PC-Compounds ::= { { id { id cid 3082 }, 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 }, element { s, s, p, o, o, o, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 3, 8, 3, 4, 5, 10, 11, 9, 9, 12, 15, 9, 13, 14, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 215, 10, -4 }, { 34148, 10, -4 }, { 2012, 10, -3 }, { 23847, 10, -4 }, { 19442, 10, -4 }, { -29018, 10, -4 }, { -3129, 10, -3 }, { -9944, 10, -4 }, { -24352, 10, -4 }, { 25605, 10, -4 }, { 16398, 10, -4 }, { -45171, 10, -4 }, { -8855, 10, -4 }, { -6718, 10, -4 }, { -26419, 10, -4 }, { 24564, 10, -4 }, { 18101, 10, -4 }, { 35622, 10, -4 }, { 8662, 10, -4 }, { 12768, 10, -4 }, { 25435, 10, -4 }, { -45573, 10, -4 }, { -50122, 10, -4 }, { -50108, 10, -4 } }, y { { 1939, 10, -4 }, { -4721, 10, -4 }, { -126, 10, -3 }, { 11262, 10, -4 }, { -12963, 10, -4 }, { 15861, 10, -4 }, { -7256, 10, -4 }, { 2305, 10, -4 }, { 4553, 10, -4 }, { 24285, 10, -4 }, { -26332, 10, -4 }, { -7672, 10, -4 }, { -7079, 10, -4 }, { 10473, 10, -4 }, { -16118, 10, -4 }, { 31527, 10, -4 }, { 2645, 10, -3 }, { 25197, 10, -4 }, { -26661, 10, -4 }, { -31589, 10, -4 }, { -31312, 10, -4 }, { -9857, 10, -4 }, { 1859, 10, -4 }, { -15687, 10, -4 } }, z { { -92, 10, -2 }, { -15672, 10, -4 }, { -2398, 10, -4 }, { 7438, 10, -4 }, { 9002, 10, -4 }, { 486, 10, -4 }, { -309, 10, -4 }, { 5706, 10, -4 }, { 1762, 10, -4 }, { 2113, 10, -4 }, { 5382, 10, -4 }, { -4311, 10, -4 }, { 11221, 10, -4 }, { 12231, 10, -4 }, { 649, 10, -4 }, { 10231, 10, -4 }, { -5526, 10, -4 }, { -2158, 10, -4 }, { -2326, 10, -4 }, { 14249, 10, -4 }, { 1784, 10, -4 }, { -1501, 10, -3 }, { -2306, 10, -4 }, { 1234, 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 "00000C0A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 80017, 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 { 10148, 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 { "12616999 72 17385450941940024447", "12932764 1 18337399244682547093", "14251717 144 18336260231934412786", "17041 50 18129670673194538444", "170605 34 18200874097132185864", "177051 138 17917713500239249887", "18186145 218 18341614789517220961", "20339313 130 16916798348770232764", "20645477 70 18273213114659763471", "21524375 3 18055911241589640888", "23526113 38 18197243432754854294", "3248919 1 17167868556049521113", "3286 77 18260819385078817866", "58051976 100 18411419467382068469", "58051976 378 18268705193825930765", "581208 293 18335133241111164713", "6333272 397 18264204901418375800", "7364860 26 18411697664887489842", "8030462 33 18260274027263799199", "81539 233 18266170811092390612" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23591, 10, -2 }, { 718, 10, -2 }, { 221, 10, -2 }, { 111, 10, -2 }, { 689, 10, -2 }, { 12, 10, -2 }, { -27, 10, -2 }, { 29, 10, -2 }, { -156, 10, -2 }, { -179, 10, -2 }, { 69, 10, -2 }, { -9, 10, -1 }, { 21, 10, -2 }, { -2, 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 { 395769, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1627, 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 { 1, 28, 13, 3, 69, 91, 82, 10, 11, 71, 34, 84, 14, 88, 80, 9, 37, 85, 47, 12, 27, 90, 40, 7, 89, 68, 56, 5, 17, 25, 79, 66, 36, 42, 53, 77, 21, 23, 46, 51, 65, 31, 72, 32, 83, 74, 33, 86, 59, 49, 39, 73, 58, 2, 57, 67, 78, 22, 8, 45, 48, 44, 62, 19, 55, 63, 81, 76, 61, 15, 52, 43, 60, 30, 29, 41, 6, 75, 18, 92, 50, 35, 64, 54, 20, 24, 16, 26, 38, 70, 87, 4 } } } } }, 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 -0.48", "10 0.28", "11 0.28", "12 0.3", "15 0.37", "2 -0.68", "3 1.47", "4 -0.55", "5 -0.55", "6 -0.57", "7 -0.73", "8 0.29", "9 0.57" } }, { 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 { 6, 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 { "2", "1 6 acceptor", "1 7 donor" } } }, count { heavy-atom 12, 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 2 } } }