PC-Compounds ::= { { id { id cid 54677714 }, 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 }, element { s, o, o, o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 18, 18, 19, 19, 20, 20, 20, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 31, 31, 31 }, aid2 { 5, 6, 11, 22, 16, 45, 17, 21, 30, 31, 30, 13, 17, 20, 11, 21, 39, 40, 27, 30, 46, 14, 18, 16, 19, 16, 17, 21, 23, 32, 24, 33, 34, 35, 36, 25, 26, 24, 37, 38, 28, 41, 29, 42, 28, 29, 43, 44, 47, 48, 49 }, order { double, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { -16698, 10, -4 }, { 3586, 10, -3 }, { 2317, 10, -4 }, { 377, 10, -3 }, { -12304, 10, -4 }, { -25657, 10, -4 }, { -49289, 10, -4 }, { -33591, 10, -4 }, { 23026, 10, -4 }, { 6206, 10, -4 }, { -3057, 10, -4 }, { -43073, 10, -4 }, { 36279, 10, -4 }, { 40241, 10, -4 }, { 18247, 10, -4 }, { 3073, 10, -3 }, { 13819, 10, -4 }, { 45482, 10, -4 }, { 53312, 10, -4 }, { 18984, 10, -4 }, { 8647, 10, -4 }, { -24532, 10, -4 }, { 58393, 10, -4 }, { 62314, 10, -4 }, { -33992, 10, -4 }, { -21255, 10, -4 }, { -36895, 10, -4 }, { -40173, 10, -4 }, { -27437, 10, -4 }, { -41183, 10, -4 }, { -48491, 10, -4 }, { 42886, 10, -4 }, { 56745, 10, -4 }, { 19662, 10, -4 }, { 25407, 10, -4 }, { 8649, 10, -4 }, { 65352, 10, -4 }, { 72351, 10, -4 }, { 10382, 10, -4 }, { -3606, 10, -4 }, { -36639, 10, -4 }, { -1387, 10, -3 }, { -47512, 10, -4 }, { -24372, 10, -4 }, { 29058, 10, -4 }, { -4986, 10, -3 }, { -38364, 10, -4 }, { -51432, 10, -4 }, { -55429, 10, -4 } }, y { { 36654, 10, -4 }, { 21568, 10, -4 }, { -11178, 10, -4 }, { 16392, 10, -4 }, { 36608, 10, -4 }, { 47004, 10, -4 }, { -37224, 10, -4 }, { -30144, 10, -4 }, { -18472, 10, -4 }, { 25014, 10, -4 }, { 35897, 10, -4 }, { -15583, 10, -4 }, { -15218, 10, -4 }, { -1758, 10, -4 }, { 5638, 10, -4 }, { 878, 10, -3 }, { -8691, 10, -4 }, { -25171, 10, -4 }, { 142, 10, -3 }, { -32516, 10, -4 }, { 1618, 10, -3 }, { 21136, 10, -4 }, { -21851, 10, -4 }, { -8552, 10, -4 }, { 20106, 10, -4 }, { 993, 10, -3 }, { -3339, 10, -4 }, { 7868, 10, -4 }, { -2307, 10, -4 }, { -27789, 10, -4 }, { -50406, 10, -4 }, { -35719, 10, -4 }, { 11732, 10, -4 }, { -36802, 10, -4 }, { -37967, 10, -4 }, { -33617, 10, -4 }, { -29671, 10, -4 }, { -5908, 10, -4 }, { 24426, 10, -4 }, { 39584, 10, -4 }, { 28685, 10, -4 }, { 10509, 10, -4 }, { 7202, 10, -4 }, { -10544, 10, -4 }, { 27861, 10, -4 }, { -15616, 10, -4 }, { -54385, 10, -4 }, { -50257, 10, -4 }, { -56826, 10, -4 } }, z { { 72, 10, -2 }, { -2427, 10, -4 }, { -11293, 10, -4 }, { -22173, 10, -4 }, { 21025, 10, -4 }, { 2406, 10, -4 }, { -3066, 10, -4 }, { 11981, 10, -4 }, { -3842, 10, -4 }, { -711, 10, -4 }, { -2978, 10, -4 }, { -377, 10, -3 }, { 394, 10, -4 }, { 782, 10, -4 }, { -7091, 10, -4 }, { -3165, 10, -4 }, { -7603, 10, -4 }, { 4191, 10, -4 }, { 4955, 10, -4 }, { -4247, 10, -4 }, { -10948, 10, -4 }, { 3943, 10, -4 }, { 8299, 10, -4 }, { 8682, 10, -4 }, { -6256, 10, -4 }, { 11576, 10, -4 }, { -1193, 10, -4 }, { -8824, 10, -4 }, { 9008, 10, -4 }, { 2662, 10, -4 }, { 2484, 10, -4 }, { 4059, 10, -4 }, { 5387, 10, -4 }, { 5801, 10, -4 }, { -11234, 10, -4 }, { -7654, 10, -4 }, { 1119, 10, -3 }, { 11872, 10, -4 }, { 852, 10, -3 }, { -12549, 10, -4 }, { -12371, 10, -4 }, { 19522, 10, -4 }, { -16816, 10, -4 }, { 15305, 10, -4 }, { -5346, 10, -4 }, { -11346, 10, -4 }, { 1338, 10, -4 }, { 13022, 10, -4 }, { -3007, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034250D200000001" }, { 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 { 752585, 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 { 62192, 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 { "11552529 35 18338232652947530154", "12166972 35 17969221307748220207", "12633257 1 18048041766270962168", "131258 38 17685761828630076966", "13583140 156 17702366365691240752", "14068700 675 18335420213883774383", "14659021 117 18337378341076983977", "14790565 3 18409738387540175412", "14844126 61 18335707074955151305", "14856354 85 18197501727871904132", "17492 89 18335983176548284083", "20775438 99 17185578660617293267", "20775530 9 18190477119553946619", "21133410 171 17613945916834408875", "22956985 138 17978503462398469553", "23559900 14 18339067220881232432", "3383291 50 18266462006323728425", "3633792 109 17833539108013266813", "392239 28 18342179972616084360", "4403749 210 18269537383391307760", "444735 79 18268134543855881136", "4616759 239 17984400976988258346", "463206 1 18264777734555996363", "5309563 4 18196940087561747529", "57527585 103 17460628924508354043", "5924683 9 18339920390285274384" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58081, 10, -2 }, { 1237, 10, -2 }, { 608, 10, -2 }, { 121, 10, -2 }, { 97, 10, -1 }, { 158, 10, -2 }, { 0, 10, 0 }, { 1106, 10, -2 }, { -258, 10, -2 }, { -944, 10, -2 }, { -118, 10, -2 }, { -21, 10, -2 }, { -6, 10, -1 }, { -58, 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 { 1237859, 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 { 3242, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 147, 7, 146, 115, 97, 99, 61, 120, 145, 8, 15, 129, 3, 64, 125, 133, 39, 20, 126, 78, 111, 122, 110, 85, 47, 19, 50, 67, 88, 71, 46, 128, 107, 44, 108, 127, 52, 87, 31, 138, 4, 118, 27, 25, 16, 21, 89, 48, 123, 74, 148, 136, 100, 96, 93, 5, 34, 73, 49, 82, 90, 105, 23, 2, 79, 26, 10, 36, 80, 56, 30, 40, 94, 12, 57, 116, 113, 135, 28, 41, 70, 95, 132, 37, 77, 22, 29, 76, 117, 9, 112, 63, 55, 13, 91, 119, 58, 69, 137, 141, 11, 54, 114, 104, 53, 24, 65, 68, 60, 6, 14, 84, 143, 75, 144, 121, 83, 98, 33, 72, 149, 51, 66, 81, 42, 86, 106, 131, 43, 102, 32, 18, 35, 38, 45, 62, 124, 103, 59, 139, 134, 92, 130, 17, 101, 142, 140, 109 } } } } }, 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 { "43", "1 1.45", "10 -0.35", "11 -0.64", "12 -0.55", "13 0.12", "14 0.03", "15 0.03", "16 0.05", "17 0.62", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.3", "21 0.62", "22 -0.01", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.12", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.78", "31 0.28", "32 0.15", "33 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.57", "40 0.42", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.45", "46 0.37", "5 -0.65", "6 -0.65", "7 -0.43", "8 -0.57", "9 -0.48" } }, { 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 { 8, 10, 0 } }, { 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 { "12", "1 10 donor", "1 11 donor", "1 12 donor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 acceptor", "6 13 14 18 19 23 24 rings", "6 22 25 26 27 28 29 rings", "6 9 13 14 15 16 17 rings" } } }, count { heavy-atom 31, 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 14 } } }