PC-Compounds ::= { { id { id cid 69625660 }, 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 }, element { o, o, o, o, o, 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, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 13, 20, 17, 46, 18, 47, 24, 48, 20, 7, 8, 25, 26, 9, 27, 28, 10, 11, 12, 29, 13, 30, 31, 32, 33, 14, 15, 34, 35, 36, 37, 38, 39, 40, 41, 17, 18, 19, 21, 22, 23, 42, 23, 24, 43, 24, 44, 45 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, single } }, stereo { planar { left 8, ltop 6, lbottom 11, right 10, rtop 30, rbottom 13, parity opposite, type planar }, planar { left 19, ltop 16, lbottom 42, right 23, rtop 45, rbottom 20, 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 }, conformers { { x { { -12199, 10, -4 }, { 23098, 10, -4 }, { 359, 10, -2 }, { 68061, 10, -4 }, { -1153, 10, -3 }, { -53402, 10, -4 }, { -51852, 10, -4 }, { -44184, 10, -4 }, { -37923, 10, -4 }, { -34814, 10, -4 }, { -46303, 10, -4 }, { -29729, 10, -4 }, { -25599, 10, -4 }, { -16044, 10, -4 }, { -32921, 10, -4 }, { 29098, 10, -4 }, { 32429, 10, -4 }, { 38861, 10, -4 }, { 15267, 10, -4 }, { -6382, 10, -4 }, { 45521, 10, -4 }, { 51954, 10, -4 }, { 7411, 10, -4 }, { 55284, 10, -4 }, { -63788, 10, -4 }, { -51688, 10, -4 }, { -55193, 10, -4 }, { -58696, 10, -4 }, { -34361, 10, -4 }, { -33732, 10, -4 }, { -40013, 10, -4 }, { -4437, 10, -3 }, { -56751, 10, -4 }, { -2722, 10, -3 }, { -2704, 10, -3 }, { -14006, 10, -4 }, { -8342, 10, -4 }, { -15053, 10, -4 }, { -429, 10, -2 }, { -32231, 10, -4 }, { -25741, 10, -4 }, { 11562, 10, -4 }, { 48139, 10, -4 }, { 59629, 10, -4 }, { 10849, 10, -4 }, { 27294, 10, -4 }, { 43941, 10, -4 }, { 68575, 10, -4 } }, y { { -23967, 10, -4 }, { 22165, 10, -4 }, { -24137, 10, -4 }, { 9215, 10, -4 }, { -11221, 10, -4 }, { -625, 10, -4 }, { 13949, 10, -4 }, { -10261, 10, -4 }, { 19209, 10, -4 }, { -17864, 10, -4 }, { -11262, 10, -4 }, { 24897, 10, -4 }, { -278, 10, -2 }, { 29666, 10, -4 }, { 2696, 10, -3 }, { -1092, 10, -4 }, { 1227, 10, -3 }, { -10991, 10, -4 }, { -4746, 10, -4 }, { -15626, 10, -4 }, { 15735, 10, -4 }, { -7528, 10, -4 }, { -1278, 10, -3 }, { 5835, 10, -4 }, { -3797, 10, -4 }, { -1205, 10, -4 }, { 14911, 10, -4 }, { 20136, 10, -4 }, { 18381, 10, -4 }, { -16891, 10, -4 }, { -4021, 10, -4 }, { -21241, 10, -4 }, { -9098, 10, -4 }, { -3755, 10, -3 }, { -2935, 10, -3 }, { 2795, 10, -3 }, { 24402, 10, -4 }, { 40407, 10, -4 }, { 23613, 10, -4 }, { 37599, 10, -4 }, { 215, 10, -2 }, { -117, 10, -4 }, { 26146, 10, -4 }, { -15177, 10, -4 }, { -17313, 10, -4 }, { 30731, 10, -4 }, { -29463, 10, -4 }, { 18857, 10, -4 } }, z { { -5501, 10, -4 }, { 1623, 10, -4 }, { 3801, 10, -4 }, { -7119, 10, -4 }, { 13757, 10, -4 }, { -10218, 10, -4 }, { -5682, 10, -4 }, { -304, 10, -3 }, { -7785, 10, -4 }, { -9035, 10, -4 }, { 1185, 10, -3 }, { 1261, 10, -4 }, { -2709, 10, -4 }, { -2818, 10, -4 }, { 15794, 10, -4 }, { 2812, 10, -4 }, { 596, 10, -4 }, { 169, 10, -3 }, { 6346, 10, -4 }, { 3602, 10, -4 }, { -2745, 10, -4 }, { -1649, 10, -4 }, { -965, 10, -4 }, { -3865, 10, -4 }, { -8646, 10, -4 }, { -21049, 10, -4 }, { 4678, 10, -4 }, { -11622, 10, -4 }, { -1805, 10, -3 }, { -19831, 10, -4 }, { 17112, 10, -4 }, { 15855, 10, -4 }, { 14364, 10, -4 }, { -7436, 10, -4 }, { 8011, 10, -4 }, { -1344, 10, -3 }, { 2917, 10, -4 }, { -94, 10, -3 }, { 18669, 10, -4 }, { 18303, 10, -4 }, { 22007, 10, -4 }, { 15462, 10, -4 }, { -4477, 10, -4 }, { -2545, 10, -4 }, { -10204, 10, -4 }, { -275, 10, -4 }, { 2555, 10, -4 }, { -8291, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0426673C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 467942, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40615, 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 { "10429389 16 17915478111674957966", "10454371 7 18341341075847562756", "10670039 82 18410287029828197477", "10730089 173 18410011048177981365", "11578080 2 17416383558889179224", "12107183 9 17977097960121066946", "12596602 18 17240480329501361635", "14251757 5 18341893043094561787", "14251764 38 18269558247535134605", "14840074 17 18113904810730038629", "14931854 50 18339910555416536293", "15003188 33 18342177709448342054", "15183329 4 18413106165163341950", "15575132 122 18115580449355133877", "15876981 60 18265613376272643199", "17492 54 18262779802170104253", "17844677 252 18335144223343079790", "19958102 18 18059583459812348942", "20101258 96 17905047298556350523", "20775438 99 16545751919766011111", "21236236 1 18411703175040419136", "21623110 236 18409453570598951145", "221357 26 18343015622801455661", "23559900 14 18269827760917760496", "445580 37 18335431188031345596", "469060 322 16515683351578248127", "59567204 34 18410293648858642916", "59755656 520 17095238133391038946", "6299153 45 18189044310116842074" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46456, 10, -2 }, { 1456, 10, -2 }, { 347, 10, -2 }, { 104, 10, -2 }, { 1112, 10, -2 }, { 86, 10, -2 }, { 23, 10, -2 }, { 289, 10, -2 }, { -281, 10, -2 }, { -297, 10, -2 }, { 15, 10, -2 }, { -104, 10, -2 }, { 13, 10, -2 }, { -68, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 946633, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2693, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 57, 18, 81, 79, 70, 90, 119, 49, 68, 124, 3, 55, 130, 19, 13, 66, 87, 132, 63, 20, 91, 120, 28, 78, 86, 21, 38, 71, 59, 54, 125, 58, 109, 106, 7, 35, 105, 136, 76, 73, 74, 26, 23, 37, 107, 121, 101, 41, 42, 139, 60, 102, 129, 44, 32, 64, 113, 56, 53, 47, 135, 98, 50, 51, 80, 17, 14, 43, 52, 83, 6, 88, 128, 30, 25, 123, 72, 67, 34, 127, 27, 110, 85, 118, 122, 8, 95, 62, 134, 131, 33, 82, 94, 36, 84, 2, 16, 22, 115, 10, 31, 117, 61, 12, 48, 5, 92, 133, 89, 40, 9, 46, 111, 65, 103, 4, 69, 137, 100, 99, 15, 45, 116, 29, 114, 93, 108, 39, 138, 75, 24, 104, 97, 126, 11, 112, 77, 96 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "33", "1 -0.43", "10 -0.29", "11 0.14", "12 -0.28", "13 0.42", "14 0.14", "15 0.14", "16 0.03", "17 0.08", "18 0.08", "19 -0.18", "2 -0.53", "20 0.71", "21 -0.15", "22 -0.15", "23 -0.14", "24 0.08", "29 0.15", "3 -0.53", "30 0.15", "4 -0.53", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.45", "47 0.45", "48 0.45", "5 -0.57", "6 0.14", "7 0.14", "8 -0.28", "9 -0.29" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 11 hydrophobe", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 acceptor", "3 12 14 15 hydrophobe", "4 6 7 8 9 hydrophobe", "6 16 17 18 21 22 24 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 20 } } }