PC-Compounds ::= { { id { id cid 58174762 }, 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, 52, 53, 54, 55, 56, 57, 58 }, element { s, p, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24 }, aid2 { 3, 4, 5, 25, 6, 12, 13, 58, 8, 9, 26, 10, 11, 14, 27, 10, 28, 29, 11, 30, 31, 32, 33, 34, 35, 15, 36, 37, 16, 38, 39, 17, 18, 19, 20, 40, 21, 22, 41, 23, 42, 24, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 25, 56, 25, 57 }, order { single, double, 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, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, 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, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -65954, 10, -4 }, { 40337, 10, -4 }, { -69186, 10, -4 }, { -72061, 10, -4 }, { -69268, 10, -4 }, { 21935, 10, -4 }, { -5863, 10, -4 }, { 16493, 10, -4 }, { 14793, 10, -4 }, { 1333, 10, -4 }, { -37, 10, -3 }, { 41118, 10, -4 }, { 45467, 10, -4 }, { -2093, 10, -3 }, { 55255, 10, -4 }, { 42378, 10, -4 }, { -26632, 10, -4 }, { -29073, 10, -4 }, { 60477, 10, -4 }, { 5562, 10, -3 }, { 46436, 10, -4 }, { 49708, 10, -4 }, { -40477, 10, -4 }, { -42918, 10, -4 }, { -4862, 10, -3 }, { 19999, 10, -4 }, { -3561, 10, -4 }, { 18253, 10, -4 }, { 20829, 10, -4 }, { 18318, 10, -4 }, { 16997, 10, -4 }, { -919, 10, -4 }, { -2253, 10, -4 }, { -5136, 10, -4 }, { -2741, 10, -4 }, { 34449, 10, -4 }, { 37835, 10, -4 }, { 56314, 10, -4 }, { 41253, 10, -4 }, { 6204, 10, -3 }, { 31636, 10, -4 }, { -20482, 10, -4 }, { -24783, 10, -4 }, { 5349, 10, -3 }, { 70028, 10, -4 }, { 62379, 10, -4 }, { 49247, 10, -4 }, { 65815, 10, -4 }, { 52098, 10, -4 }, { 57193, 10, -4 }, { 43972, 10, -4 }, { 41149, 10, -4 }, { 6044, 10, -3 }, { 48588, 10, -4 }, { 45722, 10, -4 }, { -44684, 10, -4 }, { -49058, 10, -4 }, { -78716, 10, -4 } }, y { { -1161, 10, -4 }, { -512, 10, -4 }, { -6167, 10, -4 }, { 11962, 10, -4 }, { -12, 10, -1 }, { -3366, 10, -4 }, { 5859, 10, -4 }, { -1407, 10, -4 }, { 5836, 10, -4 }, { -3361, 10, -4 }, { 3895, 10, -4 }, { 14923, 10, -4 }, { -12695, 10, -4 }, { 4094, 10, -4 }, { 2087, 10, -3 }, { -27245, 10, -4 }, { -8203, 10, -4 }, { 14771, 10, -4 }, { 24119, 10, -4 }, { 33555, 10, -4 }, { -37144, 10, -4 }, { -30801, 10, -4 }, { -9824, 10, -4 }, { 13151, 10, -4 }, { 852, 10, -4 }, { -1366, 10, -3 }, { 16204, 10, -4 }, { 8697, 10, -4 }, { -8444, 10, -4 }, { 3859, 10, -4 }, { 16385, 10, -4 }, { -13895, 10, -4 }, { -1385, 10, -4 }, { 10989, 10, -4 }, { -6142, 10, -4 }, { 22465, 10, -4 }, { 13216, 10, -4 }, { -11627, 10, -4 }, { -10516, 10, -4 }, { 1356, 10, -3 }, { -28641, 10, -4 }, { -16657, 10, -4 }, { 24408, 10, -4 }, { 30517, 10, -4 }, { 29462, 10, -4 }, { 15141, 10, -4 }, { 41394, 10, -4 }, { 37483, 10, -4 }, { 31434, 10, -4 }, { -36651, 10, -4 }, { -47418, 10, -4 }, { -3492, 10, -3 }, { -28719, 10, -4 }, { -41481, 10, -4 }, { -25454, 10, -4 }, { -19514, 10, -4 }, { 21583, 10, -4 }, { -7748, 10, -4 } }, z { { 799, 10, -4 }, { -6441, 10, -4 }, { 16023, 10, -4 }, { -742, 10, -4 }, { -8319, 10, -4 }, { -6002, 10, -4 }, { -1282, 10, -4 }, { 8202, 10, -4 }, { -15976, 10, -4 }, { 8704, 10, -4 }, { -15512, 10, -4 }, { 3352, 10, -4 }, { 6208, 10, -4 }, { -752, 10, -4 }, { 4339, 10, -4 }, { 2339, 10, -4 }, { -4044, 10, -4 }, { 3024, 10, -4 }, { -9692, 10, -4 }, { 12926, 10, -4 }, { 13308, 10, -4 }, { -10634, 10, -4 }, { -3556, 10, -4 }, { 3512, 10, -4 }, { 221, 10, -4 }, { -9213, 10, -4 }, { 1651, 10, -4 }, { 11991, 10, -4 }, { 15349, 10, -4 }, { -2618, 10, -3 }, { -13935, 10, -4 }, { 6608, 10, -4 }, { 18886, 10, -4 }, { -22393, 10, -4 }, { -1926, 10, -3 }, { -966, 10, -4 }, { 13649, 10, -4 }, { 753, 10, -3 }, { 16061, 10, -4 }, { 8924, 10, -4 }, { 744, 10, -4 }, { -6998, 10, -4 }, { 5631, 10, -4 }, { -15198, 10, -4 }, { -9064, 10, -4 }, { -15645, 10, -4 }, { 8696, 10, -4 }, { 13673, 10, -4 }, { 23075, 10, -4 }, { 15309, 10, -4 }, { 10427, 10, -4 }, { 22637, 10, -4 }, { -9897, 10, -4 }, { -1284, 10, -3 }, { -19305, 10, -4 }, { -6091, 10, -4 }, { 6544, 10, -4 }, { 17994, 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 "0377AD2A00000001" }, { 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 { 49647, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40652, 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 { "10554248 39 17988353768049677205", "10595046 47 18413670218501267633", "11719270 70 14201387292169213481", "12107183 9 17908144274554928376", "12236239 1 18333732408190764605", "12596602 18 18409729556533059273", "12616971 3 17703497818526034493", "12730499 353 18409453613685183248", "13073987 5 18409733945910838969", "13533116 47 18409449163671971882", "13540713 4 17678436603456657252", "1361 4 18410855507990935519", "13782708 43 18262800662172379811", "13835254 42 18334294227967518180", "13955234 65 18410287000707821706", "14341114 176 18412830187470424449", "14347424 109 18411133597968044042", "14461889 52 18114465677122570722", "14565420 104 18269827787615790928", "15142526 21 17982440796991143384", "15183329 4 17275109435945298385", "17844677 252 18339646629127563816", "1813 80 17167866331214147582", "18222031 100 17022908917067865054", "18335252 98 18335709398674856939", "20157964 124 18410012152533280472", "20505436 4 17916861452522954732", "21049683 271 18188494563536336766", "21130935 74 18407762526089416763", "21315764 268 18410852127345057181", "21344244 78 18058717002448529456", "220451 1 18131633413177004679", "23081809 10 17847056680126245109", "23522609 53 17631472171030387217", "23559900 14 18408885143944431920", "23569943 247 17389380420467698715", "255183 451 18200039409536616262", "3004659 81 18271247123460958830", "3411729 13 18412824712199200126", "34797466 226 17703518769561601268", "3663271 9 18343306963882359689", "4073 2 18261959664357060010", "4325135 7 18342739658299869684", "4340502 62 18409727400591371098", "5104073 3 18339931419987761065", "6025842 7 18413108364655972430", "8988823 20 18410008815391170766", "9962374 69 18271515421547025726", "9971528 1 17894916209085260836" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50458, 10, -2 }, { 1952, 10, -2 }, { 327, 10, -2 }, { 128, 10, -2 }, { 238, 10, -1 }, { 136, 10, -2 }, { -7, 10, -2 }, { -154, 10, -2 }, { 248, 10, -2 }, { -949, 10, -2 }, { 9, 10, -1 }, { -81, 10, -2 }, { 8, 10, -2 }, { -8, 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 { 987979, 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 { 3047, 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, 47, 18, 46, 22, 39, 42, 44, 48, 17, 45, 11, 38, 32, 49, 7, 41, 33, 9, 31, 43, 50, 4, 20, 35, 40, 16, 19, 13, 12, 36, 3, 25, 27, 10, 6, 26, 15, 30, 14, 37, 21, 28, 5, 34, 24, 2, 29, 23, 8 } } } } }, 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 { "20", "1 1.49", "12 0.17", "13 0.17", "14 -0.14", "17 -0.15", "18 -0.15", "2 -0.5", "23 -0.15", "24 -0.15", "25 -0.01", "3 -0.68", "4 -0.65", "42 0.15", "43 0.15", "5 -0.65", "56 0.15", "57 0.15", "58 0.5", "6 0.17", "7 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 { 82, 10, -1 } }, { 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 15 19 20 hydrophobe", "3 16 21 22 hydrophobe", "4 1 3 4 5 anion", "6 14 17 18 23 24 25 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 25, 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 } } }