PC-Compounds ::= { { id { id cid 57998873 }, 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, 51 }, element { 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 19, 20 }, aid2 { 17, 51, 17, 4, 5, 22, 23, 8, 24, 25, 10, 26, 27, 7, 9, 28, 29, 11, 30, 31, 13, 32, 33, 12, 34, 35, 14, 36, 37, 15, 38, 39, 16, 40, 41, 17, 42, 43, 18, 44, 45, 19, 46, 47, 48, 49, 50, 20, 21, 21 }, order { single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, triple, triple, single } }, 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, 51 }, conformers { { x { { 86223, 10, -4 }, { 84755, 10, -4 }, { 44521, 10, -4 }, { 50757, 10, -4 }, { 32849, 10, -4 }, { -7292, 10, -3 }, { -60528, 10, -4 }, { 6264, 10, -3 }, { -85067, 10, -4 }, { 26829, 10, -4 }, { -48679, 10, -4 }, { -97375, 10, -4 }, { 68917, 10, -4 }, { 14927, 10, -4 }, { -36388, 10, -4 }, { -109105, 10, -4 }, { 80588, 10, -4 }, { 3693, 10, -4 }, { -25163, 10, -4 }, { -5495, 10, -4 }, { -15981, 10, -4 }, { 41015, 10, -4 }, { 52147, 10, -4 }, { 54101, 10, -4 }, { 43198, 10, -4 }, { 36303, 10, -4 }, { 25259, 10, -4 }, { -70538, 10, -4 }, { -75545, 10, -4 }, { -57867, 10, -4 }, { -62826, 10, -4 }, { 70248, 10, -4 }, { 59359, 10, -4 }, { -87549, 10, -4 }, { -82388, 10, -4 }, { 23704, 10, -4 }, { 34537, 10, -4 }, { -51465, 10, -4 }, { -46284, 10, -4 }, { -100249, 10, -4 }, { -94996, 10, -4 }, { 61398, 10, -4 }, { 72478, 10, -4 }, { 11599, 10, -4 }, { 18082, 10, -4 }, { -38825, 10, -4 }, { -33422, 10, -4 }, { -106636, 10, -4 }, { -117803, 10, -4 }, { -11192, 10, -3 }, { 93939, 10, -4 } }, y { { -32136, 10, -4 }, { -21205, 10, -4 }, { 11966, 10, -4 }, { 1371, 10, -4 }, { 19062, 10, -4 }, { -5632, 10, -4 }, { -9878, 10, -4 }, { -5496, 10, -4 }, { -14637, 10, -4 }, { 29891, 10, -4 }, { -628, 10, -4 }, { -10543, 10, -4 }, { -16341, 10, -4 }, { 37037, 10, -4 }, { -4609, 10, -4 }, { -19859, 10, -4 }, { -23271, 10, -4 }, { 27923, 10, -4 }, { 4524, 10, -4 }, { 20489, 10, -4 }, { 11974, 10, -4 }, { 7257, 10, -4 }, { 19336, 10, -4 }, { 6028, 10, -4 }, { -6126, 10, -4 }, { 23624, 10, -4 }, { 11612, 10, -4 }, { -5652, 10, -4 }, { 4689, 10, -4 }, { -20195, 10, -4 }, { -9721, 10, -4 }, { 1992, 10, -4 }, { -9937, 10, -4 }, { -14506, 10, -4 }, { -24981, 10, -4 }, { 2539, 10, -3 }, { 37327, 10, -4 }, { 9732, 10, -4 }, { -921, 10, -4 }, { -28, 10, -3 }, { -10686, 10, -4 }, { -23946, 10, -4 }, { -11841, 10, -4 }, { 45084, 10, -4 }, { 41772, 10, -4 }, { -4487, 10, -4 }, { -14861, 10, -4 }, { -30161, 10, -4 }, { -16761, 10, -4 }, { -19709, 10, -4 }, { -36699, 10, -4 } }, z { { -7222, 10, -4 }, { 12679, 10, -4 }, { 5834, 10, -4 }, { -3274, 10, -4 }, { -1063, 10, -4 }, { 3017, 10, -4 }, { -4895, 10, -4 }, { 3531, 10, -4 }, { 604, 10, -4 }, { 7956, 10, -4 }, { -2012, 10, -4 }, { 8702, 10, -4 }, { -5222, 10, -4 }, { 153, 10, -3 }, { -10182, 10, -4 }, { 605, 10, -3 }, { 1381, 10, -4 }, { -1054, 10, -4 }, { -7639, 10, -4 }, { -3163, 10, -4 }, { -5559, 10, -4 }, { 15099, 10, -4 }, { 8634, 10, -4 }, { -12623, 10, -4 }, { -5907, 10, -4 }, { -1042, 10, -3 }, { -3705, 10, -4 }, { 13727, 10, -4 }, { 381, 10, -4 }, { -23, 10, -2 }, { -15617, 10, -4 }, { 6074, 10, -4 }, { 13014, 10, -4 }, { -10082, 10, -4 }, { 3098, 10, -4 }, { 17466, 10, -4 }, { 10326, 10, -4 }, { -4338, 10, -4 }, { 8695, 10, -4 }, { 6146, 10, -4 }, { 194, 10, -2 }, { -761, 10, -3 }, { -14559, 10, -4 }, { 8187, 10, -4 }, { -784, 10, -3 }, { -2087, 10, -3 }, { -7676, 10, -4 }, { 8809, 10, -4 }, { 11926, 10, -4 }, { -4527, 10, -4 }, { -3237, 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 "0374FE1900000001" }, { 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 { -8255, 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 { 20354, 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 { "10533779 1 8646477506621119246", "10666366 153 18113610206454561509", "11638347 137 18336269063727012603", "11761917 87 18261967327332772195", "12592606 108 18409731759761877305", "13533116 47 18270960279474896153", "14142895 15 8574715689911253985", "14202775 3 18189620613831163403", "14216079 64 18411419522478249317", "14347424 109 17988362684280938097", "14359421 15 17822005368349925258", "14617042 71 9367350345040878635", "15419008 145 18130795525899845401", "20165401 70 18342172323612139807", "20982279 24 17822868571641472619", "21130935 74 18125438868367717899", "21130990 3 18340209596804530702", "21150785 3 11747202594733228285", "21344244 181 18114461244716347346", "22864921 267 18131627911023303176", "22899556 105 17968371226805134826", "270888 7 8934992686327765428", "2835820 83 18410857625393851790", "2851757 41 18340208493103677526", "33532 11 18410854404146501325", "5283384 27 10375869679818974365", "57828716 42 18411140226717208270", "6327066 14 8502363448021103728", "636783 164 17488744459291279137" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42043, 10, -2 }, { 3699, 10, -2 }, { 397, 10, -2 }, { 93, 10, -2 }, { 4388, 10, -2 }, { 163, 10, -2 }, { -4, 10, -2 }, { -4826, 10, -2 }, { -842, 10, -2 }, { -919, 10, -2 }, { -35, 10, -2 }, { -3, 10, -2 }, { -15, 10, -2 }, { 126, 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 { 783958, 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 { 2603, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 60, 78, 58, 54, 89, 30, 4, 12, 9, 21, 82, 34, 36, 83, 15, 8, 55, 18, 33, 50, 63, 88, 41, 86, 43, 73, 22, 77, 62, 13, 68, 70, 65, 48, 14, 69, 2, 90, 56, 24, 46, 49, 35, 40, 61, 94, 32, 39, 26, 92, 37, 38, 84, 76, 53, 75, 57, 72, 95, 91, 66, 85, 31, 10, 20, 81, 25, 67, 87, 42, 93, 45, 5, 44, 3, 71, 28, 6, 17, 47, 16, 52, 51, 7, 64, 79, 19, 23, 29, 80, 27, 74, 59, 11 } } } } }, 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 { "9", "1 -0.65", "13 0.06", "14 0.2", "15 0.2", "17 0.66", "18 -0.2", "19 -0.2", "2 -0.57", "51 0.5" } }, { 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 { 12, 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 { "4", "1 1 acceptor", "1 16 hydrophobe", "1 2 acceptor", "3 1 2 17 anion" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }