PC-Compounds ::= { { id { id cid 58808920 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, element { o, n, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 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, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 21, 33, 8, 9, 12, 10, 11, 13, 15, 18, 15, 20, 18, 22, 50, 26, 31, 32, 10, 34, 35, 11, 36, 37, 38, 39, 40, 41, 14, 42, 43, 15, 44, 45, 16, 17, 21, 46, 23, 47, 19, 20, 27, 28, 25, 24, 48, 49, 25, 53, 26, 51, 52, 54, 55, 56, 29, 57, 30, 58, 30, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, order { single, single, single, single, single, single, single, 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, double, single, single, single, double, single, single, single, double, double, double, 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 } }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 60008, 10, -4 }, { 30333, 10, -4 }, { 2068, 10, -4 }, { -24826, 10, -4 }, { -27917, 10, -4 }, { -39308, 10, -4 }, { -23871, 10, -4 }, { 24212, 10, -4 }, { 20542, 10, -4 }, { 11854, 10, -4 }, { 8192, 10, -4 }, { 42092, 10, -4 }, { -9703, 10, -4 }, { 51204, 10, -4 }, { -21624, 10, -4 }, { 51396, 10, -4 }, { 59447, 10, -4 }, { -35536, 10, -4 }, { -42898, 10, -4 }, { -38572, 10, -4 }, { 59832, 10, -4 }, { -30367, 10, -4 }, { 67882, 10, -4 }, { -35563, 10, -4 }, { 68076, 10, -4 }, { -36779, 10, -4 }, { -54052, 10, -4 }, { -45692, 10, -4 }, { -60982, 10, -4 }, { -56794, 10, -4 }, { -15837, 10, -4 }, { -25672, 10, -4 }, { 6886, 10, -3 }, { 31391, 10, -4 }, { 21424, 10, -4 }, { 17464, 10, -4 }, { 24826, 10, -4 }, { 14875, 10, -4 }, { 7393, 10, -4 }, { 1129, 10, -4 }, { 11036, 10, -4 }, { 48035, 10, -4 }, { 3932, 10, -3 }, { -12626, 10, -4 }, { -7708, 10, -4 }, { 44994, 10, -4 }, { 59386, 10, -4 }, { -2034, 10, -3 }, { -29391, 10, -4 }, { -49264, 10, -4 }, { -45532, 10, -4 }, { -29232, 10, -4 }, { 74295, 10, -4 }, { 74863, 10, -4 }, { -41554, 10, -4 }, { -43669, 10, -4 }, { -57536, 10, -4 }, { -42617, 10, -4 }, { -69589, 10, -4 }, { -62144, 10, -4 }, { -20843, 10, -4 }, { -6233, 10, -4 }, { -13357, 10, -4 }, { -15972, 10, -4 }, { -31111, 10, -4 }, { -31162, 10, -4 }, { 677, 10, -2 }, { 66164, 10, -4 }, { 79326, 10, -4 } }, y { { 2419, 10, -3 }, { -21104, 10, -4 }, { -2477, 10, -3 }, { -6439, 10, -4 }, { -25587, 10, -4 }, { 12052, 10, -4 }, { 42275, 10, -4 }, { -34443, 10, -4 }, { -10875, 10, -4 }, { -34999, 10, -4 }, { -11433, 10, -4 }, { -20581, 10, -4 }, { -25298, 10, -4 }, { -9148, 10, -4 }, { -18638, 10, -4 }, { 2362, 10, -4 }, { -10061, 10, -4 }, { -836, 10, -4 }, { -6942, 10, -4 }, { -19701, 10, -4 }, { 12958, 10, -4 }, { 2067, 10, -3 }, { 536, 10, -4 }, { 35042, 10, -4 }, { 12045, 10, -4 }, { 41346, 10, -4 }, { -885, 10, -4 }, { -26131, 10, -4 }, { -7536, 10, -4 }, { -20173, 10, -4 }, { 53083, 10, -4 }, { 44379, 10, -4 }, { 34645, 10, -4 }, { -41924, 10, -4 }, { -37218, 10, -4 }, { -12131, 10, -4 }, { -838, 10, -4 }, { -33733, 10, -4 }, { -44975, 10, -4 }, { -3855, 10, -4 }, { -8663, 10, -4 }, { -29764, 10, -4 }, { -20222, 10, -4 }, { -35739, 10, -4 }, { -21005, 10, -4 }, { 315, 10, -3 }, { -18974, 10, -4 }, { 2041, 10, -3 }, { 17266, 10, -4 }, { 1379, 10, -3 }, { 35186, 10, -4 }, { 41158, 10, -4 }, { -185, 10, -4 }, { 19892, 10, -4 }, { 512, 10, -2 }, { 35162, 10, -4 }, { 9008, 10, -4 }, { -36028, 10, -4 }, { -2884, 10, -4 }, { -25432, 10, -4 }, { 62811, 10, -4 }, { 53858, 10, -4 }, { 51171, 10, -4 }, { 44792, 10, -4 }, { 53645, 10, -4 }, { 36011, 10, -4 }, { 42793, 10, -4 }, { 38673, 10, -4 }, { 31445, 10, -4 } }, z { { 15616, 10, -4 }, { -1678, 10, -4 }, { -6524, 10, -4 }, { -13434, 10, -4 }, { 866, 10, -4 }, { -12033, 10, -4 }, { 1601, 10, -4 }, { -1361, 10, -4 }, { 2197, 10, -4 }, { -10408, 10, -4 }, { -6861, 10, -4 }, { 6986, 10, -4 }, { -15171, 10, -4 }, { 3387, 10, -4 }, { -8827, 10, -4 }, { 11266, 10, -4 }, { -7829, 10, -4 }, { -7505, 10, -4 }, { 2609, 10, -4 }, { 6575, 10, -4 }, { 793, 10, -3 }, { -19054, 10, -4 }, { -11166, 10, -4 }, { -19017, 10, -4 }, { -3285, 10, -4 }, { -511, 10, -3 }, { 8649, 10, -4 }, { 16673, 10, -4 }, { 18715, 10, -4 }, { 22729, 10, -4 }, { -414, 10, -3 }, { 15977, 10, -4 }, { 11627, 10, -4 }, { -4939, 10, -4 }, { 8896, 10, -4 }, { 12668, 10, -4 }, { 123, 10, -3 }, { -20894, 10, -4 }, { -947, 10, -3 }, { -3279, 10, -4 }, { -17106, 10, -4 }, { 589, 10, -3 }, { 17611, 10, -4 }, { -16935, 10, -4 }, { -25077, 10, -4 }, { 20019, 10, -4 }, { -14048, 10, -4 }, { -1462, 10, -3 }, { -2943, 10, -3 }, { -12895, 10, -4 }, { -23629, 10, -4 }, { -25538, 10, -4 }, { -19903, 10, -4 }, { -6449, 10, -4 }, { -5938, 10, -4 }, { 789, 10, -4 }, { 5824, 10, -4 }, { 19998, 10, -4 }, { 23422, 10, -4 }, { 30584, 10, -4 }, { -3449, 10, -4 }, { 1091, 10, -4 }, { -14622, 10, -4 }, { 21057, 10, -4 }, { 18145, 10, -4 }, { 20442, 10, -4 }, { 1885, 10, -3 }, { 1805, 10, -4 }, { 12072, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03815A5800000001" }, { 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 { 1017471, 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 { 56002, 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 { "10 15 18260550047532590314", "10930396 42 17894904175114502459", "11399510 152 18041001695891314587", "11796584 16 11095884848352830382", "12925494 130 18264201418168588477", "13008946 282 15810302288381299829", "13627167 48 18272660056438498364", "13782708 43 12902361562552673634", "14790565 3 18412537705125608606", "14932701 244 18186806872288653337", "15131766 46 17560795525000093243", "15183329 4 13326585038096004806", "15513586 35 18343016713923914881", "16708801 149 17980174428015270200", "17899979 19 18342174497266414113", "18393751 57 18411423895599813299", "20691028 202 17989209286801206754", "22956985 138 17321285832252370555", "23398203 216 17910968941217353273", "2747138 104 18115036306551642642", "4144715 1 18189061902029190042", "4394409 98 10231493886033624441", "5104073 3 17895184447184274834", "550186 72 18410850005699135365" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64337, 10, -2 }, { 1878, 10, -2 }, { 659, 10, -2 }, { 183, 10, -2 }, { 2615, 10, -2 }, { 925, 10, -2 }, { 23, 10, -2 }, { 538, 10, -2 }, { 72, 10, -1 }, { -464, 10, -2 }, { -7, 10, -2 }, { -196, 10, -2 }, { 34, 10, -2 }, { 438, 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 { 1356486, 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 { 3626, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 73, 52, 60, 10, 105, 33, 38, 119, 108, 71, 58, 72, 32, 30, 74, 101, 117, 46, 90, 83, 67, 118, 44, 31, 81, 57, 80, 66, 47, 99, 115, 59, 98, 78, 107, 112, 87, 54, 111, 85, 109, 84, 26, 51, 103, 100, 110, 97, 106, 29, 16, 37, 28, 63, 95, 91, 56, 93, 27, 6, 88, 86, 65, 92, 102, 122, 70, 8, 75, 82, 35, 42, 114, 104, 45, 40, 39, 94, 25, 69, 49, 24, 79, 113, 64, 36, 76, 22, 89, 68, 116, 12, 77, 34, 121, 9, 48, 21, 13, 11, 41, 7, 4, 19, 14, 61, 50, 18, 55, 120, 53, 96, 23, 20, 5, 2, 17, 3, 62, 15, 43 } } } } }, 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 { "40", "1 -0.36", "10 0.27", "11 0.27", "12 0.41", "13 0.41", "14 -0.14", "15 0.48", "16 -0.15", "17 -0.15", "18 0.41", "2 -0.81", "20 0.31", "21 0.08", "22 0.37", "23 -0.15", "25 -0.15", "26 0.27", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.81", "30 -0.15", "31 0.27", "32 0.27", "33 0.28", "4 -0.62", "46 0.15", "47 0.15", "5 -0.62", "50 0.4", "53 0.15", "54 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.87", "60 0.15", "7 -0.81", "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 { 112, 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 { "11", "1 1 acceptor", "1 2 cation", "1 3 cation", "1 6 donor", "1 7 cation", "3 4 5 15 cation", "3 4 6 18 cation", "6 14 16 17 21 23 25 rings", "6 19 20 27 28 29 30 rings", "6 2 3 8 9 10 11 rings", "6 4 5 15 18 19 20 rings" } } }, count { heavy-atom 33, 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 8 } } }