PC-Compounds ::= { { id { id cid 70692100 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 24, 6, 7, 10, 8, 9, 12, 23, 24, 52, 26, 29, 8, 31, 32, 9, 33, 34, 35, 36, 37, 38, 11, 39, 40, 13, 41, 42, 14, 15, 16, 17, 18, 43, 19, 44, 20, 45, 21, 46, 22, 47, 22, 48, 23, 49, 23, 50, 51, 25, 26, 53, 54, 27, 28, 55, 30, 56, 30, 57, 58 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -51479, 10, -4 }, { 34018, 10, -4 }, { 60795, 10, -4 }, { -44162, 10, -4 }, { -84488, 10, -4 }, { 37734, 10, -4 }, { 41802, 10, -4 }, { 5261, 10, -3 }, { 56809, 10, -4 }, { 19688, 10, -4 }, { 11662, 10, -4 }, { 74276, 10, -4 }, { -3123, 10, -4 }, { 8044, 10, -3 }, { 81549, 10, -4 }, { -8943, 10, -4 }, { -10983, 10, -4 }, { 93877, 10, -4 }, { 94986, 10, -4 }, { -22621, 10, -4 }, { -2466, 10, -3 }, { 101149, 10, -4 }, { -30479, 10, -4 }, { -53619, 10, -4 }, { -67488, 10, -4 }, { -77967, 10, -4 }, { -80378, 10, -4 }, { -90105, 10, -4 }, { -93874, 10, -4 }, { -97026, 10, -4 }, { 32073, 10, -4 }, { 35503, 10, -4 }, { 39627, 10, -4 }, { 39131, 10, -4 }, { 54559, 10, -4 }, { 55025, 10, -4 }, { 62159, 10, -4 }, { 5932, 10, -3 }, { 16202, 10, -4 }, { 17616, 10, -4 }, { 13332, 10, -4 }, { 14988, 10, -4 }, { 7491, 10, -3 }, { 77116, 10, -4 }, { -292, 10, -3 }, { -6546, 10, -4 }, { 9867, 10, -3 }, { 100661, 10, -4 }, { -27021, 10, -4 }, { -3007, 10, -3 }, { 111611, 10, -4 }, { -47627, 10, -4 }, { -70347, 10, -4 }, { -67052, 10, -4 }, { -74908, 10, -4 }, { -92284, 10, -4 }, { -98984, 10, -4 }, { -104647, 10, -4 } }, y { { 721, 10, -3 }, { -7608, 10, -4 }, { 2339, 10, -4 }, { -13514, 10, -4 }, { 2498, 10, -4 }, { 3786, 10, -4 }, { -732, 10, -3 }, { 3359, 10, -4 }, { -8127, 10, -4 }, { -7382, 10, -4 }, { -134, 10, -2 }, { 6071, 10, -4 }, { -1343, 10, -3 }, { 11152, 10, -4 }, { 4714, 10, -4 }, { -24392, 10, -4 }, { -2493, 10, -4 }, { 14875, 10, -4 }, { 8439, 10, -4 }, { -24418, 10, -4 }, { -2519, 10, -4 }, { 1352, 10, -3 }, { -13482, 10, -4 }, { -3528, 10, -4 }, { -7623, 10, -4 }, { 2942, 10, -4 }, { 12401, 10, -4 }, { 22023, 10, -4 }, { 12012, 10, -4 }, { 21896, 10, -4 }, { 3722, 10, -4 }, { 13276, 10, -4 }, { 1803, 10, -4 }, { -15871, 10, -4 }, { -5221, 10, -4 }, { 12509, 10, -4 }, { -7238, 10, -4 }, { -1795, 10, -3 }, { 2742, 10, -4 }, { -13493, 10, -4 }, { -7904, 10, -4 }, { -23678, 10, -4 }, { 12423, 10, -4 }, { 664, 10, -4 }, { -32962, 10, -4 }, { 6108, 10, -4 }, { 18861, 10, -4 }, { 7355, 10, -4 }, { -33027, 10, -4 }, { 6306, 10, -4 }, { 1642, 10, -3 }, { -21878, 10, -4 }, { -16749, 10, -4 }, { -10201, 10, -4 }, { 12429, 10, -4 }, { 29612, 10, -4 }, { 11474, 10, -4 }, { 293, 10, -2 } }, z { { 4981, 10, -4 }, { -882, 10, -4 }, { -941, 10, -4 }, { -3413, 10, -4 }, { 8916, 10, -4 }, { 7595, 10, -4 }, { -13327, 10, -4 }, { 11179, 10, -4 }, { -10437, 10, -4 }, { -3788, 10, -4 }, { 7751, 10, -4 }, { -547, 10, -4 }, { 4787, 10, -4 }, { -1198, 10, -3 }, { 11278, 10, -4 }, { -1581, 10, -4 }, { 8421, 10, -4 }, { -11591, 10, -4 }, { 11669, 10, -4 }, { -4313, 10, -4 }, { 5687, 10, -4 }, { 235, 10, -4 }, { -679, 10, -4 }, { -555, 10, -4 }, { -5255, 10, -4 }, { -2918, 10, -4 }, { -12752, 10, -4 }, { -10281, 10, -4 }, { 10962, 10, -4 }, { 1778, 10, -4 }, { 16972, 10, -4 }, { 2529, 10, -4 }, { -19045, 10, -4 }, { -19657, 10, -4 }, { 17741, 10, -4 }, { 16732, 10, -4 }, { -19961, 10, -4 }, { -6229, 10, -4 }, { -6239, 10, -4 }, { -12685, 10, -4 }, { 17092, 10, -4 }, { 9728, 10, -4 }, { -21251, 10, -4 }, { 20331, 10, -4 }, { -4475, 10, -4 }, { 13368, 10, -4 }, { -20485, 10, -4 }, { 20866, 10, -4 }, { -9283, 10, -4 }, { 8798, 10, -4 }, { 539, 10, -4 }, { -8067, 10, -4 }, { 125, 10, -4 }, { -15908, 10, -4 }, { -22119, 10, -4 }, { -17735, 10, -4 }, { 20518, 10, -4 }, { 3921, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436AD0400000001" }, { 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 { 923071, 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 { 45674, 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 17967813817839260803", "10029044 110 18412267224563692041", "10299344 5 10663829581349394606", "10533779 47 14779544535158653248", "106641 1 14201397196468889594", "11135609 99 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"57303763 39 11170211851760053352", "57359948 33 18411145728105682350", "59682541 35 12901545745365913657", "636775 8 10519984885480751341", "6673363 416 18060698391480616529", "9953998 17 15430037681988079827" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59159, 10, -2 }, { 4145, 10, -2 }, { 205, 10, -2 }, { 121, 10, -2 }, { 85, 10, -2 }, { 25, 10, -2 }, { -6, 10, -2 }, { -3369, 10, -2 }, { -14, 10, -1 }, { 298, 10, -2 }, { -37, 10, -2 }, { -88, 10, -2 }, { -25, 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 { 1263193, 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 { 3257, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 43, 161, 4, 172, 157, 170, 29, 152, 94, 140, 3, 90, 178, 150, 139, 176, 20, 162, 158, 103, 2, 138, 110, 175, 106, 160, 62, 111, 132, 156, 49, 100, 121, 50, 154, 79, 23, 92, 164, 9, 86, 93, 116, 61, 95, 78, 12, 126, 163, 54, 76, 16, 146, 171, 36, 143, 128, 38, 96, 41, 39, 148, 87, 145, 109, 13, 19, 136, 167, 42, 30, 131, 166, 115, 113, 125, 28, 141, 119, 137, 159, 53, 8, 168, 124, 149, 18, 65, 102, 155, 82, 99, 6, 177, 122, 104, 51, 101, 117, 91, 169, 21, 7, 80, 165, 67, 84, 179, 68, 97, 35, 74, 45, 32, 25, 64, 98, 15, 127, 48, 144, 14, 22, 75, 57, 118, 47, 173, 55, 85, 27, 72, 89, 24, 66, 5, 107, 142, 88, 151, 153, 114, 70, 120, 112, 147, 174, 58, 46, 34, 59, 77, 71, 37, 134, 130, 44, 63, 10, 33, 129, 11, 56, 105, 83, 52, 31, 108, 69, 60, 81, 26, 133, 123, 17, 135, 40, 73 } } } } }, 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 { "44", "1 -0.57", "10 0.27", "11 0.14", "12 0.1", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.81", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.12", "24 0.57", "25 0.2", "26 0.17", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.84", "30 -0.15", "4 -0.55", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.37", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 0.27", "7 0.27", "8 0.37", "9 0.37" } }, { 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 cation", "1 3 cation", "1 4 donor", "1 5 acceptor", "6 12 14 15 18 19 22 rings", "6 13 16 17 20 21 23 rings", "6 2 3 6 7 8 9 rings", "6 5 26 27 28 29 30 rings" } } }, count { heavy-atom 30, 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 5 } } }