PC-Compounds ::= { { id { id cid 56642940 }, 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, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26 }, aid2 { 8, 13, 9, 22, 10, 35, 13, 21, 22, 8, 9, 11, 27, 10, 28, 12, 29, 14, 30, 13, 16, 15, 31, 32, 17, 18, 19, 20, 33, 34, 21, 36, 37, 38, 39, 21, 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, double, single, single, single, 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 11, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 10, bottom 7, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 12, bottom 7, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 14, bottom 8, below 30, parity counterclockwise, type tetrahedral }, planar { left 14, ltop 10, lbottom 18, right 17, rtop 36, rbottom 21, parity opposite, type planar }, planar { left 15, ltop 12, lbottom 20, right 19, rtop 21, rbottom 40, parity same, type planar }, planar { left 23, ltop 22, lbottom 24, right 25, rtop 47, rbottom 26, parity opposite, 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 { { -10595, 10, -4 }, { 1493, 10, -3 }, { -38073, 10, -4 }, { 9051, 10, -4 }, { -35118, 10, -4 }, { 15693, 10, -4 }, { -2427, 10, -4 }, { -14835, 10, -4 }, { 747, 10, -4 }, { -28541, 10, -4 }, { 772, 10, -3 }, { -5668, 10, -4 }, { 2694, 10, -4 }, { -29118, 10, -4 }, { -6783, 10, -4 }, { 19213, 10, -4 }, { -3213, 10, -3 }, { -2568, 10, -3 }, { -16378, 10, -4 }, { 4249, 10, -4 }, { -28451, 10, -4 }, { 21099, 10, -4 }, { 35707, 10, -4 }, { 40054, 10, -4 }, { 43865, 10, -4 }, { 58775, 10, -4 }, { -2681, 10, -4 }, { -16769, 10, -4 }, { -2809, 10, -4 }, { -3184, 10, -3 }, { -15324, 10, -4 }, { 462, 10, -4 }, { 22524, 10, -4 }, { 25567, 10, -4 }, { -46792, 10, -4 }, { -34908, 10, -4 }, { -31347, 10, -4 }, { -28186, 10, -4 }, { -1504, 10, -3 }, { -15486, 10, -4 }, { 4781, 10, -4 }, { 2721, 10, -4 }, { 1388, 10, -3 }, { 39336, 10, -4 }, { 33735, 10, -4 }, { 5031, 10, -3 }, { 39554, 10, -4 }, { 63084, 10, -4 }, { 61718, 10, -4 }, { 63246, 10, -4 } }, y { { 2631, 10, -3 }, { -3791, 10, -4 }, { 22976, 10, -4 }, { 35948, 10, -4 }, { -27284, 10, -4 }, { -6043, 10, -4 }, { 12509, 10, -4 }, { 20073, 10, -4 }, { -1613, 10, -4 }, { 13242, 10, -4 }, { 22587, 10, -4 }, { -12933, 10, -4 }, { 29269, 10, -4 }, { 1532, 10, -4 }, { -2622, 10, -3 }, { 26157, 10, -4 }, { -1052, 10, -3 }, { 4004, 10, -4 }, { -30087, 10, -4 }, { -36026, 10, -4 }, { -22868, 10, -4 }, { -5875, 10, -4 }, { -803, 10, -3 }, { -13901, 10, -4 }, { -4147, 10, -4 }, { -527, 10, -3 }, { 12053, 10, -4 }, { 28519, 10, -4 }, { -2167, 10, -4 }, { 10132, 10, -4 }, { -9971, 10, -4 }, { -14573, 10, -4 }, { 21343, 10, -4 }, { 33886, 10, -4 }, { 18673, 10, -4 }, { -11739, 10, -4 }, { 12558, 10, -4 }, { -4463, 10, -4 }, { 6078, 10, -4 }, { -39976, 10, -4 }, { -37676, 10, -4 }, { -45806, 10, -4 }, { -32227, 10, -4 }, { -6409, 10, -4 }, { -2241, 10, -3 }, { -17657, 10, -4 }, { 179, 10, -4 }, { 4511, 10, -4 }, { -12275, 10, -4 }, { -8594, 10, -4 } }, z { { -4822, 10, -4 }, { 7698, 10, -4 }, { 124, 10, -3 }, { -12009, 10, -4 }, { -15145, 10, -4 }, { -15202, 10, -4 }, { 1272, 10, -3 }, { 7502, 10, -4 }, { 7035, 10, -4 }, { 5634, 10, -4 }, { 809, 10, -3 }, { 15338, 10, -4 }, { -4069, 10, -4 }, { -3938, 10, -4 }, { 791, 10, -3 }, { 13877, 10, -4 }, { 1203, 10, -4 }, { -18396, 10, -4 }, { -784, 10, -4 }, { 11226, 10, -4 }, { -5861, 10, -4 }, { -4236, 10, -4 }, { -1927, 10, -4 }, { 11174, 10, -4 }, { -119, 10, -2 }, { -12358, 10, -4 }, { 23678, 10, -4 }, { 14324, 10, -4 }, { -3257, 10, -4 }, { 15631, 10, -4 }, { 19435, 10, -4 }, { 24321, 10, -4 }, { 23018, 10, -4 }, { 9691, 10, -4 }, { 953, 10, -4 }, { 11627, 10, -4 }, { -22222, 10, -4 }, { -24846, 10, -4 }, { -19736, 10, -4 }, { -5284, 10, -4 }, { 22038, 10, -4 }, { 6535, 10, -4 }, { 7758, 10, -4 }, { 19126, 10, -4 }, { 13883, 10, -4 }, { 10991, 10, -4 }, { -20917, 10, -4 }, { -14736, 10, -4 }, { -20234, 10, -4 }, { -2973, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03604D7C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 840025, 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 { "1100329 8 18413673500331185233", "12553582 1 18411135852784176818", "12788726 201 18337959974454277282", "13140716 1 18411699902839829633", "13149001 5 18336829791832096081", "14251740 79 18336275535557672582", "14790565 3 18052547568752773769", "16945 1 18195226863662131729", "17357779 13 18202279238706312518", "17492 54 18262794065133859037", "18981168 100 13913155915311083573", "20600515 1 18270945900213832024", "20691752 17 17823965926514988043", "20775438 99 17047363434434552383", "20905425 154 18054231213016858564", "21634736 98 18339076119862578053", "23402539 116 18339646646671189574", "23419403 2 17985799713985949952", "23558518 356 18340203115677203673", "23559900 14 18194958775919069274", "23566358 2 18194668487442574956", "238 59 8974124841714278814", "2748010 2 18264473139696082241", "2818148 4 17540292003526122779", "3052486 1 18336528456916196171", "3178227 256 18265072279492553825", "4280585 95 18410003373746669480", "57527585 103 17390235058739811291", "70251023 43 18197772413649128511", "81228 2 18269293321310353234" } }, { 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 }, { 73, 10, -1 }, { 438, 10, -2 }, { 155, 10, -2 }, { 81, 10, -1 }, { 44, 10, -2 }, { -2, 10, -1 }, { -248, 10, -2 }, { -323, 10, -2 }, { -19, 10, -1 }, { 44, 10, -2 }, { 33, 10, -2 }, { -9, 10, -2 }, { -38, 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 { 1038984, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2835, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 30, 32, 13, 31, 28, 24, 10, 18, 14, 29, 21, 6, 16, 25, 19, 5, 4, 22, 7, 27, 26, 23, 9, 15, 3, 2, 17, 12, 8, 11 } } } } }, 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 -0.12", "12 0.14", "13 0.71", "14 -0.28", "15 -0.28", "16 -0.3", "17 -0.14", "18 0.14", "19 -0.14", "2 -0.43", "20 0.14", "21 0.54", "22 0.71", "23 -0.12", "24 0.14", "25 -0.29", "26 0.14", "3 -0.68", "33 0.15", "34 0.15", "35 0.4", "36 0.15", "4 -0.57", "40 0.15", "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 24 hydrophobe", "1 26 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 1 7 8 11 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 } } }