PC-Compounds ::= { { id { id cid 70244758 }, 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 }, element { o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 27, 27, 28, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 11, 48, 17, 18, 30, 26, 64, 26, 17, 20, 49, 28, 29, 58, 9, 10, 11, 35, 12, 36, 37, 13, 38, 39, 15, 40, 14, 41, 42, 14, 43, 44, 45, 46, 16, 17, 47, 18, 19, 22, 23, 50, 21, 26, 51, 24, 52, 53, 25, 54, 25, 55, 27, 28, 56, 29, 31, 57, 32, 59, 60, 61, 33, 62, 34, 63, 34, 65, 66 }, order { single, single, double, single, single, single, single, 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, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 1, top 8, bottom 15, below 40, parity any, type tetrahedral }, tetrahedral { center 15, above 11, top 16, bottom 17, below 47, parity any, type tetrahedral }, tetrahedral { center 20, above 6, top 21, bottom 26, below 51, parity clockwise, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 34713, 10, -4 }, { 7248, 10, -4 }, { 8989, 10, -4 }, { -832, 10, -3 }, { -26467, 10, -4 }, { -7586, 10, -4 }, { -34551, 10, -4 }, { 38179, 10, -4 }, { 43217, 10, -4 }, { 49924, 10, -4 }, { 28623, 10, -4 }, { 53209, 10, -4 }, { 59903, 10, -4 }, { 64822, 10, -4 }, { 14896, 10, -4 }, { 9286, 10, -4 }, { 4685, 10, -4 }, { 6622, 10, -4 }, { 6797, 10, -4 }, { -18871, 10, -4 }, { -32123, 10, -4 }, { 147, 10, -3 }, { 1645, 10, -4 }, { -33492, 10, -4 }, { -1019, 10, -4 }, { -18386, 10, -4 }, { -35668, 10, -4 }, { -32851, 10, -4 }, { -36294, 10, -4 }, { 5975, 10, -4 }, { -37169, 10, -4 }, { -38354, 10, -4 }, { -39236, 10, -4 }, { -39816, 10, -4 }, { 33249, 10, -4 }, { 48211, 10, -4 }, { 34892, 10, -4 }, { 46213, 10, -4 }, { 55131, 10, -4 }, { 27491, 10, -4 }, { 48085, 10, -4 }, { 57056, 10, -4 }, { 68437, 10, -4 }, { 55176, 10, -4 }, { 71418, 10, -4 }, { 708, 10, -2 }, { 16016, 10, -4 }, { 28988, 10, -4 }, { -8498, 10, -4 }, { 8799, 10, -4 }, { -18059, 10, -4 }, { -33089, 10, -4 }, { -40551, 10, -4 }, { -862, 10, -4 }, { -311, 10, -4 }, { -5041, 10, -4 }, { -31337, 10, -4 }, { -34509, 10, -4 }, { 8463, 10, -4 }, { -4719, 10, -4 }, { 12206, 10, -4 }, { -36731, 10, -4 }, { -38791, 10, -4 }, { -8412, 10, -4 }, { -40388, 10, -4 }, { -41416, 10, -4 } }, y { { -22559, 10, -4 }, { -25799, 10, -4 }, { 5218, 10, -4 }, { -42135, 10, -4 }, { -49084, 10, -4 }, { -18405, 10, -4 }, { 10456, 10, -4 }, { 1037, 10, -4 }, { -486, 10, -4 }, { 1573, 10, -4 }, { -10322, 10, -4 }, { 10463, 10, -4 }, { 1252, 10, -3 }, { 11023, 10, -4 }, { -9154, 10, -4 }, { 4968, 10, -4 }, { -18783, 10, -4 }, { 11426, 10, -4 }, { 11471, 10, -4 }, { -26402, 10, -4 }, { -19524, 10, -4 }, { 24388, 10, -4 }, { 24434, 10, -4 }, { -5841, 10, -4 }, { 30892, 10, -4 }, { -40255, 10, -4 }, { 6424, 10, -4 }, { -3036, 10, -4 }, { 16488, 10, -4 }, { 12564, 10, -4 }, { 9939, 10, -4 }, { 29945, 10, -4 }, { 23361, 10, -4 }, { 33194, 10, -4 }, { 10771, 10, -4 }, { -10144, 10, -4 }, { -124, 10, -4 }, { 3404, 10, -4 }, { -8085, 10, -4 }, { -10869, 10, -4 }, { 20161, 10, -4 }, { 8713, 10, -4 }, { 12203, 10, -4 }, { 22342, 10, -4 }, { 19399, 10, -4 }, { 1867, 10, -4 }, { -12556, 10, -4 }, { -29863, 10, -4 }, { -13035, 10, -4 }, { 6576, 10, -4 }, { -27911, 10, -4 }, { -1878, 10, -3 }, { -257, 10, -2 }, { 30022, 10, -4 }, { 29492, 10, -4 }, { 40982, 10, -4 }, { -9404, 10, -4 }, { 15299, 10, -4 }, { 6117, 10, -4 }, { 14809, 10, -4 }, { 21528, 10, -4 }, { 2424, 10, -4 }, { 37609, 10, -4 }, { -51181, 10, -4 }, { 26132, 10, -4 }, { 4356, 10, -3 } }, z { { -322, 10, -4 }, { 12909, 10, -4 }, { 21056, 10, -4 }, { -14315, 10, -4 }, { -2764, 10, -4 }, { -3333, 10, -4 }, { 18567, 10, -4 }, { 323, 10, -4 }, { -14092, 10, -4 }, { 10187, 10, -4 }, { 3927, 10, -4 }, { -17759, 10, -4 }, { 648, 10, -3 }, { -7882, 10, -4 }, { -3093, 10, -4 }, { -2912, 10, -4 }, { 3145, 10, -4 }, { 916, 10, -3 }, { -14998, 10, -4 }, { 827, 10, -4 }, { -2697, 10, -4 }, { 9147, 10, -4 }, { -15012, 10, -4 }, { 3535, 10, -4 }, { -2939, 10, -4 }, { -5448, 10, -4 }, { -3346, 10, -4 }, { 16989, 10, -4 }, { 6315, 10, -4 }, { 32905, 10, -4 }, { -16908, 10, -4 }, { 3079, 10, -4 }, { -20293, 10, -4 }, { -10438, 10, -4 }, { 1244, 10, -4 }, { -15538, 10, -4 }, { -21196, 10, -4 }, { 20344, 10, -4 }, { 104, 10, -2 }, { 14814, 10, -4 }, { -1793, 10, -3 }, { -2787, 10, -3 }, { 13348, 10, -4 }, { 7717, 10, -4 }, { -10415, 10, -4 }, { -8755, 10, -4 }, { -13492, 10, -4 }, { 2575, 10, -4 }, { -11909, 10, -4 }, { -2449, 10, -3 }, { 11664, 10, -4 }, { -13602, 10, -4 }, { 674, 10, -4 }, { 18115, 10, -4 }, { -24421, 10, -4 }, { -2964, 10, -4 }, { 25594, 10, -4 }, { 27437, 10, -4 }, { 41399, 10, -4 }, { 33655, 10, -4 }, { 33793, 10, -4 }, { -24737, 10, -4 }, { 10744, 10, -4 }, { -18106, 10, -4 }, { -30739, 10, -4 }, { -13292, 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 "042FD99600000001" }, { 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 { 774715, 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 { 71201, 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 { "10165383 225 18270415927367358233", "10290309 65 18339934726981365878", "10675989 125 17326040759880075773", "11014199 57 17977670036631987503", "11513181 2 18271245993425839287", "12107698 1 17604438500207793209", "12422481 6 17677042448439989100", "13140716 1 17976543029029959339", "13690498 29 18125447659686199606", "14068700 675 18195514021028378751", "14114211 80 18270125583193600957", "144659 39 17024293133477748212", "14790565 3 18266459810899536492", "14856354 85 16371305388491300850", "15484559 13 15223940549574486452", "19958102 18 18126577730354446470", "20511986 3 17676756605139153456", "20587220 17 17481452395418991609", "20775530 9 18051123997958646199", "21033648 29 18271231751657085897", "21033650 10 18189356691704789806", "350125 39 18410296926239871371" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6604, 10, -1 }, { 1078, 10, -2 }, { 476, 10, -2 }, { 201, 10, -2 }, { 1397, 10, -2 }, { 498, 10, -2 }, { -92, 10, -2 }, { -532, 10, -2 }, { 232, 10, -2 }, { -564, 10, -2 }, { 151, 10, -2 }, { -14, 10, -2 }, { -98, 10, -2 }, { 11, 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 { 1418132, 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 { 3618, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 173, 11, 211, 153, 30, 198, 84, 123, 236, 99, 34, 16, 259, 144, 179, 106, 136, 221, 19, 157, 191, 184, 33, 202, 104, 201, 131, 79, 175, 21, 139, 239, 206, 138, 38, 216, 66, 98, 162, 54, 110, 235, 245, 116, 261, 49, 135, 62, 148, 164, 88, 209, 115, 159, 70, 181, 57, 207, 127, 169, 158, 177, 82, 212, 229, 87, 263, 174, 67, 85, 178, 65, 61, 93, 89, 108, 232, 48, 109, 227, 81, 197, 4, 171, 195, 22, 262, 37, 244, 130, 78, 230, 96, 128, 47, 190, 237, 133, 223, 188, 166, 69, 254, 231, 185, 117, 76, 146, 68, 192, 161, 154, 222, 50, 167, 51, 137, 20, 118, 125, 182, 26, 240, 219, 64, 255, 208, 150, 218, 80, 246, 260, 213, 92, 45, 224, 189, 129, 31, 180, 151, 52, 215, 251, 200, 228, 95, 253, 242, 122, 5, 220, 243, 247, 9, 186, 71, 59, 252, 210, 152, 60, 27, 168, 194, 23, 238, 193, 42, 134, 102, 214, 101, 204, 36, 8, 112, 241, 160, 103, 18, 17, 72, 114, 58, 199, 12, 74, 226, 141, 249, 105, 46, 183, 120, 94, 256, 203, 2, 3, 119, 53, 234, 63, 217, 248, 111, 258, 73, 187, 257, 124, 97, 83, 7, 32, 91, 233, 165, 44, 6, 41, 35, 140, 147, 86, 121, 155, 100, 28, 39, 90, 126, 43, 196, 250, 40, 176, 145, 172, 205, 132, 225, 25, 77, 142, 107, 143, 113, 75, 170, 29, 163, 10, 24, 156, 14, 56, 149, 55, 13, 15 } } } } }, 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 -0.68", "11 0.28", "15 0.2", "16 -0.14", "17 0.57", "18 0.08", "19 -0.15", "2 -0.57", "20 0.36", "21 0.18", "22 -0.15", "23 -0.15", "24 -0.18", "25 -0.15", "26 0.66", "28 -0.3", "29 -0.15", "3 -0.36", "30 0.28", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "4 -0.65", "48 0.4", "49 0.37", "5 -0.57", "50 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.27", "6 -0.73", "62 0.15", "63 0.15", "64 0.5", "65 0.15", "66 0.15", "7 0.03" } }, { 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 { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "3 4 5 26 anion", "5 7 24 27 28 29 rings", "6 16 18 19 22 23 25 rings", "6 27 29 31 32 33 34 rings", "6 8 9 10 12 13 14 rings" } } }, count { heavy-atom 34, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }