PC-Compounds ::= { { id { id cid 56928026 }, 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 }, element { o, o, o, n, n, n, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 14, 17, 22, 7, 8, 11, 9, 10, 13, 12, 22, 40, 9, 29, 30, 10, 31, 32, 33, 34, 35, 36, 12, 14, 17, 37, 38, 39, 15, 16, 18, 17, 19, 20, 41, 21, 42, 21, 43, 44, 23, 24, 25, 26, 45, 27, 46, 28, 47, 28, 48, 49 }, order { double, double, double, 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, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, 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 }, conformers { { x { { -29439, 10, -4 }, { -11404, 10, -4 }, { 8986, 10, -4 }, { -2663, 10, -4 }, { 185, 10, -2 }, { 7006, 10, -4 }, { 6266, 10, -4 }, { -3883, 10, -4 }, { 19917, 10, -4 }, { 9987, 10, -4 }, { -10611, 10, -4 }, { -6295, 10, -4 }, { 31612, 10, -4 }, { -2524, 10, -3 }, { -34644, 10, -4 }, { -29983, 10, -4 }, { -15559, 10, -4 }, { -48396, 10, -4 }, { -39034, 10, -4 }, { -57397, 10, -4 }, { -52722, 10, -4 }, { 1384, 10, -3 }, { 28293, 10, -4 }, { 37167, 10, -4 }, { 32985, 10, -4 }, { 50733, 10, -4 }, { 46551, 10, -4 }, { 55425, 10, -4 }, { 7599, 10, -4 }, { 1769, 10, -4 }, { -9701, 10, -4 }, { -9176, 10, -4 }, { 24985, 10, -4 }, { 26066, 10, -4 }, { 8783, 10, -4 }, { 14614, 10, -4 }, { 37806, 10, -4 }, { 36993, 10, -4 }, { 30577, 10, -4 }, { 12578, 10, -4 }, { -52301, 10, -4 }, { -35632, 10, -4 }, { -68055, 10, -4 }, { -59736, 10, -4 }, { 33714, 10, -4 }, { 26336, 10, -4 }, { 57646, 10, -4 }, { 50202, 10, -4 }, { 65987, 10, -4 } }, y { { 22764, 10, -4 }, { -26428, 10, -4 }, { -21473, 10, -4 }, { 19839, 10, -4 }, { 38894, 10, -4 }, { -6493, 10, -4 }, { 21537, 10, -4 }, { 31555, 10, -4 }, { 26617, 10, -4 }, { 36419, 10, -4 }, { 8845, 10, -4 }, { -3608, 10, -4 }, { 43879, 10, -4 }, { 11482, 10, -4 }, { 216, 10, -4 }, { -12623, 10, -4 }, { -15145, 10, -4 }, { 248, 10, -3 }, { -2323, 10, -3 }, { -8099, 10, -4 }, { -20936, 10, -4 }, { -15292, 10, -4 }, { -16972, 10, -4 }, { -20617, 10, -4 }, { -14888, 10, -4 }, { -22179, 10, -4 }, { -16449, 10, -4 }, { -20095, 10, -4 }, { 12145, 10, -4 }, { 28689, 10, -4 }, { 29214, 10, -4 }, { 39542, 10, -4 }, { 18801, 10, -4 }, { 28605, 10, -4 }, { 45665, 10, -4 }, { 2898, 10, -3 }, { 46113, 10, -4 }, { 36692, 10, -4 }, { 53249, 10, -4 }, { 699, 10, -4 }, { 12399, 10, -4 }, { -33331, 10, -4 }, { -6322, 10, -4 }, { -29165, 10, -4 }, { -22236, 10, -4 }, { -12246, 10, -4 }, { -25008, 10, -4 }, { -14873, 10, -4 }, { -21318, 10, -4 } }, z { { -4324, 10, -4 }, { 6087, 10, -4 }, { -1397, 10, -3 }, { -1873, 10, -4 }, { -685, 10, -4 }, { 3705, 10, -4 }, { -13329, 10, -4 }, { 6794, 10, -4 }, { -8648, 10, -4 }, { 11042, 10, -4 }, { -407, 10, -4 }, { 2212, 10, -4 }, { 3446, 10, -4 }, { -1942, 10, -4 }, { -533, 10, -4 }, { 2182, 10, -4 }, { 369, 10, -3 }, { -1943, 10, -4 }, { 3498, 10, -4 }, { -628, 10, -4 }, { 209, 10, -3 }, { -4527, 10, -4 }, { -1499, 10, -4 }, { -11625, 10, -4 }, { 11469, 10, -4 }, { -8783, 10, -4 }, { 14313, 10, -4 }, { 4187, 10, -4 }, { -18831, 10, -4 }, { -20335, 10, -4 }, { 15796, 10, -4 }, { 1448, 10, -4 }, { -2834, 10, -4 }, { -17508, 10, -4 }, { 16816, 10, -4 }, { 1767, 10, -3 }, { -5312, 10, -4 }, { 9733, 10, -4 }, { 9029, 10, -4 }, { 8266, 10, -4 }, { -4062, 10, -4 }, { 5615, 10, -4 }, { -1723, 10, -4 }, { 3112, 10, -4 }, { -21802, 10, -4 }, { 19645, 10, -4 }, { -16668, 10, -4 }, { 2442, 10, -3 }, { 6403, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0364A71A00000001" }, { 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 { 1004715, 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 { 50772, 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 { "10050765 1 18265895934145470883", "10190108 129 17185325777311640379", "10411042 1 18411140207896806494", "1100329 8 18267592299645024305", "11115154 58 17342622645743033037", "11578080 2 17096900590624092853", "11963148 33 17543627986594249747", "12156800 1 15911953564070831528", "12160290 23 17467660107730195820", "12166972 35 17821734901374010406", "12236239 1 17241048699693610186", "12422481 6 18046320167000223536", "12516196 113 18411699868042565546", "12788726 201 18116716201447344650", "13140716 1 18335990843918962987", "13383668 262 16373269262493470234", "133893 2 18118149032317256833", "13540713 4 18115865369153759843", "138480 1 18411420630975697284", "14028597 1 17557730206176352385", "140371 6 18198633142057967645", "14790565 3 17259063991783324865", "14955137 171 18272932708676202534", "15419008 47 17988072280900240530", "15927050 60 17836930366944508614", "15961568 22 18411418398378563484", "167882 2 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"Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54368, 10, -2 }, { 108, 10, -1 }, { 517, 10, -2 }, { 108, 10, -2 }, { 258, 10, -2 }, { 638, 10, -2 }, { 4, 10, -2 }, { -951, 10, -2 }, { -61, 10, -2 }, { -48, 10, -1 }, { -41, 10, -2 }, { -103, 10, -2 }, { -9, 10, -2 }, { 51, 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 { 1193639, 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 { 2911, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 2, 7, 4, 5, 3, 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 { "38", "1 -0.57", "10 0.27", "11 0.11", "12 0.12", "13 0.27", "14 0.47", "15 0.09", "16 0.09", "17 0.47", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.54", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "4 -0.84", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "6 -0.54", "7 0.37", "8 0.37", "9 0.27" } }, { 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 { 52, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 6 donor", "6 11 12 14 15 16 17 rings", "6 15 16 18 19 20 21 rings", "6 23 24 25 26 27 28 rings", "6 4 5 7 8 9 10 rings" } } }, count { heavy-atom 28, 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 4 } } }