PC-Compounds ::= { { id { id cid 60395361 }, 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 }, element { 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 16, 22, 25, 23, 26, 24, 27, 7, 8, 13, 15, 16, 46, 9, 28, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 12, 36, 37, 38, 39, 14, 40, 41, 15, 42, 43, 44, 45, 17, 18, 47, 19, 48, 20, 21, 23, 49, 22, 50, 24, 24, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, order { 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, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 16, lbottom 47, right 18, rtop 48, rbottom 19, parity opposite, type planar } }, 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 }, conformers { { x { { 5794, 10, -4 }, { -37657, 10, -4 }, { -65126, 10, -4 }, { -62777, 10, -4 }, { 50314, 10, -4 }, { 19084, 10, -4 }, { 48278, 10, -4 }, { 64277, 10, -4 }, { 55797, 10, -4 }, { 72651, 10, -4 }, { 7074, 10, -3 }, { 78956, 10, -4 }, { 41766, 10, -4 }, { 3895, 10, -3 }, { 3169, 10, -3 }, { 7095, 10, -4 }, { -4405, 10, -4 }, { -16751, 10, -4 }, { -28805, 10, -4 }, { -41439, 10, -4 }, { -27581, 10, -4 }, { -3899, 10, -3 }, { -52848, 10, -4 }, { -51624, 10, -4 }, { -24388, 10, -4 }, { -65494, 10, -4 }, { -67508, 10, -4 }, { 3761, 10, -3 }, { 50664, 10, -4 }, { 68835, 10, -4 }, { 64811, 10, -4 }, { 51655, 10, -4 }, { 53892, 10, -4 }, { 66584, 10, -4 }, { 80765, 10, -4 }, { 72434, 10, -4 }, { 74644, 10, -4 }, { 81483, 10, -4 }, { 8854, 10, -3 }, { 32148, 10, -4 }, { 46364, 10, -4 }, { 32671, 10, -4 }, { 48062, 10, -4 }, { 37714, 10, -4 }, { 29908, 10, -4 }, { 1915, 10, -3 }, { -2248, 10, -4 }, { -18416, 10, -4 }, { -41818, 10, -4 }, { -17681, 10, -4 }, { -25221, 10, -4 }, { -18535, 10, -4 }, { -19405, 10, -4 }, { -76032, 10, -4 }, { -61454, 10, -4 }, { -60651, 10, -4 }, { -76422, 10, -4 }, { -70221, 10, -4 }, { -59934, 10, -4 } }, y { { 32405, 10, -4 }, { -2837, 10, -3 }, { 10527, 10, -4 }, { -1692, 10, -3 }, { -228, 10, -4 }, { 14194, 10, -4 }, { -14666, 10, -4 }, { 4078, 10, -4 }, { -23611, 10, -4 }, { 894, 10, -4 }, { -24425, 10, -4 }, { -12985, 10, -4 }, { 7035, 10, -4 }, { 2115, 10, -3 }, { 21072, 10, -4 }, { 20485, 10, -4 }, { 10999, 10, -4 }, { 15427, 10, -4 }, { 6955, 10, -4 }, { 12757, 10, -4 }, { -6866, 10, -4 }, { -14886, 10, -4 }, { 4736, 10, -4 }, { -9084, 10, -4 }, { -3349, 10, -3 }, { 24715, 10, -4 }, { -21895, 10, -4 }, { -16815, 10, -4 }, { -17724, 10, -4 }, { -78, 10, -4 }, { 14955, 10, -4 }, { -33731, 10, -4 }, { -20497, 10, -4 }, { 2365, 10, -4 }, { 8251, 10, -4 }, { -25057, 10, -4 }, { -33798, 10, -4 }, { -15313, 10, -4 }, { -1267, 10, -3 }, { 1929, 10, -4 }, { 7504, 10, -4 }, { 2626, 10, -3 }, { 27151, 10, -4 }, { 16293, 10, -4 }, { 31411, 10, -4 }, { 4227, 10, -4 }, { 698, 10, -4 }, { 25931, 10, -4 }, { 23546, 10, -4 }, { -11079, 10, -4 }, { -44368, 10, -4 }, { -31566, 10, -4 }, { -29901, 10, -4 }, { 27597, 10, -4 }, { 29771, 10, -4 }, { 27972, 10, -4 }, { -27943, 10, -4 }, { -1364, 10, -3 }, { -28211, 10, -4 } }, z { { -449, 10, -4 }, { -3972, 10, -4 }, { 1118, 10, -4 }, { -1722, 10, -4 }, { -331, 10, -3 }, { 5247, 10, -4 }, { -5009, 10, -4 }, { -4846, 10, -4 }, { 4896, 10, -4 }, { 7535, 10, -4 }, { 2057, 10, -4 }, { 7851, 10, -4 }, { -12772, 10, -4 }, { -7596, 10, -4 }, { 5828, 10, -4 }, { 2132, 10, -4 }, { 223, 10, -3 }, { -569, 10, -4 }, { -863, 10, -4 }, { 278, 10, -4 }, { -2289, 10, -4 }, { -2575, 10, -4 }, { -1, 10, -3 }, { -1437, 10, -4 }, { -5071, 10, -4 }, { 2543, 10, -4 }, { 10776, 10, -4 }, { -3521, 10, -4 }, { -15284, 10, -4 }, { -13925, 10, -4 }, { -5978, 10, -4 }, { 3928, 10, -4 }, { 15236, 10, -4 }, { 16572, 10, -4 }, { 8306, 10, -4 }, { -8765, 10, -4 }, { 6222, 10, -4 }, { 18276, 10, -4 }, { 2508, 10, -4 }, { -14153, 10, -4 }, { -22732, 10, -4 }, { -15011, 10, -4 }, { -6758, 10, -4 }, { 13621, 10, -4 }, { 8994, 10, -4 }, { 7217, 10, -4 }, { 4815, 10, -4 }, { -2836, 10, -4 }, { 1385, 10, -4 }, { -3449, 10, -4 }, { -6031, 10, -4 }, { 3987, 10, -4 }, { -14142, 10, -4 }, { 3297, 10, -4 }, { -6294, 10, -4 }, { 11812, 10, -4 }, { 8901, 10, -4 }, { 17432, 10, -4 }, { 15526, 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 "03998F6100000005" }, { 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 { 857702, 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 { 40606, 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 { "10670039 82 13840258153235428158", "10939801 23 18272086167398065876", "11135609 99 18341328900200672046", "11387372 6 17896044398679859411", "11524674 6 17418372502177234503", "11796584 16 18272658960725660708", "11991303 11 13984674667342507488", "12107183 9 18341057328669706529", "12643181 29 18410005520739681077", "14251751 18 18408602552883035412", "14347332 77 18260827068981571556", "14394314 77 18337673014287520921", "14400156 162 18188505657205053283", "14420673 8 18409731759782807371", "15183329 4 18342747298983314173", "15230672 131 18335134242134236251", "15352257 5 18410291419669843722", "15728490 51 18412259546364491894", "17857418 61 18413390938695878932", "18603816 31 17845637227868717317", "1979834 28 17060066934604720268", "20567600 70 18413385445907253240", "23522609 53 18122097339997840893", "23559900 14 18342730862381096409", "3004659 81 18259983782375664592", "3383291 50 18412545448635814123", "4073 2 18263364862114070408", "439807 62 18334579065850035502", "5085150 59 18131067108606419927", "5104073 3 17917436453200333241", "559249 180 18411982468817230741", "59682541 35 18059563699748845496", "6437827 68 18411982472674621062", "96874 4 18261948558289141754", "99344 41 18411135797498357818", "999808 66 18041571320909222043" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52221, 10, -2 }, { 2404, 10, -2 }, { 368, 10, -2 }, { 86, 10, -2 }, { 1479, 10, -2 }, { 104, 10, -2 }, { 1, 10, -2 }, { 1072, 10, -2 }, { -346, 10, -2 }, { -152, 10, -2 }, { -4, 10, -2 }, { 56, 10, -2 }, { 7, 10, -2 }, { -77, 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 { 1060183, 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 { 3034, 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 { 5, 101, 154, 129, 155, 55, 32, 151, 138, 148, 79, 28, 103, 99, 59, 128, 31, 77, 78, 140, 144, 45, 29, 64, 50, 136, 42, 21, 158, 127, 56, 89, 94, 118, 145, 2, 63, 132, 83, 134, 139, 159, 35, 84, 58, 33, 133, 111, 72, 137, 62, 161, 107, 93, 116, 66, 27, 7, 141, 1, 46, 96, 4, 91, 48, 52, 82, 92, 149, 39, 71, 126, 153, 22, 67, 123, 110, 163, 119, 40, 147, 16, 76, 19, 121, 9, 30, 100, 125, 53, 102, 65, 25, 112, 57, 44, 8, 122, 87, 74, 69, 150, 73, 88, 18, 152, 115, 14, 124, 38, 24, 43, 130, 11, 37, 70, 23, 162, 54, 142, 120, 80, 109, 17, 61, 135, 114, 146, 60, 113, 6, 164, 117, 75, 95, 85, 3, 36, 86, 41, 156, 12, 51, 10, 34, 90, 15, 104, 97, 143, 106, 81, 20, 105, 108, 49, 26, 157, 68, 131, 13, 47, 98, 160 } } } } }, 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 { "27", "1 -0.57", "13 0.27", "15 0.3", "16 0.62", "17 -0.14", "18 -0.18", "19 0.03", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 0.08", "25 0.28", "26 0.28", "27 0.28", "3 -0.36", "4 -0.36", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "6 -0.73", "7 0.27", "8 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 { 114, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "6 19 20 21 22 23 24 rings", "7 5 7 8 9 10 11 12 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }