PC-Compounds ::= { { id { id cid 164607 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12 }, aid2 { 6, 10, 11, 29, 13, 30, 13, 12, 27, 28, 7, 8, 9, 11, 14, 15, 16, 17, 18, 19, 20, 21, 12, 22, 23, 24, 25, 13, 26 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 5, top 10, bottom 13, below 26, 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 }, conformers { { x { { -1664, 10, -4 }, { -36881, 10, -4 }, { 33883, 10, -4 }, { 32814, 10, -4 }, { 25653, 10, -4 }, { -16876, 10, -4 }, { -25168, 10, -4 }, { -12648, 10, -4 }, { -25189, 10, -4 }, { 612, 10, -3 }, { -29082, 10, -4 }, { 19611, 10, -4 }, { 29428, 10, -4 }, { -34458, 10, -4 }, { -20274, 10, -4 }, { -8692, 10, -4 }, { -534, 10, -3 }, { -21384, 10, -4 }, { -34727, 10, -4 }, { -19952, 10, -4 }, { -27478, 10, -4 }, { -323, 10, -4 }, { 7847, 10, -4 }, { -35132, 10, -4 }, { -20333, 10, -4 }, { 1816, 10, -3 }, { 34121, 10, -4 }, { 19321, 10, -4 }, { -392, 10, -2 }, { 40077, 10, -4 } }, y { { -5952, 10, -4 }, { 21982, 10, -4 }, { -446, 10, -4 }, { -10245, 10, -4 }, { 17444, 10, -4 }, { -10476, 10, -4 }, { 2123, 10, -4 }, { -18112, 10, -4 }, { -19741, 10, -4 }, { 4016, 10, -4 }, { 11041, 10, -4 }, { 9649, 10, -4 }, { -1282, 10, -4 }, { -1065, 10, -4 }, { 8241, 10, -4 }, { -11595, 10, -4 }, { -26004, 10, -4 }, { -23031, 10, -4 }, { -22291, 10, -4 }, { -29191, 10, -4 }, { -15271, 10, -4 }, { 12428, 10, -4 }, { -2086, 10, -4 }, { 5601, 10, -4 }, { 15234, 10, -4 }, { 16289, 10, -4 }, { 22001, 10, -4 }, { 24938, 10, -4 }, { 27387, 10, -4 }, { -7728, 10, -4 } }, z { { 7661, 10, -4 }, { 2058, 10, -4 }, { 15879, 10, -4 }, { -4552, 10, -4 }, { -11524, 10, -4 }, { -1627, 10, -4 }, { -5003, 10, -4 }, { -14236, 10, -4 }, { 738, 10, -3 }, { -5205, 10, -4 }, { 6782, 10, -4 }, { -701, 10, -4 }, { 3089, 10, -4 }, { -996, 10, -3 }, { -12674, 10, -4 }, { -22081, 10, -4 }, { -12126, 10, -4 }, { -18705, 10, -4 }, { 2611, 10, -4 }, { 9289, 10, -4 }, { 17114, 10, -4 }, { -7881, 10, -4 }, { -14107, 10, -4 }, { 14083, 10, -4 }, { 11814, 10, -4 }, { 7911, 10, -4 }, { -8134, 10, -4 }, { -14291, 10, -4 }, { 9802, 10, -4 }, { 1808, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000282FF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 270065, 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 { 46449, 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 { "10922523 26 18343587326003877342", "12162725 195 18336262439526523479", "124424 183 16917064430594580610", "12500047 106 17989479728149169734", "12716758 59 18060414729162473475", "12932764 1 17774166849795479086", "13296908 3 18343304794692084462", "13380535 76 18341615854901069631", "14144814 61 18335703892083411540", "14178342 30 18262222387649124394", "15310529 11 18194127532058971991", "15775835 57 18334021600638604933", "15852999 172 16917066633459292159", "16945 1 18042117682965397767", "17041 49 18114172026193319040", "18186145 218 17894346700648030886", "18511873 20 18335983069242140896", "19422 9 18187087294766130794", "20279233 1 17275384326330799534", "20645477 56 18060133271376051777", "20653085 51 18336557061603836113", "20711983 171 18410864286423235317", "21501502 16 18187930641749129388", "21524375 3 18340767027708690885", "22094290 62 18335141942715237717", "23402539 116 18058996363974301917", "23557571 272 17274256282997873632", "23598291 2 18187651327104000156", "23598294 1 18269006443048148801", "3248919 1 18335975475771655542", "74978 22 18186801408889532250", "8030462 33 18192429894816706036", "88987 49 18060138794751558100", "9939556 21 18408886260688682884" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24879, 10, -2 }, { 63, 10, -1 }, { 204, 10, -2 }, { 12, 10, -1 }, { 22, 10, -1 }, { 28, 10, -2 }, { 0, 10, 0 }, { 16, 10, -1 }, { 95, 10, -2 }, { -18, 10, -1 }, { -24, 10, -2 }, { 33, 10, -2 }, { -23, 10, -2 }, { -53, 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 { 455558, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1594, 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, 84, 45, 46, 39, 60, 42, 75, 33, 2, 5, 27, 64, 61, 31, 47, 85, 24, 48, 3, 80, 82, 12, 18, 13, 77, 35, 78, 88, 52, 73, 54, 58, 21, 67, 44, 26, 20, 11, 70, 74, 15, 8, 87, 53, 38, 34, 72, 17, 37, 32, 71, 65, 43, 14, 40, 62, 90, 83, 4, 66, 51, 50, 41, 55, 16, 76, 30, 29, 7, 56, 25, 89, 6, 57, 23, 10, 81, 28, 36, 69, 79, 22, 91, 9, 59, 68, 63, 49, 19, 86 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.46", "10 0.23", "11 0.28", "12 0.33", "13 0.66", "2 -0.68", "27 0.36", "28 0.36", "29 0.4", "3 -0.65", "30 0.5", "4 -0.57", "5 -0.99", "6 0.23" } }, { 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 { 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 { "9", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "3 3 4 13 anion", "3 6 8 9 hydrophobe", "4 1 6 7 10 hydrophobe" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }