PC-Compounds ::= { { id { id cid 164509 }, 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 }, element { o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24 }, aid2 { 15, 19, 16, 19, 18, 5, 7, 18, 11, 25, 43, 44, 8, 12, 26, 9, 27, 28, 10, 13, 11, 14, 17, 29, 30, 31, 15, 32, 16, 33, 16, 20, 21, 22, 34, 35, 23, 36, 24, 37, 38, 39, 40, 25, 41, 25, 42 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 12, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { -36631, 10, -4 }, { -19004, 10, -4 }, { -20159, 10, -4 }, { -731, 10, -3 }, { 5172, 10, -4 }, { 58641, 10, -4 }, { -15852, 10, -4 }, { -14822, 10, -4 }, { -15679, 10, -4 }, { -5352, 10, -4 }, { 6234, 10, -4 }, { -12882, 10, -4 }, { -26603, 10, -4 }, { -5852, 10, -4 }, { -26834, 10, -4 }, { -16766, 10, -4 }, { 19997, 10, -4 }, { -10423, 10, -4 }, { -31596, 10, -4 }, { 22302, 10, -4 }, { 30383, 10, -4 }, { -101, 10, -3 }, { 35165, 10, -4 }, { 43245, 10, -4 }, { 45636, 10, -4 }, { -26204, 10, -4 }, { -22794, 10, -4 }, { -5397, 10, -4 }, { -14334, 10, -4 }, { -1949, 10, -3 }, { -2519, 10, -4 }, { -34678, 10, -4 }, { 1906, 10, -4 }, { -38982, 10, -4 }, { -303, 10, -2 }, { 1444, 10, -3 }, { 28745, 10, -4 }, { 167, 10, -4 }, { 8715, 10, -4 }, { -5125, 10, -4 }, { 36914, 10, -4 }, { 51318, 10, -4 }, { 6624, 10, -3 }, { 60385, 10, -4 } }, y { { 30103, 10, -4 }, { 34246, 10, -4 }, { -40099, 10, -4 }, { -24213, 10, -4 }, { -18672, 10, -4 }, { 16193, 10, -4 }, { -23978, 10, -4 }, { -111, 10, -2 }, { 1045, 10, -4 }, { 3607, 10, -4 }, { -5736, 10, -4 }, { -36117, 10, -4 }, { 9783, 10, -4 }, { 14686, 10, -4 }, { 20668, 10, -4 }, { 23039, 10, -4 }, { 15, 10, -4 }, { -32551, 10, -4 }, { 38679, 10, -4 }, { 11836, 10, -4 }, { -6495, 10, -4 }, { -31789, 10, -4 }, { 17218, 10, -4 }, { -1113, 10, -4 }, { 10744, 10, -4 }, { -24927, 10, -4 }, { -1095, 10, -3 }, { -10724, 10, -4 }, { -45486, 10, -4 }, { -36285, 10, -4 }, { -35966, 10, -4 }, { 8071, 10, -4 }, { 1667, 10, -3 }, { 39065, 10, -4 }, { 48775, 10, -4 }, { 16993, 10, -4 }, { -1569, 10, -3 }, { -2142, 10, -3 }, { -35992, 10, -4 }, { -37572, 10, -4 }, { 26434, 10, -4 }, { -6238, 10, -4 }, { 11489, 10, -4 }, { 24778, 10, -4 } }, z { { -2087, 10, -4 }, { 13811, 10, -4 }, { 12284, 10, -4 }, { 1172, 10, -4 }, { 798, 10, -4 }, { -1907, 10, -4 }, { -1086, 10, -3 }, { -1916, 10, -3 }, { -10334, 10, -4 }, { -1028, 10, -4 }, { -322, 10, -4 }, { -19719, 10, -4 }, { -11149, 10, -4 }, { 7529, 10, -4 }, { -2658, 10, -4 }, { 6417, 10, -4 }, { -749, 10, -4 }, { 11939, 10, -4 }, { 8357, 10, -4 }, { -7694, 10, -4 }, { 5811, 10, -4 }, { 23739, 10, -4 }, { -8084, 10, -4 }, { 5421, 10, -4 }, { -1527, 10, -4 }, { -731, 10, -3 }, { -26699, 10, -4 }, { -24783, 10, -4 }, { -1424, 10, -3 }, { -28449, 10, -4 }, { -23272, 10, -4 }, { -18188, 10, -4 }, { 14843, 10, -4 }, { 16446, 10, -4 }, { 429, 10, -3 }, { -1313, 10, -3 }, { 11362, 10, -4 }, { 27011, 10, -4 }, { 21037, 10, -4 }, { 32064, 10, -4 }, { -13578, 10, -4 }, { 1059, 10, -3 }, { 2827, 10, -4 }, { -696, 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 "0002829D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 100208, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50917, 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 { "10090160 65 18265329509115413109", "10382601 240 17760370985191036384", "1100329 8 18265899245043088125", "11582403 64 14927272705611239871", "11640471 11 18198052573880075492", "12160290 23 18192969681853289718", "12293681 160 18193529355242731711", "12553582 1 17763746885837654142", "12788726 201 18338506559949635827", "13134695 92 17473549530158980095", "13135754 10 17534096126849992458", "13140716 1 18050293861867275841", "13590594 115 18053661671238613111", "14787075 74 18337100259509351327", "14844126 61 18199457943446262478", "14955137 171 17403745449642739810", "15131766 46 15981451727352737344", "15420108 30 17405966484710490362", "15463212 79 18335688421690930408", "15906896 17 18411704300306059031", "17138139 8 17983539079972923493", "1813 80 17479760628526378910", "20101258 96 17983298411090386800", "20739085 24 17259895226652138890", "20775438 99 15891338112061776326", "21524375 3 18267863882821071388", "22149856 69 16050390677382773505", "2255824 54 17764310539674633685", "23366157 5 17547298800535802397", "23419403 2 17108741493627209191", "23558518 356 18410013208604982406", "23559900 14 17988635278145572792", "23598288 3 18267032819881974060", "283562 15 17971756825054954626", "3091708 16 8910083210906673752", "3380486 145 17330550364044902514", "394222 165 17980195288655102777", "4258327 124 17459199628185756996", "469060 322 14924227195830716962", "474 4 18120654630312055984", "633830 44 18125721188672576292", "7364860 26 17408521741106603525", "81228 2 18337669848775083321", "9981440 41 18202273706973395766" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48194, 10, -2 }, { 699, 10, -2 }, { 53, 10, -1 }, { 163, 10, -2 }, { 1161, 10, -2 }, { 192, 10, -2 }, { -14, 10, -2 }, { -659, 10, -2 }, { 57, 10, -2 }, { -637, 10, -2 }, { -188, 10, -2 }, { -92, 10, -2 }, { 149, 10, -2 }, { -128, 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 { 1064538, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2576, 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 "2010.05.05" }, value ivec { 1, 2, 8, 5, 4, 6, 3, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.36", "10 0.09", "11 0.28", "13 -0.15", "14 -0.15", "15 0.08", "16 0.08", "17 0.09", "18 0.57", "19 0.56", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.06", "23 -0.15", "24 -0.15", "25 0.1", "3 -0.57", "32 0.15", "33 0.15", "36 0.15", "37 0.15", "4 -0.3", "41 0.15", "42 0.15", "43 0.4", "44 0.4", "5 -0.51", "6 -0.9", "7 0.3", "8 0.14", "9 -0.14" } }, { 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 { 32, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "5 1 2 15 16 19 rings", "6 17 20 21 23 24 25 rings", "6 9 10 13 14 15 16 rings", "7 4 5 7 8 9 10 11 rings" } } }, count { heavy-atom 25, 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 2 } } }