PC-Compounds ::= { { id { id cid 60580086 }, 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 }, element { s, o, o, n, n, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 22, 27, 20, 28, 8, 9, 12, 10, 11, 13, 17, 20, 46, 28, 53, 54, 10, 29, 30, 11, 31, 32, 33, 34, 35, 36, 14, 37, 38, 39, 40, 41, 15, 16, 17, 42, 18, 43, 19, 19, 44, 45, 21, 22, 23, 24, 25, 47, 26, 48, 26, 49, 50, 28, 51, 52 }, order { single, 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, double, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, 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, 50, 51, 52, 53, 54 }, conformers { { x { { 25293, 10, -4 }, { 30959, 10, -4 }, { 9045, 10, -4 }, { -37473, 10, -4 }, { -59846, 10, -4 }, { 16182, 10, -4 }, { -3963, 10, -4 }, { -46136, 10, -4 }, { -44997, 10, -4 }, { -52335, 10, -4 }, { -51185, 10, -4 }, { -31583, 10, -4 }, { -65718, 10, -4 }, { -19316, 10, -4 }, { -7248, 10, -4 }, { -20026, 10, -4 }, { 411, 10, -3 }, { -8666, 10, -4 }, { 3403, 10, -4 }, { 28514, 10, -4 }, { 39702, 10, -4 }, { 39332, 10, -4 }, { 50847, 10, -4 }, { 50108, 10, -4 }, { 61623, 10, -4 }, { 61254, 10, -4 }, { 20057, 10, -4 }, { 8059, 10, -4 }, { -40269, 10, -4 }, { -54089, 10, -4 }, { -52916, 10, -4 }, { -38414, 10, -4 }, { -44437, 10, -4 }, { -59061, 10, -4 }, { -57063, 10, -4 }, { -4321, 10, -3 }, { -2837, 10, -3 }, { -389, 10, -2 }, { -71686, 10, -4 }, { -72523, 10, -4 }, { -58107, 10, -4 }, { -6714, 10, -4 }, { -29364, 10, -4 }, { -9231, 10, -4 }, { 11735, 10, -4 }, { 15898, 10, -4 }, { 51272, 10, -4 }, { 50134, 10, -4 }, { 70301, 10, -4 }, { 69656, 10, -4 }, { 27997, 10, -4 }, { 17602, 10, -4 }, { -455, 10, -3 }, { -1275, 10, -3 } }, y { { -16393, 10, -4 }, { 23396, 10, -4 }, { -46238, 10, -4 }, { 4402, 10, -4 }, { -11605, 10, -4 }, { 11532, 10, -4 }, { -29638, 10, -4 }, { -2574, 10, -4 }, { 788, 10, -3 }, { -15071, 10, -4 }, { -462, 10, -3 }, { 16329, 10, -4 }, { -2354, 10, -3 }, { 20913, 10, -4 }, { 14096, 10, -4 }, { 31983, 10, -4 }, { 18348, 10, -4 }, { 36235, 10, -4 }, { 29418, 10, -4 }, { 14322, 10, -4 }, { 5353, 10, -4 }, { -8419, 10, -4 }, { 11163, 10, -4 }, { -16383, 10, -4 }, { 3198, 10, -4 }, { -10575, 10, -4 }, { -2788, 10, -3 }, { -35631, 10, -4 }, { -5733, 10, -4 }, { 4073, 10, -4 }, { 15161, 10, -4 }, { 12407, 10, -4 }, { -22372, 10, -4 }, { -19686, 10, -4 }, { -1509, 10, -4 }, { -11248, 10, -4 }, { 14178, 10, -4 }, { 24471, 10, -4 }, { -20849, 10, -4 }, { -28468, 10, -4 }, { -30796, 10, -4 }, { 5459, 10, -4 }, { 37383, 10, -4 }, { 44855, 10, -4 }, { 33321, 10, -4 }, { 3617, 10, -4 }, { 21878, 10, -4 }, { -27125, 10, -4 }, { 772, 10, -3 }, { -1677, 10, -3 }, { -35028, 10, -4 }, { -22345, 10, -4 }, { -20807, 10, -4 }, { -33893, 10, -4 } }, z { { -10277, 10, -4 }, { -12188, 10, -4 }, { -823, 10, -3 }, { 685, 10, -3 }, { -204, 10, -3 }, { 1732, 10, -4 }, { 911, 10, -4 }, { 16432, 10, -4 }, { -5265, 10, -4 }, { 10088, 10, -4 }, { -11616, 10, -4 }, { 12907, 10, -4 }, { -8099, 10, -4 }, { 5478, 10, -4 }, { 7047, 10, -4 }, { -298, 10, -3 }, { 159, 10, -4 }, { -9868, 10, -4 }, { -8298, 10, -4 }, { -4309, 10, -4 }, { -391, 10, -4 }, { -2564, 10, -4 }, { 5659, 10, -4 }, { 1312, 10, -4 }, { 9537, 10, -4 }, { 7363, 10, -4 }, { 2745, 10, -4 }, { -2096, 10, -4 }, { 25145, 10, -4 }, { 2007, 10, -3 }, { -3034, 10, -4 }, { -12761, 10, -4 }, { 7849, 10, -4 }, { 1742, 10, -3 }, { -20338, 10, -4 }, { -15245, 10, -4 }, { 23198, 10, -4 }, { 13841, 10, -4 }, { -16885, 10, -4 }, { -1068, 10, -4 }, { -11191, 10, -4 }, { 1364, 10, -3 }, { -4299, 10, -4 }, { -16453, 10, -4 }, { -13967, 10, -4 }, { 8127, 10, -4 }, { 7444, 10, -4 }, { -359, 10, -4 }, { 14249, 10, -4 }, { 10361, 10, -4 }, { 511, 10, -3 }, { 11866, 10, -4 }, { 5881, 10, -4 }, { -1852, 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 "039C60F600000001" }, { 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 { 800279, 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 { 45673, 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 { "11513181 2 17987522498752514167", "12596602 18 17060345110355606793", "12838863 1 18336816572007889347", "12839892 36 18410571743595299824", "13402501 40 18409730664059855323", "13583140 156 17702654450248495920", "13782708 43 18270117908155465634", "14394314 77 18272091587272780169", "1454969 45 18335145328004288916", "15183329 4 15213292028282994681", "17857418 61 18411702079903055545", "20028762 73 18272090496008195430", "20764821 26 18193297384027724719", "21133410 90 17058654199122648395", "21197605 99 18271806856568440390", "21673915 165 18342176639779439048", "22113638 7 18338238300624042855", "23559900 14 17686341963374890524", "338550 245 18409171030200702358", "373842 8 18336269062393124066", "392239 28 18411706473860353451", "4403749 210 18337657639022441456", "46194498 28 17460029802815242829", "463206 1 18341898558264989019", "5309563 4 18409730655897162605", "6431902 208 18410009931808166171", "66674814 147 18410289259359693091", "7970288 3 18338233881667126107" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54841, 10, -2 }, { 1497, 10, -2 }, { 484, 10, -2 }, { 119, 10, -2 }, { 489, 10, -2 }, { 206, 10, -2 }, { 11, 10, -2 }, { 707, 10, -2 }, { 215, 10, -2 }, { 7, 10, -1 }, { -147, 10, -2 }, { 78, 10, -2 }, { -13, 10, -2 }, { -38, 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 { 1140852, 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 { 3129, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 78, 115, 76, 96, 119, 98, 180, 196, 202, 46, 131, 136, 215, 84, 112, 120, 125, 70, 173, 121, 186, 118, 201, 89, 212, 38, 5, 122, 187, 127, 172, 138, 83, 73, 41, 101, 58, 39, 159, 216, 129, 107, 108, 60, 28, 69, 19, 142, 117, 114, 54, 75, 185, 182, 50, 137, 217, 168, 44, 95, 149, 57, 63, 207, 67, 221, 105, 155, 205, 193, 222, 77, 175, 68, 191, 150, 91, 223, 9, 177, 224, 37, 111, 51, 22, 93, 200, 157, 160, 126, 211, 71, 203, 162, 144, 179, 88, 109, 171, 170, 189, 79, 153, 163, 100, 147, 87, 113, 14, 214, 64, 81, 31, 192, 152, 139, 158, 106, 176, 194, 42, 99, 220, 30, 20, 82, 7, 128, 34, 145, 85, 104, 141, 23, 169, 45, 218, 11, 124, 116, 40, 210, 156, 213, 161, 80, 164, 178, 135, 204, 154, 219, 59, 21, 94, 13, 190, 24, 61, 53, 199, 35, 143, 66, 56, 29, 8, 130, 134, 74, 43, 52, 166, 174, 3, 151, 132, 197, 97, 62, 165, 49, 18, 123, 33, 16, 140, 188, 27, 92, 10, 15, 184, 181, 198, 146, 48, 195, 25, 86, 65, 148, 4, 72, 209, 110, 133, 36, 102, 55, 6, 32, 90, 2, 12, 208, 167, 183, 103, 17, 47, 206, 26 } } } } }, 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 { "39", "1 -0.33", "10 0.27", "11 0.27", "12 0.41", "13 0.27", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.54", "21 0.09", "22 0.1", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.29", "28 0.57", "3 -0.57", "4 -0.81", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "53 0.37", "54 0.37", "6 -0.55", "7 -0.8", "8 0.27", "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 { 92, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 6 donor", "1 7 donor", "6 14 15 16 17 18 19 rings", "6 21 22 23 24 25 26 rings", "6 4 5 8 9 10 11 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 6 } } }