PC-Compounds ::= { { id { id cid 69689696 }, 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, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 20, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 32, 34, 34, 34, 35, 35, 35 }, aid2 { 19, 32, 34, 33, 35, 14, 15, 19, 13, 20, 21, 19, 25, 26, 21, 27, 21, 28, 28, 62, 63, 11, 12, 13, 16, 14, 36, 37, 15, 38, 39, 40, 41, 42, 43, 44, 45, 17, 18, 22, 46, 23, 47, 48, 49, 50, 24, 51, 24, 52, 53, 54, 55, 56, 57, 58, 59, 29, 30, 29, 31, 32, 60, 33, 61, 33, 64, 65, 66, 67, 68, 69 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 { { 60486, 10, -4 }, { -55499, 10, -4 }, { -64499, 10, -4 }, { 45546, 10, -4 }, { 4186, 10, -4 }, { 6919, 10, -3 }, { -15452, 10, -4 }, { -11656, 10, -4 }, { -27676, 10, -4 }, { 1948, 10, -3 }, { 25045, 10, -4 }, { 31955, 10, -4 }, { 11911, 10, -4 }, { 3436, 10, -3 }, { 41682, 10, -4 }, { 9408, 10, -4 }, { 3246, 10, -4 }, { 6466, 10, -4 }, { 58519, 10, -4 }, { 9524, 10, -4 }, { -8246, 10, -4 }, { -5858, 10, -4 }, { -2636, 10, -4 }, { -8799, 10, -4 }, { 68806, 10, -4 }, { 82385, 10, -4 }, { -27366, 10, -4 }, { -23637, 10, -4 }, { -32035, 10, -4 }, { -35494, 10, -4 }, { -44508, 10, -4 }, { -47912, 10, -4 }, { -52426, 10, -4 }, { -50134, 10, -4 }, { -68362, 10, -4 }, { 30903, 10, -4 }, { 17255, 10, -4 }, { 2892, 10, -3 }, { 37515, 10, -4 }, { 5769, 10, -4 }, { 19172, 10, -4 }, { 38117, 10, -4 }, { 29871, 10, -4 }, { 37089, 10, -4 }, { 50242, 10, -4 }, { 5456, 10, -4 }, { 10054, 10, -4 }, { 2448, 10, -4 }, { 11239, 10, -4 }, { 19012, 10, -4 }, { -1066, 10, -3 }, { -5106, 10, -4 }, { -15938, 10, -4 }, { 70019, 10, -4 }, { 59684, 10, -4 }, { 77194, 10, -4 }, { 88351, 10, -4 }, { 8169, 10, -3 }, { 87182, 10, -4 }, { -31544, 10, -4 }, { -47657, 10, -4 }, { -37434, 10, -4 }, { -20971, 10, -4 }, { -57471, 10, -4 }, { -40907, 10, -4 }, { -48891, 10, -4 }, { -61591, 10, -4 }, { -69511, 10, -4 }, { -78223, 10, -4 } }, y { { 15963, 10, -4 }, { -20846, 10, -4 }, { -1955, 10, -4 }, { -1334, 10, -4 }, { 16415, 10, -4 }, { -4908, 10, -4 }, { 4074, 10, -4 }, { 24681, 10, -4 }, { 32936, 10, -4 }, { -75, 10, -3 }, { 11108, 10, -4 }, { -8432, 10, -4 }, { 5003, 10, -4 }, { 6299, 10, -4 }, { -12778, 10, -4 }, { -9408, 10, -4 }, { -20289, 10, -4 }, { -6349, 10, -4 }, { 3966, 10, -4 }, { 29839, 10, -4 }, { 15001, 10, -4 }, { -28111, 10, -4 }, { -14172, 10, -4 }, { -25053, 10, -4 }, { -1913, 10, -3 }, { 454, 10, -4 }, { 2671, 10, -4 }, { 22968, 10, -4 }, { 12143, 10, -4 }, { -8304, 10, -4 }, { 10572, 10, -4 }, { -9937, 10, -4 }, { -49, 10, -3 }, { -30049, 10, -4 }, { 82, 10, -2 }, { 17757, 10, -4 }, { 17278, 10, -4 }, { -17265, 10, -4 }, { -1975, 10, -4 }, { -2356, 10, -4 }, { 8218, 10, -4 }, { 15015, 10, -4 }, { -192, 10, -4 }, { -20305, 10, -4 }, { -17204, 10, -4 }, { -22976, 10, -4 }, { 2389, 10, -4 }, { 35569, 10, -4 }, { 35286, 10, -4 }, { 29539, 10, -4 }, { -36581, 10, -4 }, { -11669, 10, -4 }, { -31104, 10, -4 }, { -2501, 10, -3 }, { -21904, 10, -4 }, { -2133, 10, -3 }, { 514, 10, -4 }, { 1066, 10, -3 }, { -5882, 10, -4 }, { -15393, 10, -4 }, { 18053, 10, -4 }, { 35618, 10, -4 }, { 40367, 10, -4 }, { -38093, 10, -4 }, { -34694, 10, -4 }, { -25435, 10, -4 }, { 8618, 10, -4 }, { 17922, 10, -4 }, { 543, 10, -3 } }, z { { 861, 10, -3 }, { -681, 10, -3 }, { 11465, 10, -4 }, { 5664, 10, -4 }, { -16508, 10, -4 }, { 4218, 10, -4 }, { -13353, 10, -4 }, { -1453, 10, -4 }, { 13676, 10, -4 }, { -8397, 10, -4 }, { 64, 10, -4 }, { -13739, 10, -4 }, { -20588, 10, -4 }, { 1118, 10, -3 }, { -2681, 10, -4 }, { -537, 10, -4 }, { -6718, 10, -4 }, { 1275, 10, -3 }, { 628, 10, -3 }, { -19059, 10, -4 }, { -10111, 10, -4 }, { 388, 10, -4 }, { 19857, 10, -4 }, { 13676, 10, -4 }, { 7569, 10, -4 }, { 1188, 10, -4 }, { -728, 10, -3 }, { 4446, 10, -4 }, { 1978, 10, -4 }, { -10011, 10, -4 }, { 8266, 10, -4 }, { -3799, 10, -4 }, { 535, 10, -3 }, { -16294, 10, -4 }, { 20715, 10, -4 }, { -6437, 10, -4 }, { 4657, 10, -4 }, { -19485, 10, -4 }, { -20681, 10, -4 }, { -25905, 10, -4 }, { -28177, 10, -4 }, { 16656, 10, -4 }, { 18694, 10, -4 }, { 3814, 10, -4 }, { -7762, 10, -4 }, { -17006, 10, -4 }, { 18008, 10, -4 }, { -25153, 10, -4 }, { -9715, 10, -4 }, { -24519, 10, -4 }, { -4423, 10, -4 }, { 30134, 10, -4 }, { 19187, 10, -4 }, { -1568, 10, -4 }, { 12881, 10, -4 }, { 14261, 10, -4 }, { 10357, 10, -4 }, { -2679, 10, -4 }, { -6326, 10, -4 }, { -17232, 10, -4 }, { 15429, 10, -4 }, { 13908, 10, -4 }, { 15279, 10, -4 }, { -17471, 10, -4 }, { -12646, 10, -4 }, { -2615, 10, -3 }, { 29316, 10, -4 }, { 15802, 10, -4 }, { 24588, 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 "0427616000000007" }, { 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 { 1632703, 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 { 45708, 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 { "10076449 9 18113621171384468966", "10165383 225 16343984689668820997", "10930396 42 17242149436352559496", "1100329 8 18115312314161403899", "11007060 377 17821444686296892992", "11578080 2 17843952879282054392", "11646440 116 18040159513038968688", "12035758 1 18260267464770100968", "12166972 35 17313107470552018868", "13140716 1 18043256944552388935", "13782708 43 18263918857472356794", "14068700 675 18339358664333995245", "14178342 30 18192439580221854765", "14394314 77 18114743729111261077", "14787075 74 18339076115837103829", "14849402 71 18270399520514023536", "14856354 85 18131629019214594615", "15183329 4 18408595968798826282", "15219462 58 15695508167244680294", "15297060 5 18202002127638596915", "15849732 13 17095523998362168278", "17349148 13 18041003946764659487", "20028762 73 18410853304187364423", "21033648 29 18130217264118540258", "23576562 1 11959143309030194705", "25019877 29 18131351912336019766", "3178227 256 17676501548616608897", "3383291 50 17603308167472793202", "392239 28 18342742918364449529", "484989 97 17388257003743165811", "5104073 3 18125163736145035258", "6376802 137 18272374225931835915", "9896288 288 18197223551187977217" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67279, 10, -2 }, { 1654, 10, -2 }, { 305, 10, -2 }, { 177, 10, -2 }, { 1521, 10, -2 }, { 19, 10, -2 }, { -9, 10, -2 }, { -298, 10, -2 }, { 587, 10, -2 }, { -223, 10, -2 }, { -37, 10, -2 }, { -118, 10, -2 }, { 16, 10, -2 }, { -18, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1446719, 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 { 3693, 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 { 7, 17, 161, 132, 202, 61, 55, 136, 154, 151, 49, 114, 175, 159, 72, 105, 100, 73, 47, 213, 144, 83, 169, 201, 196, 119, 125, 195, 170, 140, 65, 174, 48, 99, 206, 31, 138, 40, 91, 54, 104, 166, 205, 70, 102, 221, 39, 212, 214, 162, 187, 94, 208, 18, 178, 149, 95, 93, 197, 188, 141, 86, 139, 38, 198, 58, 122, 123, 16, 156, 56, 182, 60, 203, 43, 25, 24, 219, 82, 177, 152, 15, 28, 41, 107, 217, 79, 76, 192, 64, 189, 92, 216, 172, 137, 89, 81, 71, 26, 13, 90, 97, 148, 130, 157, 181, 110, 194, 145, 191, 117, 180, 167, 36, 133, 143, 106, 9, 155, 116, 78, 75, 45, 50, 11, 67, 96, 190, 88, 124, 121, 68, 84, 199, 158, 218, 53, 147, 146, 200, 128, 19, 207, 179, 2, 118, 44, 29, 63, 163, 62, 171, 87, 37, 135, 34, 142, 126, 134, 185, 129, 220, 108, 74, 168, 160, 204, 183, 127, 85, 113, 30, 112, 153, 51, 59, 5, 109, 33, 35, 21, 131, 173, 150, 115, 111, 210, 165, 22, 52, 46, 57, 69, 10, 20, 186, 164, 32, 215, 27, 193, 42, 6, 4, 14, 77, 211, 98, 66, 101, 184, 23, 1, 176, 12, 209, 3, 120, 8, 103, 80 } } } } }, 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 { "41", "1 -0.57", "10 0.14", "13 0.37", "14 0.3", "15 0.3", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.69", "2 -0.36", "20 0.37", "21 0.72", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.3", "26 0.3", "27 0.31", "28 0.41", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.08", "33 0.08", "34 0.28", "35 0.28", "4 -0.66", "46 0.15", "47 0.15", "5 -0.84", "51 0.15", "52 0.15", "53 0.15", "6 -0.66", "60 0.15", "61 0.15", "62 0.4", "63 0.4", "7 -0.62", "8 -0.62", "9 -0.9" } }, { 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 9 donor", "4 5 7 8 21 cation", "6 16 17 18 22 23 24 rings", "6 27 29 30 31 32 33 rings", "6 4 10 11 12 14 15 rings", "6 7 8 21 27 28 29 rings" } } }, count { heavy-atom 35, 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 3 } } }