PC-Compounds ::= { { id { id cid 24798685 }, 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 }, element { p, o, o, o, o, o, o, o, o, n, 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 }, charge { { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 4, 5, 7, 7, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 2, 3, 5, 6, 15, 17, 16, 19, 39, 18, 20, 19, 20, 11, 12, 13, 14, 15, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 17, 18, 34, 35, 36, 37, 38, 40, 41 }, order { single, single, single, double, single, single, single, 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, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 4, top 17, bottom 18, below 34, 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 }, conformers { { x { { 4429, 10, -4 }, { 16431, 10, -4 }, { -6623, 10, -4 }, { -29616, 10, -4 }, { 10454, 10, -4 }, { -87, 10, -3 }, { -25887, 10, -4 }, { -46348, 10, -4 }, { -9447, 10, -4 }, { 36005, 10, -4 }, { 2943, 10, -3 }, { 2533, 10, -3 }, { 43446, 10, -4 }, { 45816, 10, -4 }, { 22292, 10, -4 }, { -23228, 10, -4 }, { -13324, 10, -4 }, { -16218, 10, -4 }, { -41028, 10, -4 }, { -21044, 10, -4 }, { 37212, 10, -4 }, { 22455, 10, -4 }, { 30014, 10, -4 }, { 21383, 10, -4 }, { 17421, 10, -4 }, { 36242, 10, -4 }, { 48088, 10, -4 }, { 51087, 10, -4 }, { 40428, 10, -4 }, { 52257, 10, -4 }, { 51863, 10, -4 }, { 14369, 10, -4 }, { 29085, 10, -4 }, { -30625, 10, -4 }, { -18538, 10, -4 }, { -6017, 10, -4 }, { -1117, 10, -3 }, { -885, 10, -3 }, { 543, 10, -3 }, { -44957, 10, -4 }, { -29441, 10, -4 } }, y { { 26753, 10, -4 }, { 20664, 10, -4 }, { 1494, 10, -3 }, { -3848, 10, -4 }, { 27119, 10, -4 }, { 39961, 10, -4 }, { -22496, 10, -4 }, { 11751, 10, -4 }, { -36761, 10, -4 }, { -10779, 10, -4 }, { 2368, 10, -4 }, { -20629, 10, -4 }, { -16519, 10, -4 }, { -8331, 10, -4 }, { 8202, 10, -4 }, { -29, 10, -4 }, { 11176, 10, -4 }, { -12301, 10, -4 }, { 2906, 10, -4 }, { -34147, 10, -4 }, { 9158, 10, -4 }, { 434, 10, -4 }, { -30482, 10, -4 }, { -17724, 10, -4 }, { -20977, 10, -4 }, { -18171, 10, -4 }, { -25973, 10, -4 }, { -9323, 10, -4 }, { -6491, 10, -4 }, { 104, 10, -4 }, { -17376, 10, -4 }, { 1641, 10, -4 }, { 10373, 10, -4 }, { 3229, 10, -4 }, { 19894, 10, -4 }, { 7976, 10, -4 }, { -9896, 10, -4 }, { -16072, 10, -4 }, { 31796, 10, -4 }, { -908, 10, -4 }, { -41147, 10, -4 } }, z { { -7049, 10, -4 }, { 1913, 10, -4 }, { -7824, 10, -4 }, { 13328, 10, -4 }, { -22068, 10, -4 }, { -2249, 10, -4 }, { -685, 10, -3 }, { 9764, 10, -4 }, { -14742, 10, -4 }, { 648, 10, -3 }, { 10424, 10, -4 }, { 194, 10, -3 }, { 18451, 10, -4 }, { -4895, 10, -4 }, { -161, 10, -3 }, { 1124, 10, -4 }, { 4083, 10, -4 }, { -4553, 10, -4 }, { 16287, 10, -4 }, { -11956, 10, -4 }, { 14115, 10, -4 }, { 18664, 10, -4 }, { 1003, 10, -4 }, { -7826, 10, -4 }, { 9491, 10, -4 }, { 26518, 10, -4 }, { 15492, 10, -4 }, { 21539, 10, -4 }, { -14222, 10, -4 }, { -2244, 10, -4 }, { -6128, 10, -4 }, { -5245, 10, -4 }, { -9877, 10, -4 }, { -631, 10, -3 }, { 8187, 10, -4 }, { 116, 10, -2 }, { -13979, 10, -4 }, { 2647, 10, -4 }, { -29075, 10, -4 }, { 25837, 10, -4 }, { -1325, 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 "017A65DD00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 288115, 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 { 25384, 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 { "12403259 327 17418373597045722104", "12553582 1 18408038498911944154", "12596599 1 18271519883848870466", "12633257 1 18130779028302310882", "13004483 165 18261385594933905656", "13533116 47 17972332965016173723", "13931106 250 17975381691315724220", "14178342 30 17983005944981220665", "15003188 3 17415305852214551782", "15537594 2 18260836990424246226", "20261772 1 18411419475692876498", "20291156 8 18333733520191791840", "20600515 1 17703803504344792785", "21421861 104 17908722952810709171", "23419403 2 13132253044681075112", "235170 7 14490189397525031474", "23598288 3 18041832888142731358", "23598291 2 18266745864105130295", "6992083 37 18413106173494696747", "7064713 232 18131631158018747515", "7097593 13 18268152148383806617" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3635, 10, -1 }, { 799, 10, -2 }, { 442, 10, -2 }, { 159, 10, -2 }, { 217, 10, -2 }, { 5, 10, -2 }, { 2, 10, -2 }, { -351, 10, -2 }, { 438, 10, -2 }, { -111, 10, -2 }, { -271, 10, -2 }, { -16, 10, -2 }, { -19, 10, -2 }, { -202, 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 { 676457, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2293, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 63, 20, 26, 61, 5, 9, 65, 70, 30, 42, 48, 11, 52, 8, 21, 12, 34, 31, 15, 19, 3, 41, 69, 29, 43, 13, 56, 67, 66, 17, 59, 57, 38, 10, 33, 46, 27, 58, 40, 60, 6, 37, 62, 25, 45, 18, 64, 51, 1, 54, 14, 4, 16, 36, 7, 22, 55, 68, 23, 28, 53, 24, 50, 39, 49, 44, 32, 47, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 1.51", "10 -1.01", "11 0.5", "12 0.5", "13 0.5", "14 0.5", "15 0.28", "16 0.28", "17 0.28", "18 0.28", "19 0.66", "2 -0.55", "20 0.66", "3 -0.55", "39 0.5", "4 -0.43", "40 0.06", "41 0.06", "5 -0.77", "6 -0.7", "7 -0.43", "8 -0.57", "9 -0.57" } }, { 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 { 12, 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 10 cation", "1 5 acceptor", "1 6 acceptor", "1 8 acceptor", "1 9 acceptor" } } }, count { heavy-atom 20, 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 } } }