PC-Compounds ::= { { id { id cid 69096380 }, 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 }, element { f, f, f, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 15, 17, 17, 18, 19, 19, 20, 20, 21, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 22, 22, 22, 16, 16, 19, 22, 10, 14, 31, 9, 11, 35, 14, 26, 21, 15, 17, 13, 15, 14, 16, 20, 18, 21, 30, 18, 32, 33, 23, 24, 25, 34, 36, 27, 37, 28, 38, 26, 39, 40, 29, 41, 29, 42, 43 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, double, single, double, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { -4413, 10, -4 }, { -24769, 10, -4 }, { -16263, 10, -4 }, { -2266, 10, -3 }, { -22453, 10, -4 }, { 9234, 10, -4 }, { 48509, 10, -4 }, { 14276, 10, -4 }, { 58686, 10, -4 }, { 21086, 10, -4 }, { 39614, 10, -4 }, { -8739, 10, -4 }, { 44456, 10, -4 }, { 4873, 10, -4 }, { 27963, 10, -4 }, { -18634, 10, -4 }, { 25726, 10, -4 }, { 37437, 10, -4 }, { -31905, 10, -4 }, { -12974, 10, -4 }, { 56186, 10, -4 }, { -1705, 10, -3 }, { -32509, 10, -4 }, { -4044, 10, -3 }, { -3599, 10, -4 }, { 9782, 10, -4 }, { -41651, 10, -4 }, { -49582, 10, -4 }, { -50187, 10, -4 }, { 24484, 10, -4 }, { 3514, 10, -4 }, { 20279, 10, -4 }, { 40949, 10, -4 }, { -2354, 10, -3 }, { 4821, 10, -3 }, { 63011, 10, -4 }, { -25609, 10, -4 }, { -40395, 10, -4 }, { -667, 10, -3 }, { 1749, 10, -3 }, { -42003, 10, -4 }, { -56261, 10, -4 }, { -57283, 10, -4 } }, y { { 8087, 10, -4 }, { 11553, 10, -4 }, { -862, 10, -3 }, { 8828, 10, -4 }, { 1269, 10, -4 }, { 5229, 10, -4 }, { -7861, 10, -4 }, { 27446, 10, -4 }, { -16445, 10, -4 }, { -2053, 10, -4 }, { -7453, 10, -4 }, { 20071, 10, -4 }, { -16565, 10, -4 }, { 17977, 10, -4 }, { -9, 10, -4 }, { 9652, 10, -4 }, { -11139, 10, -4 }, { -18507, 10, -4 }, { -936, 10, -3 }, { 32694, 10, -4 }, { -21722, 10, -4 }, { 31, 10, -2 }, { -15456, 10, -4 }, { -13541, 10, -4 }, { 42697, 10, -4 }, { 39591, 10, -4 }, { -25733, 10, -4 }, { -23817, 10, -4 }, { -29913, 10, -4 }, { 6897, 10, -4 }, { 1159, 10, -4 }, { -12619, 10, -4 }, { -25543, 10, -4 }, { 34851, 10, -4 }, { -2535, 10, -4 }, { -29112, 10, -4 }, { -13219, 10, -4 }, { -8855, 10, -4 }, { 52609, 10, -4 }, { 47038, 10, -4 }, { -3061, 10, -3 }, { -27046, 10, -4 }, { -37936, 10, -4 } }, z { { 16166, 10, -4 }, { 23393, 10, -4 }, { 2295, 10, -3 }, { -19844, 10, -4 }, { 2589, 10, -4 }, { -11352, 10, -4 }, { 1554, 10, -3 }, { -516, 10, -3 }, { 13747, 10, -4 }, { -8832, 10, -4 }, { 5144, 10, -4 }, { -5805, 10, -4 }, { -4176, 10, -4 }, { -7328, 10, -4 }, { 3175, 10, -4 }, { -8188, 10, -4 }, { -18363, 10, -4 }, { -1619, 10, -3 }, { 188, 10, -4 }, { -18, 10, -2 }, { 1742, 10, -4 }, { 16152, 10, -4 }, { -12343, 10, -4 }, { 10396, 10, -4 }, { 528, 10, -4 }, { -1277, 10, -4 }, { -14667, 10, -4 }, { 8074, 10, -4 }, { -4459, 10, -4 }, { 10781, 10, -4 }, { -18705, 10, -4 }, { -27663, 10, -4 }, { -23675, 10, -4 }, { -446, 10, -4 }, { 24144, 10, -4 }, { -2213, 10, -4 }, { -20402, 10, -4 }, { 20194, 10, -4 }, { 3662, 10, -4 }, { 412, 10, -4 }, { -24366, 10, -4 }, { 16007, 10, -4 }, { -6258, 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 "041E53BC00000001" }, { 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 { 1072206, 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 { 50838, 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 { "11370993 144 16986596347729027566", "11552529 35 18128824040872444216", "12107183 9 18342192068130102811", "12293681 25 17533783972789485059", "12363563 72 18334863822239698326", "12553582 1 18265354878959313750", "12788726 201 18117582642195465892", "13004483 165 18342177786672941749", "13083527 12 18340202002969788572", "13583140 156 16271643378343910538", "13782708 43 18129383692946000030", "13878862 14 10157492295984174931", "13911987 19 17538585587482428956", "14178342 30 17987532436857910839", "14844126 61 18263923224641304584", "14950920 106 16916233148302135730", "15342168 16 10519717656831498819", "15513586 35 13540166318531930842", "16114785 44 17697878072947856201", "1813 80 18341900731149149855", "20771845 35 18128231537159433944", "20775438 99 17467623136942940939", "20832881 197 18187651327684157825", "21133410 52 17696734929633199350", "21133410 58 18267289015093975727", "21304303 282 17539945313528892549", "21421861 104 17913233093804510273", "21796203 349 18121249663908483962", "23559900 14 17096084830490459607", "3027735 51 18041277652098669867", "394222 165 17268645595795255645", "4015057 19 14996295699591907902", "463206 1 18187366570783702067", "469060 322 18341622502920236835", "484985 159 18191020097508671191", "56638632 33 18057313101455410123", "57527293 21 18341902836210411792", "57527585 103 16445345290082776202", "613672 6 18340760485856795583", "7970288 3 18408040736132028427" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54421, 10, -2 }, { 1094, 10, -2 }, { 447, 10, -2 }, { 183, 10, -2 }, { 607, 10, -2 }, { 48, 10, -1 }, { 44, 10, -2 }, { -1507, 10, -2 }, { 199, 10, -2 }, { -123, 10, -2 }, { -68, 10, -2 }, { -32, 10, -2 }, { -51, 10, -2 }, { -54, 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 { 121387, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2885, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 29, 144, 78, 55, 143, 168, 162, 26, 195, 82, 151, 104, 170, 175, 141, 163, 153, 188, 152, 75, 138, 142, 106, 173, 122, 187, 112, 74, 105, 184, 194, 49, 148, 166, 95, 111, 118, 60, 190, 196, 70, 93, 84, 181, 129, 63, 147, 96, 42, 21, 71, 192, 117, 35, 34, 61, 145, 198, 19, 160, 149, 158, 113, 136, 94, 59, 66, 67, 91, 180, 10, 7, 185, 40, 17, 156, 182, 14, 16, 58, 64, 165, 132, 92, 54, 121, 77, 189, 83, 56, 114, 155, 39, 76, 186, 123, 146, 73, 137, 5, 119, 86, 103, 8, 90, 133, 178, 176, 169, 11, 140, 100, 124, 79, 126, 128, 131, 159, 134, 45, 191, 47, 51, 9, 44, 98, 108, 37, 197, 174, 109, 99, 164, 161, 193, 157, 116, 85, 179, 120, 183, 88, 81, 150, 48, 31, 33, 20, 65, 23, 27, 68, 15, 41, 89, 72, 167, 139, 107, 97, 38, 115, 80, 52, 50, 172, 125, 4, 43, 130, 24, 22, 13, 110, 62, 30, 12, 177, 25, 87, 69, 171, 32, 2, 57, 127, 101, 102, 6, 18, 135, 154, 46, 53, 3, 36, 28 } } } } }, 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 { "42", "1 -0.34", "10 0.1", "11 -0.15", "12 0.09", "14 0.41", "15 -0.15", "16 0.54", "17 -0.15", "18 -0.15", "19 0.12", "2 -0.34", "20 -0.15", "21 0.14", "22 1.32", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.16", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 0.15", "31 0.4", "32 0.15", "33 0.15", "34 0.15", "35 0.27", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.48", "6 -0.6", "7 0.3", "8 -0.62", "9 -0.71" } }, { 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 { 6, 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 { "10", "1 4 acceptor", "1 6 cation", "1 6 donor", "1 7 donor", "1 8 acceptor", "1 9 acceptor", "5 7 9 11 13 21 rings", "6 10 11 13 15 17 18 rings", "6 19 23 24 27 28 29 rings", "6 8 12 14 20 25 26 rings" } } }, count { heavy-atom 29, 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 9 } } }