, 10, -4 }, { 2529, 10, -4 }, { -1077, 10, -4 } }, z { { -3149, 10, -4 }, { 8029, 10, -4 }, { 5629, 10, -4 }, { -9778, 10, -4 }, { -281, 10, -4 }, { 5161, 10, -4 }, { 1574, 10, -4 }, { 1366, 10, -3 }, { -10366, 10, -4 }, { 5606, 10, -4 }, { -16484, 10, -4 }, { -565, 10, -4 }, { 965, 10, -4 }, { 22293, 10, -4 }, { 11409, 10, -4 }, { 16792, 10, -4 }, { -14422, 10, -4 }, { -7315, 10, -4 }, { -1856, 10, -3 }, { 14007, 10, -4 }, { -13205, 10, -4 }, { -20038, 10, -4 }, { -24938, 10, -4 }, { 12762, 10, -4 }, { -2146, 10, -4 }, { -7289, 10, -4 }, { 9526, 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 "0051E8AC00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 198588, 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 { 25388, 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 { "12346645 6 17989205979776413560", "12616999 72 17988094377504307518", "12932764 1 17847060012535953333", "13296908 3 18334853909629245805", "14251717 144 17917997157017564751", "14252887 29 17988646255470246498", "15477762 27 18260832587887354958", "18186145 218 18335423439567399785", "20279233 1 18113902688387823275", "20339313 130 18341057349743167772", "20559304 39 17346606257145525328", "20645477 70 18201720656497507895", "20671657 53 18339367344810754546", "20871998 22 17773603715554200574", "21730867 7 18201718491912936448", "22485316 2 18131347557644764771", "23557571 272 18333449837596915381", "522135 26 18186805781266492419", "5374978 207 17632580457207172625" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24381, 10, -2 }, { 796, 10, -2 }, { 152, 10, -2 }, { 122, 10, -2 }, { 1132, 10, -2 }, { 12, 10, -2 }, { -22, 10, -2 }, { 15, 10, -1 }, { 82, 10, -2 }, { -188, 10, -2 }, { -1, 10, -1 }, { -74, 10, -2 }, { -3, 10, -2 }, { 35, 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 { 449932, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1561, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 196, 124, 18, 189, 188, 53, 31, 144, 167, 175, 192, 179, 16, 171, 89, 168, 72, 185, 191, 101, 181, 180, 49, 187, 98, 155, 66, 138, 33, 190, 174, 86, 153, 182, 159, 154, 8, 176, 103, 69, 178, 112, 21, 170, 97, 197, 58, 37, 15, 184, 28, 47, 25, 194, 162, 7, 59, 149, 61, 104, 172, 147, 140, 195, 183, 127, 81, 116, 75, 143, 54, 119, 87, 186, 70, 150, 123, 96, 173, 77, 5, 131, 134, 158, 145, 22, 129, 136, 71, 164, 157, 4, 80, 120, 51, 38, 161, 95, 50, 142, 92, 139, 23, 113, 106, 2, 152, 163, 45, 56, 78, 118, 40, 88, 148, 55, 65, 67, 133, 169, 130, 100, 108, 105, 122, 121, 156, 35, 36, 79, 160, 165, 39, 42, 43, 64, 24, 135, 62, 17, 137, 166, 151, 117, 9, 177, 12, 110, 30, 19, 60, 32, 90, 193, 84, 141, 27, 63, 82, 111, 102, 114, 10, 52, 109, 125, 83, 1, 34, 91, 41, 107, 46, 126, 13, 99, 85, 76, 57, 73, 48, 20, 11, 115, 74, 3, 132, 14, 44, 26, 94, 128, 146, 93, 29, 68 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 0.11", "10 0.33", "11 0.19", "12 0.78", "13 0.3", "2 -0.5", "20 0.06", "24 0.37", "3 -0.09", "4 -0.57", "5 -0.51", "6 -0.73", "7 0.25" } }, { 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 { 5, 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 { "5", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 7 8 9 hydrophobe" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }