PC-Compounds ::= { { id { id cid 51655407 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26 }, aid2 { 8, 13, 9, 33, 10, 22, 13, 21, 22, 8, 9, 12, 27, 11, 28, 10, 29, 14, 30, 15, 31, 32, 13, 16, 17, 19, 18, 20, 34, 35, 21, 36, 21, 37, 38, 39, 40, 41, 42, 43, 23, 24, 25, 44, 45, 46, 26, 47, 48, 49, 50 }, order { single, single, single, single, single, single, double, double, double, 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, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 12, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 7, bottom 11, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 10, bottom 7, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 9, bottom 14, below 30, parity clockwise, type tetrahedral }, planar { left 14, ltop 10, lbottom 19, right 17, rtop 21, rbottom 36, parity same, type planar }, planar { left 15, ltop 11, lbottom 20, right 18, rtop 37, rbottom 21, parity opposite, type planar }, planar { left 23, ltop 22, lbottom 24, right 25, rtop 26, rbottom 47, parity same, type planar } }, 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 }, conformers { { x { { 38267, 10, -4 }, { 3175, 10, -4 }, { -17142, 10, -4 }, { 3812, 10, -3 }, { 605, 10, -4 }, { -2609, 10, -3 }, { 15404, 10, -4 }, { 29626, 10, -4 }, { 606, 10, -3 }, { -7025, 10, -4 }, { 31574, 10, -4 }, { 18477, 10, -4 }, { 32573, 10, -4 }, { -11829, 10, -4 }, { 22872, 10, -4 }, { 10551, 10, -4 }, { -8327, 10, -4 }, { 11239, 10, -4 }, { -2124, 10, -3 }, { 27901, 10, -4 }, { 1129, 10, -4 }, { -26074, 10, -4 }, { -35938, 10, -4 }, { -30774, 10, -4 }, { -48832, 10, -4 }, { -54302, 10, -4 }, { 11616, 10, -4 }, { 32827, 10, -4 }, { 11245, 10, -4 }, { -4938, 10, -4 }, { 29709, 10, -4 }, { 42135, 10, -4 }, { 11634, 10, -4 }, { 14177, 10, -4 }, { 127, 10, -4 }, { -12925, 10, -4 }, { 8339, 10, -4 }, { -16793, 10, -4 }, { -23525, 10, -4 }, { -30738, 10, -4 }, { 28884, 10, -4 }, { 37748, 10, -4 }, { 21368, 10, -4 }, { -38948, 10, -4 }, { -2435, 10, -3 }, { -24976, 10, -4 }, { -5629, 10, -3 }, { -46812, 10, -4 }, { -6163, 10, -3 }, { -59445, 10, -4 } }, y { { 12983, 10, -4 }, { 972, 10, -3 }, { 6626, 10, -4 }, { 35956, 10, -4 }, { -44889, 10, -4 }, { -1363, 10, -4 }, { 8477, 10, -4 }, { 2622, 10, -4 }, { 1558, 10, -4 }, { -3438, 10, -4 }, { -10026, 10, -4 }, { 23025, 10, -4 }, { 25242, 10, -4 }, { -16545, 10, -4 }, { -21672, 10, -4 }, { 33243, 10, -4 }, { -28895, 10, -4 }, { -23947, 10, -4 }, { -15282, 10, -4 }, { -29546, 10, -4 }, { -33425, 10, -4 }, { 651, 10, -3 }, { 17592, 10, -4 }, { 31648, 10, -4 }, { 13871, 10, -4 }, { -44, 10, -4 }, { 6975, 10, -4 }, { 608, 10, -4 }, { -7106, 10, -4 }, { -5402, 10, -4 }, { -7476, 10, -4 }, { -13012, 10, -4 }, { 11846, 10, -4 }, { 43465, 10, -4 }, { 31654, 10, -4 }, { -37426, 10, -4 }, { -18173, 10, -4 }, { -8998, 10, -4 }, { -24965, 10, -4 }, { -1082, 10, -3 }, { -23145, 10, -4 }, { -33766, 10, -4 }, { -37895, 10, -4 }, { 38932, 10, -4 }, { 33875, 10, -4 }, { 33048, 10, -4 }, { 2169, 10, -3 }, { -7876, 10, -4 }, { -1292, 10, -4 }, { -1696, 10, -4 } }, z { { -4772, 10, -4 }, { 21383, 10, -4 }, { 3963, 10, -4 }, { -4651, 10, -4 }, { -9727, 10, -4 }, { -15689, 10, -4 }, { -219, 10, -4 }, { 274, 10, -4 }, { 10076, 10, -4 }, { 3536, 10, -4 }, { -8377, 10, -4 }, { 894, 10, -4 }, { -2978, 10, -4 }, { 961, 10, -3 }, { -4095, 10, -4 }, { 4229, 10, -4 }, { 537, 10, -3 }, { -10462, 10, -4 }, { 21354, 10, -4 }, { 7701, 10, -4 }, { -5361, 10, -4 }, { -6333, 10, -4 }, { -4534, 10, -4 }, { -3668, 10, -4 }, { -3522, 10, -4 }, { -4003, 10, -4 }, { -1042, 10, -3 }, { 10585, 10, -4 }, { 14258, 10, -4 }, { -6996, 10, -4 }, { -18902, 10, -4 }, { -8158, 10, -4 }, { 25684, 10, -4 }, { 4453, 10, -4 }, { 6735, 10, -4 }, { 10371, 10, -4 }, { -19183, 10, -4 }, { 29136, 10, -4 }, { 25937, 10, -4 }, { 18254, 10, -4 }, { 1652, 10, -3 }, { 5424, 10, -4 }, { 10382, 10, -4 }, { -363, 10, -3 }, { -12248, 10, -4 }, { 5504, 10, -4 }, { -2206, 10, -4 }, { -2659, 10, -4 }, { 4042, 10, -4 }, { -13518, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031432EF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 869124, 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 { 40597, 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 { "10165383 225 17910417278469062793", "10871710 139 17544485609446094590", "10906281 52 17977963293257534714", "1100329 8 18410851062910274022", "11370993 70 18410572920052497868", "12553582 1 17834981684384675146", "12730499 353 18410018762414057113", "1361 2 18267015253835167341", "138480 1 18051130289763260676", "14117953 113 15675190652689573037", "14251751 93 18048313637800421424", "14713325 29 18044946902646389632", "18785283 64 18336276634773303553", "19930381 70 18338234869330334237", "20775438 99 16978673614847313285", "22907989 373 17760922244280362804", "23419403 2 17900297180442386155", "23559900 14 18267009567288028029", "238 59 18412252948329621135", "2748010 2 18340225024089401578", "3323516 105 18337674088546309375", "474 4 18339075995609297813", "484989 97 18338807800809454527", "6287921 2 18261967232527285765", "6443956 14 17977386031913842756", "9981440 41 18265882739030121992" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49985, 10, -2 }, { 755, 10, -2 }, { 509, 10, -2 }, { 13, 10, -1 }, { 779, 10, -2 }, { 65, 10, -2 }, { 51, 10, -2 }, { -415, 10, -2 }, { -202, 10, -2 }, { -364, 10, -2 }, { -61, 10, -2 }, { 36, 10, -2 }, { 58, 10, -2 }, { 54, 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 { 1037321, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2832, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 23, 24, 10, 6, 31, 27, 32, 18, 34, 16, 25, 20, 17, 26, 12, 5, 19, 13, 29, 7, 3, 28, 33, 14, 4, 15, 22, 30, 21, 2, 9, 8 } } } } }, 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 -0.43", "10 0.42", "11 0.14", "12 -0.12", "13 0.71", "14 -0.28", "15 -0.28", "16 -0.3", "17 -0.14", "18 -0.14", "19 0.14", "2 -0.68", "20 0.14", "21 0.54", "22 0.71", "23 -0.12", "24 0.14", "25 -0.29", "26 0.14", "3 -0.43", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "47 0.15", "5 -0.57", "6 -0.57", "7 0.14", "8 0.28", "9 0.28" } }, { 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 { 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 2 acceptor", "1 2 donor", "1 24 hydrophobe", "1 26 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 1 7 8 12 13 rings" } } }, count { heavy-atom 26, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 13 } } }