PC-Compounds ::= { { id { id cid 56924662 }, 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, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24 }, aid2 { 16, 17, 16, 24, 50, 5, 9, 10, 25, 6, 26, 27, 11, 12, 8, 15, 16, 28, 13, 14, 29, 30, 31, 32, 33, 34, 13, 35, 14, 36, 37, 38, 39, 40, 41, 20, 21, 19, 22, 23, 24, 42, 43, 22, 46, 23, 47, 44, 45, 48, 49 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 15, bottom 16, below 28, parity any, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 7683, 10, -4 }, { 13841, 10, -4 }, { 67891, 10, -4 }, { -50314, 10, -4 }, { -53391, 10, -4 }, { -4136, 10, -3 }, { -7202, 10, -4 }, { -19113, 10, -4 }, { -39938, 10, -4 }, { -63199, 10, -4 }, { -33418, 10, -4 }, { -38175, 10, -4 }, { -22295, 10, -4 }, { -27052, 10, -4 }, { -7974, 10, -4 }, { 5997, 10, -4 }, { 19523, 10, -4 }, { 43175, 10, -4 }, { 5582, 10, -3 }, { 19654, 10, -4 }, { 31217, 10, -4 }, { 3148, 10, -3 }, { 43044, 10, -4 }, { 64107, 10, -4 }, { -46324, 10, -4 }, { -57787, 10, -4 }, { -61123, 10, -4 }, { -6285, 10, -4 }, { -38761, 10, -4 }, { -30078, 10, -4 }, { -4291, 10, -3 }, { -61276, 10, -4 }, { -70651, 10, -4 }, { -67562, 10, -4 }, { -35798, 10, -4 }, { -44272, 10, -4 }, { -16201, 10, -4 }, { -24699, 10, -4 }, { -8013, 10, -4 }, { -17091, 10, -4 }, { 603, 10, -4 }, { 61834, 10, -4 }, { 5357, 10, -3 }, { 31457, 10, -4 }, { 52078, 10, -4 }, { 10572, 10, -4 }, { 31173, 10, -4 }, { 73185, 10, -4 }, { 58386, 10, -4 }, { 73144, 10, -4 } }, y { { -8797, 10, -4 }, { -2138, 10, -3 }, { 2316, 10, -4 }, { 23371, 10, -4 }, { 869, 10, -3 }, { -398, 10, -4 }, { -26136, 10, -4 }, { -17187, 10, -4 }, { 29501, 10, -4 }, { 31621, 10, -4 }, { -2283, 10, -4 }, { -6907, 10, -4 }, { -10677, 10, -4 }, { -15302, 10, -4 }, { -38142, 10, -4 }, { -18709, 10, -4 }, { -1564, 10, -4 }, { 12875, 10, -4 }, { 20588, 10, -4 }, { 9944, 10, -4 }, { -5851, 10, -4 }, { 17162, 10, -4 }, { 1368, 10, -4 }, { 15898, 10, -4 }, { 23841, 10, -4 }, { 8086, 10, -4 }, { 4815, 10, -4 }, { -30415, 10, -4 }, { 40208, 10, -4 }, { 24953, 10, -4 }, { 28391, 10, -4 }, { 4201, 10, -3 }, { 27571, 10, -4 }, { 31644, 10, -4 }, { 2695, 10, -4 }, { -5497, 10, -4 }, { -1198, 10, -3 }, { -20289, 10, -4 }, { -34998, 10, -4 }, { -43948, 10, -4 }, { -44815, 10, -4 }, { 19672, 10, -4 }, { 3127, 10, -3 }, { 261, 10, -2 }, { -2087, 10, -4 }, { 13327, 10, -4 }, { -14805, 10, -4 }, { 21945, 10, -4 }, { 16683, 10, -4 }, { -259, 10, -4 } }, z { { 8417, 10, -4 }, { -10267, 10, -4 }, { -8256, 10, -4 }, { 2256, 10, -4 }, { -1288, 10, -4 }, { -629, 10, -4 }, { 1238, 10, -4 }, { 584, 10, -4 }, { -7181, 10, -4 }, { 1803, 10, -4 }, { -11942, 10, -4 }, { 1129, 10, -3 }, { -11336, 10, -4 }, { 11897, 10, -4 }, { -8405, 10, -4 }, { -1252, 10, -4 }, { 6818, 10, -4 }, { 3609, 10, -4 }, { 1895, 10, -4 }, { -1065, 10, -4 }, { 13096, 10, -4 }, { -267, 10, -3 }, { 1149, 10, -3 }, { -10104, 10, -4 }, { 12471, 10, -4 }, { -11338, 10, -4 }, { 5482, 10, -4 }, { 11321, 10, -4 }, { -5168, 10, -4 }, { -5845, 10, -4 }, { -17664, 10, -4 }, { 4688, 10, -4 }, { 8732, 10, -4 }, { -8244, 10, -4 }, { -21304, 10, -4 }, { 20175, 10, -4 }, { -20237, 10, -4 }, { 21262, 10, -4 }, { -18901, 10, -4 }, { -6616, 10, -4 }, { -6998, 10, -4 }, { 11035, 10, -4 }, { 81, 10, -3 }, { -8853, 10, -4 }, { 16447, 10, -4 }, { -598, 10, -3 }, { 19252, 10, -4 }, { -10998, 10, -4 }, { -19408, 10, -4 }, { -16022, 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 "036499F600000001" }, { 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 { 621406, 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 { 35521, 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 { "105312 117 18342175617630360342", "10670039 82 18411133662350699980", "12107183 9 18263065653244132610", "12293681 160 17703792505070106891", "12293681 25 11598565131789260063", "12390115 104 18413113861749790177", "12596602 18 17168139044679438737", "13785724 45 17832695773931033658", "13944108 23 17908424645472232033", "14211702 104 9150910385854685064", "14251764 38 18124314905122361161", "14257110 125 18410572873377641181", "14294032 229 18272934964515630475", "14347329 18 18411694383374493584", "14790565 3 18408885135618813036", "14856354 85 16515971483802071530", "14931854 50 17916859128624621209", "15052358 14 18271820020943357222", "15163728 17 18412827958603970127", "15183329 4 18271813449711952718", "1601671 61 18335135449557895644", "17349148 13 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"Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4763, 10, -1 }, { 1535, 10, -2 }, { 377, 10, -2 }, { 118, 10, -2 }, { 929, 10, -2 }, { 52, 10, -2 }, { -4, 10, -2 }, { -1639, 10, -2 }, { 102, 10, -2 }, { -391, 10, -2 }, { 77, 10, -2 }, { 24, 10, -2 }, { 3, 10, -1 }, { -29, 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 { 991112, 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 "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 8, 22, 21, 33, 35, 14, 20, 37, 28, 44, 2, 38, 3, 41, 34, 15, 42, 36, 18, 31, 17, 27, 32, 5, 19, 29, 26, 10, 40, 25, 23, 30, 13, 7, 39, 12, 16, 43, 4, 9, 24, 6 } } } } }, 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 { "29", "1 -0.23", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "16 0.66", "17 0.08", "18 -0.14", "19 0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.28", "3 -0.68", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 0.14", "50 0.4", "6 -0.14", "7 0.2", "8 -0.14" } }, { 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 { "7", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "3 4 9 10 hydrophobe", "6 17 18 20 21 22 23 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }