PC-Compounds ::= { { id { id cid 9863194 }, 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, 53 }, element { o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 6, 11, 15, 45, 26, 5, 6, 7, 27, 8, 9, 28, 13, 14, 12, 29, 30, 10, 31, 32, 11, 15, 12, 17, 16, 33, 34, 35, 36, 37, 38, 39, 18, 19, 40, 41, 42, 43, 19, 44, 20, 21, 46, 47, 22, 23, 24, 48, 49, 25, 50, 51, 26, 52, 53 }, order { single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 7, bottom 6, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 8, bottom 9, below 28, parity clockwise, 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, 53 }, conformers { { x { { -9219, 10, -4 }, { -10003, 10, -4 }, { 48116, 10, -4 }, { -3041, 10, -3 }, { -2423, 10, -3 }, { -19668, 10, -4 }, { -42692, 10, -4 }, { -34629, 10, -4 }, { -11173, 10, -4 }, { -4847, 10, -3 }, { -4605, 10, -4 }, { -51912, 10, -4 }, { -25661, 10, -4 }, { -13169, 10, -4 }, { -506, 10, -3 }, { 7408, 10, -4 }, { -58172, 10, -4 }, { 6989, 10, -4 }, { 13186, 10, -4 }, { 26039, 10, -4 }, { 37776, 10, -4 }, { 47152, 10, -4 }, { 58493, 10, -4 }, { 54854, 10, -4 }, { 4313, 10, -3 }, { 4593, 10, -3 }, { -3398, 10, -3 }, { -21823, 10, -4 }, { -48379, 10, -4 }, { -39707, 10, -4 }, { -31588, 10, -4 }, { -3526, 10, -3 }, { -61897, 10, -4 }, { -3035, 10, -3 }, { -33113, 10, -4 }, { -17823, 10, -4 }, { -8219, 10, -4 }, { -5321, 10, -4 }, { -20428, 10, -4 }, { 12283, 10, -4 }, { -59471, 10, -4 }, { -68038, 10, -4 }, { -5449, 10, -3 }, { 11644, 10, -4 }, { -4269, 10, -4 }, { 26584, 10, -4 }, { 26335, 10, -4 }, { 6215, 10, -3 }, { 66783, 10, -4 }, { 6374, 10, -3 }, { 52331, 10, -4 }, { 33975, 10, -4 }, { 41152, 10, -4 } }, y { { -13599, 10, -4 }, { 26063, 10, -4 }, { -31442, 10, -4 }, { -9579, 10, -4 }, { 1704, 10, -4 }, { -19983, 10, -4 }, { -15442, 10, -4 }, { 13009, 10, -4 }, { 6318, 10, -4 }, { 8058, 10, -4 }, { -1535, 10, -4 }, { -4867, 10, -4 }, { -30429, 10, -4 }, { -27486, 10, -4 }, { 18282, 10, -4 }, { 2782, 10, -4 }, { 18382, 10, -4 }, { 22515, 10, -4 }, { 14799, 10, -4 }, { 19303, 10, -4 }, { 14305, 10, -4 }, { 10083, 10, -4 }, { 4792, 10, -4 }, { 2225, 10, -4 }, { -742, 10, -3 }, { -20838, 10, -4 }, { -4931, 10, -4 }, { -2288, 10, -4 }, { -21681, 10, -4 }, { -21838, 10, -4 }, { 19543, 10, -4 }, { 19179, 10, -4 }, { -811, 10, -3 }, { -25565, 10, -4 }, { -36764, 10, -4 }, { -36943, 10, -4 }, { -20694, 10, -4 }, { -34226, 10, -4 }, { -3348, 10, -3 }, { -3377, 10, -4 }, { 26248, 10, -4 }, { 14117, 10, -4 }, { 22958, 10, -4 }, { 3178, 10, -3 }, { 33799, 10, -4 }, { 16001, 10, -4 }, { 30265, 10, -4 }, { -4424, 10, -4 }, { 11958, 10, -4 }, { -1625, 10, -4 }, { 11775, 10, -4 }, { -3456, 10, -4 }, { -819, 10, -3 } }, z { { 15735, 10, -4 }, { -1253, 10, -3 }, { -9599, 10, -4 }, { 4021, 10, -4 }, { -449, 10, -3 }, { 8092, 10, -4 }, { -3189, 10, -4 }, { -6332, 10, -4 }, { 1619, 10, -4 }, { -9778, 10, -4 }, { 11193, 10, -4 }, { -8523, 10, -4 }, { 17666, 10, -4 }, { -3666, 10, -4 }, { -2484, 10, -4 }, { 16935, 10, -4 }, { -14716, 10, -4 }, { 3164, 10, -4 }, { 12932, 10, -4 }, { 18997, 10, -4 }, { 1161, 10, -3 }, { 5406, 10, -4 }, { -2284, 10, -4 }, { -16952, 10, -4 }, { -19055, 10, -4 }, { -1377, 10, -3 }, { 13365, 10, -4 }, { -1445, 10, -3 }, { 3797, 10, -4 }, { -11561, 10, -4 }, { -14563, 10, -4 }, { 2725, 10, -4 }, { -11334, 10, -4 }, { 26297, 10, -4 }, { 12758, 10, -4 }, { 21717, 10, -4 }, { -10675, 10, -4 }, { -23, 10, -4 }, { -9238, 10, -4 }, { 24462, 10, -4 }, { -7212, 10, -4 }, { -16809, 10, -4 }, { -23954, 10, -4 }, { -126, 10, -4 }, { -13873, 10, -4 }, { 29448, 10, -4 }, { 19403, 10, -4 }, { 2382, 10, -4 }, { -1915, 10, -4 }, { -22118, 10, -4 }, { -21743, 10, -4 }, { -14534, 10, -4 }, { -29814, 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 "0096801A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 588832, 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 { 4064, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10906281 52 17604983716568712789", "12236239 1 16515675658943849448", "12390115 104 18335413557401897097", "12616971 3 15430580836579944360", "13402501 40 18343584049360477614", "13533116 47 16702019828983794232", "13544592 145 18342735255894821424", "13583140 156 16126680668439558224", "13617811 41 17967527965716265893", "14251757 17 18413390943033089986", "14790565 3 18042954403241931813", "14910302 57 18336260146678827364", "14931854 50 18269852951850199550", "151778 21 11314610748185298150", "15183329 4 18272649026075966793", "15475509 8 18336550421796153237", "15664445 248 18187081802162933524", "17349148 13 14261358006469923553", "19319366 153 16661190490898660785", "20567600 234 11097869474945324421", "20645477 70 17774719870270049456", "21279426 13 18339919316759254093", "21315764 119 18113901512120711030", "21521239 73 17845917611876112255", "21781051 124 17677060165512849475", "2215653 11 18201714063490664868", "22182313 1 18338237188412357171", "22849339 104 18041283282753328699", "23557571 272 18335418019176442456", "23559900 14 18339358686273438496", "3004659 81 18114454575344481186", "345986 75 16343707591168976330", "3493558 16 13480509995393662791", "3729539 64 18270401572853899342", "404807 14 17127636184127930375", "508706 21 18266456701222050838", "58260988 647 17703794695429522271", "59682541 52 17988349404204629053", "59755656 215 18340476795214783093" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 51835, 10, -2 }, { 1301, 10, -2 }, { 326, 10, -2 }, { 187, 10, -2 }, { 727, 10, -2 }, { 179, 10, -2 }, { -15, 10, -2 }, { 96, 10, -2 }, { 745, 10, -2 }, { 5, 10, -2 }, { -1, 10, -1 }, { 101, 10, -2 }, { 13, 10, -2 }, { 366, 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 { 1091319, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2869, 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, 8, 7, 2, 13, 9, 10, 12, 3, 11, 4, 15, 18, 14, 16, 5, 17, 19, 6, 22, 20, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.36", "10 -0.28", "11 0.08", "12 -0.29", "15 0.08", "16 -0.15", "17 0.14", "18 -0.15", "19 -0.14", "2 -0.53", "20 0.34", "21 -0.2", "22 -0.2", "23 0.2", "25 0.2", "26 0.36", "3 -0.56", "33 0.15", "40 0.15", "44 0.15", "45 0.45", "5 0.14", "6 0.28", "7 0.14", "8 0.14", "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 { 38, 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 { "8", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "3 6 13 14 hydrophobe", "4 22 23 24 25 hydrophobe", "6 1 4 5 6 9 11 rings", "6 4 5 7 8 10 12 rings", "6 9 11 15 16 18 19 rings" } } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }