PC-Compounds ::= { { id { id cid 74686536 }, 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 }, element { s, o, o, o, o, o, n, n, n, 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 }, charge { { aid 4, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24 }, aid2 { 10, 14, 12, 16, 19, 19, 25, 42, 10, 12, 13, 11, 16, 28, 17, 35, 36, 37, 11, 26, 12, 27, 15, 19, 15, 29, 30, 18, 17, 20, 31, 32, 33, 34, 21, 22, 23, 38, 24, 39, 25, 40, 25, 41 }, order { single, single, double, double, single, double, 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, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 7, bottom 11, below 26, parity any, type tetrahedral }, tetrahedral { center 11, above 8, top 10, bottom 12, below 27, parity any, type tetrahedral }, tetrahedral { center 17, above 9, top 16, bottom 20, below 31, 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 }, conformers { { x { { 25005, 10, -4 }, { 15933, 10, -4 }, { -1289, 10, -3 }, { 50123, 10, -4 }, { 48811, 10, -4 }, { -69807, 10, -4 }, { 26524, 10, -4 }, { -5009, 10, -4 }, { -29013, 10, -4 }, { 18358, 10, -4 }, { 6718, 10, -4 }, { 16515, 10, -4 }, { 40016, 10, -4 }, { 41234, 10, -4 }, { 47251, 10, -4 }, { -13999, 10, -4 }, { -25492, 10, -4 }, { 62148, 10, -4 }, { 47044, 10, -4 }, { -37329, 10, -4 }, { -42136, 10, -4 }, { -43438, 10, -4 }, { -53052, 10, -4 }, { -54354, 10, -4 }, { -59161, 10, -4 }, { 1718, 10, -3 }, { 4011, 10, -4 }, { -6965, 10, -4 }, { 47907, 10, -4 }, { 40268, 10, -4 }, { -2197, 10, -3 }, { 66604, 10, -4 }, { 67214, 10, -4 }, { 64336, 10, -4 }, { -36573, 10, -4 }, { -20941, 10, -4 }, { -32131, 10, -4 }, { -37476, 10, -4 }, { -39883, 10, -4 }, { -56751, 10, -4 }, { -59032, 10, -4 }, { -72768, 10, -4 } }, y { { 20497, 10, -4 }, { -23716, 10, -4 }, { 21213, 10, -4 }, { -22544, 10, -4 }, { -18625, 10, -4 }, { -15766, 10, -4 }, { -2721, 10, -4 }, { 569, 10, -4 }, { 22606, 10, -4 }, { 9268, 10, -4 }, { 73, 10, -4 }, { -11647, 10, -4 }, { -2768, 10, -4 }, { 21882, 10, -4 }, { 8559, 10, -4 }, { 11277, 10, -4 }, { 942, 10, -3 }, { 949, 10, -3 }, { -16013, 10, -4 }, { 2693, 10, -4 }, { -9416, 10, -4 }, { 8599, 10, -4 }, { -15618, 10, -4 }, { 2398, 10, -4 }, { -971, 10, -3 }, { 13698, 10, -4 }, { 425, 10, -4 }, { -7227, 10, -4 }, { 26762, 10, -4 }, { 28486, 10, -4 }, { 3399, 10, -4 }, { 226, 10, -4 }, { 12053, 10, -4 }, { 17295, 10, -4 }, { 21608, 10, -4 }, { 26708, 10, -4 }, { 29429, 10, -4 }, { -14139, 10, -4 }, { 18053, 10, -4 }, { -25051, 10, -4 }, { 7106, 10, -4 }, { -10307, 10, -4 } }, z { { 13814, 10, -4 }, { 2317, 10, -4 }, { 4276, 10, -4 }, { 7208, 10, -4 }, { -15292, 10, -4 }, { 12005, 10, -4 }, { 1086, 10, -4 }, { -2835, 10, -4 }, { -18836, 10, -4 }, { 1277, 10, -4 }, { 5786, 10, -4 }, { 2609, 10, -4 }, { -386, 10, -4 }, { 5563, 10, -4 }, { 1167, 10, -4 }, { -2881, 10, -4 }, { -12666, 10, -4 }, { -1077, 10, -4 }, { -3104, 10, -4 }, { -6083, 10, -4 }, { -11067, 10, -4 }, { 4979, 10, -4 }, { -499, 10, -3 }, { 11057, 10, -4 }, { 6071, 10, -4 }, { -8691, 10, -4 }, { 16406, 10, -4 }, { -9072, 10, -4 }, { 12747, 10, -4 }, { -3123, 10, -4 }, { -21128, 10, -4 }, { -4787, 10, -4 }, { 8288, 10, -4 }, { -8444, 10, -4 }, { -25744, 10, -4 }, { -23721, 10, -4 }, { -11794, 10, -4 }, { -19673, 10, -4 }, { 8982, 10, -4 }, { -8915, 10, -4 }, { 19661, 10, -4 }, { 19491, 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 "0473A04800000001" }, { 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 { 620584, 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 { 61211, 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 { "11578080 2 16484985107427476394", "12107183 9 17626117343238893323", "12166972 35 17967816050821893484", "12236239 1 17203611505862728456", "12596602 18 17917999408202615035", "12616971 3 17632853131532272749", "12730499 353 18411136978856509288", "12916748 109 17894630353289244140", "13073987 5 18343301436159612608", "13402501 40 18334298695091630323", "13782708 43 17968657108265511082", "1420 363 18040999557345051755", "14341114 176 18273218599216994521", "14350574 20 18411139130054797796", "14849402 71 17987512796458491208", "15142383 8 14692579809963579712", "15183329 4 17989486324849599983", "15238133 3 14979962488319924563", "15799311 1 18059587926430630647", "15880784 105 18343304790729297035", "17349148 13 16515689922472022373", "17844677 252 18410012100355668380", "18222031 100 16732983128261510628", "18335252 98 18261116304673587450", "18608769 82 18337672039704309042", "20645477 70 18271807891908415510", "21150785 3 17022912254801104318", "22393880 68 18115296761873666212", "22950370 63 18131069350790195217", "2303208 19 18333734598112480143", "23522609 53 18196402318517293025", "23559900 14 18334284392924445893", "34797466 226 16950289532738966620", "3737641 26 18269560450880082135", "4073 2 18264490761556780563", "4093350 32 16271933761684413328", "4325135 7 18335139825327866717", "46194498 28 18186801413675766724", "5104073 3 18271237231845198232", "5281201 14 18334571322409356988", "5312625 73 18410290333027241564", "7495541 125 18413384337220355760" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47405, 10, -2 }, { 1651, 10, -2 }, { 243, 10, -2 }, { 121, 10, -2 }, { 867, 10, -2 }, { 2, 10, -1 }, { -23, 10, -2 }, { 531, 10, -2 }, { 196, 10, -2 }, { -196, 10, -2 }, { 3, 10, -2 }, { 1, 10, 0 }, { -23, 10, -2 }, { 125, 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 { 1001078, 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 { 2675, 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, 8, 41, 46, 10, 36, 81, 60, 34, 42, 7, 82, 67, 30, 47, 11, 79, 75, 25, 37, 80, 78, 35, 63, 71, 32, 83, 27, 74, 70, 38, 29, 62, 85, 14, 72, 9, 52, 54, 53, 48, 2, 68, 40, 4, 28, 57, 22, 21, 84, 69, 5, 51, 56, 39, 13, 77, 16, 76, 59, 31, 50, 45, 64, 66, 61, 19, 58, 73, 12, 44, 18, 26, 49, 55, 24, 17, 6, 23, 65, 20, 43, 15, 3, 33 } } } } }, 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 { "34", "1 -0.45", "10 0.44", "11 0.28", "12 0.58", "13 -0.14", "14 0.37", "15 -0.28", "16 0.57", "17 0.71", "18 0.14", "19 1.05", "2 -0.57", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "28 0.37", "3 -0.57", "35 0.45", "36 0.45", "37 0.45", "38 0.15", "39 0.15", "4 -0.9", "40 0.15", "41 0.15", "42 0.45", "5 -0.9", "6 -0.53", "7 -0.39", "8 -0.65", "9 -0.85" } }, { 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 { 56, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 8 donor", "1 9 cation", "1 9 donor", "3 4 5 19 anion", "4 7 10 11 12 rings", "6 1 7 10 13 14 15 rings", "6 20 21 22 23 24 25 rings" } } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }