PC-Compounds ::= { { id { id cid 24000844 }, 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 { s, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 20, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 19, 20, 22, 28, 43, 28, 10, 12, 16, 12, 19, 8, 13, 19, 21, 22, 38, 11, 14, 13, 15, 13, 17, 29, 18, 30, 31, 32, 33, 18, 34, 35, 22, 36, 37, 23, 25, 24, 39, 26, 28, 27, 40, 27, 41, 42 }, order { single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, 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 { { -8625, 10, -4 }, { 17672, 10, -4 }, { 31722, 10, -4 }, { 42888, 10, -4 }, { -16921, 10, -4 }, { -12107, 10, -4 }, { -30282, 10, -4 }, { -24523, 10, -4 }, { 18216, 10, -4 }, { -24853, 10, -4 }, { -31417, 10, -4 }, { -18248, 10, -4 }, { -27143, 10, -4 }, { -26697, 10, -4 }, { -40216, 10, -4 }, { -8454, 10, -4 }, { -35479, 10, -4 }, { -42139, 10, -4 }, { -1589, 10, -3 }, { 745, 10, -3 }, { 25243, 10, -4 }, { 15083, 10, -4 }, { 27549, 10, -4 }, { 34485, 10, -4 }, { 29873, 10, -4 }, { 39114, 10, -4 }, { 36808, 10, -4 }, { 36889, 10, -4 }, { -21547, 10, -4 }, { -45478, 10, -4 }, { -14804, 10, -4 }, { -3011, 10, -4 }, { -1349, 10, -4 }, { -37125, 10, -4 }, { -48915, 10, -4 }, { 13194, 10, -4 }, { 6072, 10, -4 }, { 15214, 10, -4 }, { 23831, 10, -4 }, { 2849, 10, -3 }, { 44536, 10, -4 }, { 40418, 10, -4 }, { 33387, 10, -4 } }, y { { 42958, 10, -4 }, { 35413, 10, -4 }, { -28712, 10, -4 }, { -37209, 10, -4 }, { -6818, 10, -4 }, { 1685, 10, -3 }, { 15582, 10, -4 }, { 26935, 10, -4 }, { 17458, 10, -4 }, { -15854, 10, -4 }, { -8879, 10, -4 }, { 5586, 10, -4 }, { 4618, 10, -4 }, { -29564, 10, -4 }, { -15917, 10, -4 }, { -9968, 10, -4 }, { -36325, 10, -4 }, { -29628, 10, -4 }, { 27103, 10, -4 }, { 38076, 10, -4 }, { 747, 10, -3 }, { 30307, 10, -4 }, { -4986, 10, -4 }, { -1482, 10, -3 }, { 10087, 10, -4 }, { -12202, 10, -4 }, { 251, 10, -4 }, { -27809, 10, -4 }, { -34852, 10, -4 }, { -10828, 10, -4 }, { -13577, 10, -4 }, { -1075, 10, -4 }, { -17689, 10, -4 }, { -4698, 10, -3 }, { -35105, 10, -4 }, { 47077, 10, -4 }, { 32464, 10, -4 }, { 14701, 10, -4 }, { -6733, 10, -4 }, { 19467, 10, -4 }, { -1973, 10, -3 }, { 228, 10, -3 }, { -37509, 10, -4 } }, z { { -5893, 10, -4 }, { 8633, 10, -4 }, { -16784, 10, -4 }, { 1097, 10, -4 }, { -11637, 10, -4 }, { -9977, 10, -4 }, { 11765, 10, -4 }, { 8371, 10, -4 }, { -6509, 10, -4 }, { -4864, 10, -4 }, { 5345, 10, -4 }, { -6076, 10, -4 }, { 445, 10, -3 }, { -699, 10, -3 }, { 13804, 10, -4 }, { -22947, 10, -4 }, { 1529, 10, -4 }, { 11773, 10, -4 }, { -2097, 10, -4 }, { -12748, 10, -4 }, { 649, 10, -4 }, { -2235, 10, -4 }, { -5193, 10, -4 }, { 186, 10, -3 }, { 13544, 10, -4 }, { 14755, 10, -4 }, { 20596, 10, -4 }, { -4222, 10, -4 }, { -14941, 10, -4 }, { 2183, 10, -3 }, { -31078, 10, -4 }, { -26199, 10, -4 }, { -1988, 10, -3 }, { 132, 10, -4 }, { 1827, 10, -3 }, { -15161, 10, -4 }, { -22033, 10, -4 }, { -15831, 10, -4 }, { -15259, 10, -4 }, { 18731, 10, -4 }, { 20418, 10, -4 }, { 30638, 10, -4 }, { -20792, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "016E394C00000001" }, { 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 { 745875, 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 { 56102, 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 { "11014199 57 18409167722923163322", "11421498 54 18116736151897268076", "11756154 67 18337402526016728663", "12156800 1 14865758191038384408", "12422481 6 18196960849945334259", "12553582 1 18338233889845435422", "12633257 1 18127993922320132595", "12712778 12 17542482957081912674", "12990986 174 18263923250812327250", "13402501 40 17552354372090248764", "14251757 5 17979368460501732278", "14725015 67 17691113838621499628", "14863182 85 17830740111927355524", "150020 26 17916877794204395246", "15320294 125 17030497549177156274", "15351339 4 15316015396836409558", "15475509 35 17103427498755463947", "16719943 64 17328581722645690954", "16728300 4 16956756611357667411", "17138139 8 15824657138018939495", "17809404 112 18194091170902728406", "17974551 9 17416963933103102808", "19930381 70 18120375616620657483", "20775530 9 18335416927974979482", "21133410 230 17112169268692837401", "21133410 62 16102174963776639854", "21421861 104 18049175646242449289", "23559900 14 18339930423518320751", "2818148 4 18264228979158011708", "3117164 225 18266200434267406083", "345986 75 18055642969495015769", "3737641 26 18339934787532011206", "392239 28 17195142161083901320", "508706 21 18124033425275676822", "5265222 85 17472991597465793540", "5309563 4 18192706975894205550", "56633871 153 18411426081510664603", "6287921 2 18270402835774484522", "70634741 139 17478071367236297062", "7097593 13 18341057388344853157" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53756, 10, -2 }, { 845, 10, -2 }, { 597, 10, -2 }, { 163, 10, -2 }, { 34, 10, -2 }, { 255, 10, -2 }, { 6, 10, -2 }, { -919, 10, -2 }, { -337, 10, -2 }, { -134, 10, -2 }, { 11, 10, -1 }, { -37, 10, -2 }, { -38, 10, -2 }, { 45, 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 { 1175826, 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 { 2933, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 103, 70, 122, 100, 37, 136, 8, 33, 109, 9, 128, 99, 142, 45, 25, 52, 41, 6, 101, 5, 36, 26, 121, 111, 144, 131, 133, 132, 24, 44, 140, 10, 105, 137, 82, 110, 89, 97, 108, 116, 107, 126, 63, 14, 3, 104, 64, 77, 66, 21, 4, 129, 49, 81, 85, 28, 67, 29, 35, 91, 2, 113, 23, 92, 96, 34, 76, 83, 79, 145, 102, 42, 15, 30, 95, 40, 98, 71, 69, 32, 18, 43, 58, 65, 51, 47, 20, 88, 75, 13, 38, 84, 60, 7, 114, 55, 135, 117, 120, 93, 80, 72, 74, 134, 94, 19, 12, 56, 124, 86, 50, 112, 147, 78, 16, 68, 46, 57, 127, 90, 118, 130, 146, 39, 11, 61, 62, 48, 73, 54, 22, 125, 17, 27, 87, 139, 138, 115, 123, 143, 141, 59, 119, 31, 53, 106 } } } } }, 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 { "37", "1 -0.33", "10 -0.15", "12 0.11", "13 0.26", "14 -0.15", "15 -0.15", "16 0.26", "17 -0.15", "18 -0.15", "19 0.72", "2 -0.57", "20 0.29", "21 0.12", "22 0.57", "23 -0.15", "24 0.09", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.63", "29 0.15", "3 -0.65", "30 0.15", "34 0.15", "35 0.15", "38 0.37", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.5", "5 0.05", "6 -0.57", "7 -0.26", "8 -0.31", "9 -0.55" } }, { 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 9 donor", "3 3 4 28 anion", "3 6 8 19 cation", "5 5 10 11 12 13 rings", "6 10 11 14 15 17 18 rings", "6 21 23 24 25 26 27 rings", "6 6 7 8 12 13 19 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 2 } } }