PC-Compounds ::= { { id { id cid 60365667 }, 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, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 15, 17, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 26, 26, 28, 28, 29, 29, 30 }, aid2 { 16, 25, 27, 7, 16, 33, 18, 21, 25, 25, 27, 56, 8, 9, 31, 10, 11, 32, 12, 13, 34, 35, 36, 37, 38, 39, 19, 40, 20, 41, 17, 19, 20, 16, 18, 42, 43, 22, 23, 44, 45, 46, 47, 48, 24, 26, 49, 50, 51, 52, 53, 54, 27, 28, 29, 55, 30, 57, 30, 58, 59 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 9, below 31, parity any, 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 }, conformers { { x { { 4642, 10, -4 }, { 1507, 10, -4 }, { 35576, 10, -4 }, { -10374, 10, -4 }, { 21562, 10, -4 }, { 18685, 10, -4 }, { -22443, 10, -4 }, { -33475, 10, -4 }, { -26789, 10, -4 }, { -46, 10, -1 }, { -28367, 10, -4 }, { -30939, 10, -4 }, { -26608, 10, -4 }, { -34728, 10, -4 }, { 131, 10, -2 }, { 2278, 10, -4 }, { -38963, 10, -4 }, { 16491, 10, -4 }, { -34907, 10, -4 }, { -30576, 10, -4 }, { 34967, 10, -4 }, { -29952, 10, -4 }, { -53696, 10, -4 }, { 39995, 10, -4 }, { 13135, 10, -4 }, { 43457, 10, -4 }, { 31457, 10, -4 }, { 53098, 10, -4 }, { 56526, 10, -4 }, { 61341, 10, -4 }, { -19853, 10, -4 }, { -36436, 10, -4 }, { -11344, 10, -4 }, { -50661, 10, -4 }, { -53508, 10, -4 }, { -43596, 10, -4 }, { -2009, 10, -3 }, { -3631, 10, -3 }, { -24897, 10, -4 }, { -31073, 10, -4 }, { -23391, 10, -4 }, { 9859, 10, -4 }, { 21739, 10, -4 }, { -381, 10, -2 }, { 23697, 10, -4 }, { 743, 10, -3 }, { -38081, 10, -4 }, { -30367, 10, -4 }, { -19442, 10, -4 }, { -32734, 10, -4 }, { -3074, 10, -3 }, { -56729, 10, -4 }, { -60273, 10, -4 }, { -5542, 10, -3 }, { 4042, 10, -3 }, { 12635, 10, -4 }, { 57038, 10, -4 }, { 6295, 10, -3 }, { 71499, 10, -4 } }, y { { 17121, 10, -4 }, { -11057, 10, -4 }, { -30511, 10, -4 }, { 23845, 10, -4 }, { 721, 10, -4 }, { -20439, 10, -4 }, { 21941, 10, -4 }, { 32069, 10, -4 }, { 7441, 10, -4 }, { 30742, 10, -4 }, { 46522, 10, -4 }, { 2237, 10, -4 }, { -696, 10, -4 }, { -19239, 10, -4 }, { 23988, 10, -4 }, { 2124, 10, -3 }, { -33505, 10, -4 }, { 11888, 10, -4 }, { -11103, 10, -4 }, { -14034, 10, -4 }, { 1197, 10, -4 }, { -41679, 10, -4 }, { -34993, 10, -4 }, { -9419, 10, -4 }, { -10187, 10, -4 }, { 12101, 10, -4 }, { -21063, 10, -4 }, { -919, 10, -3 }, { 12348, 10, -4 }, { 1715, 10, -4 }, { 24035, 10, -4 }, { 30323, 10, -4 }, { 26399, 10, -4 }, { 20904, 10, -4 }, { 3821, 10, -3 }, { 32191, 10, -4 }, { 48279, 10, -4 }, { 53609, 10, -4 }, { 48888, 10, -4 }, { 8394, 10, -4 }, { 3208, 10, -4 }, { 322, 10, -2 }, { 27815, 10, -4 }, { -38156, 10, -4 }, { 14413, 10, -4 }, { 8705, 10, -4 }, { -14952, 10, -4 }, { -20235, 10, -4 }, { -40887, 10, -4 }, { -52271, 10, -4 }, { -38271, 10, -4 }, { -45515, 10, -4 }, { -29408, 10, -4 }, { -31307, 10, -4 }, { 20622, 10, -4 }, { -28384, 10, -4 }, { -17406, 10, -4 }, { 20852, 10, -4 }, { 1914, 10, -4 } }, z { { 13038, 10, -4 }, { -1077, 10, -3 }, { 12858, 10, -4 }, { -3355, 10, -4 }, { -9272, 10, -4 }, { 909, 10, -4 }, { 4351, 10, -4 }, { 233, 10, -4 }, { 3346, 10, -4 }, { 8996, 10, -4 }, { 1108, 10, -4 }, { -8914, 10, -4 }, { 14675, 10, -4 }, { 1486, 10, -4 }, { -8608, 10, -4 }, { 1714, 10, -4 }, { 496, 10, -4 }, { -17202, 10, -4 }, { -9843, 10, -4 }, { 13745, 10, -4 }, { -4316, 10, -4 }, { -8951, 10, -4 }, { -3749, 10, -4 }, { 3312, 10, -4 }, { -6721, 10, -4 }, { -6845, 10, -4 }, { 6211, 10, -4 }, { 8289, 10, -4 }, { -189, 10, -3 }, { 5668, 10, -4 }, { 14824, 10, -4 }, { -10192, 10, -4 }, { -13143, 10, -4 }, { 7874, 10, -4 }, { 6192, 10, -4 }, { 19584, 10, -4 }, { -5836, 10, -4 }, { -1477, 10, -4 }, { 11225, 10, -4 }, { -17864, 10, -4 }, { 24292, 10, -4 }, { -15122, 10, -4 }, { -3089, 10, -4 }, { 10412, 10, -4 }, { -25062, 10, -4 }, { -22498, 10, -4 }, { -19494, 10, -4 }, { 22667, 10, -4 }, { -5952, 10, -4 }, { -8699, 10, -4 }, { -19331, 10, -4 }, { -3458, 10, -4 }, { 3005, 10, -4 }, { -13918, 10, -4 }, { -12836, 10, -4 }, { 2804, 10, -4 }, { 14211, 10, -4 }, { -3995, 10, -4 }, { 9501, 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 "03991B6300000001" }, { 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 { 745116, 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 { 50771, 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 { "10483366 6 18339909482217745255", "11513181 2 18341056216262828926", "11552529 35 18410288090917292956", "12107183 9 17975687291108523370", "12166972 35 17824258417513341743", "13631057 29 18339080492498163444", "138480 1 16249414259939300277", "13911987 19 17106518259778705797", "14068700 675 18264484168834507615", "14394314 77 18195253436814728489", "14787075 74 18269562800728196976", "14790565 3 17835241143327995281", "14844126 61 18409450289074645257", "15131766 46 15505798487065416797", "15250474 111 18334857212538347652", "15484559 13 14501405223587447612", "17349148 13 17822016432316832920", "20511986 3 18189042127740802624", "20764821 26 17757004662812969978", "21133410 171 17546108312568767475", "21315759 227 16951146065329723226", "21703447 108 18198051689238489585", "21859007 373 16881881003172779549", "22393880 68 18340217306170275500", "23559900 14 17753321260743180647", "392239 28 18339926021498648032", "4098825 35 17749380516801179159", "439807 62 17971473146855472839", "4403749 210 18270101484375040704", "463206 1 17975698612579005059", "5104073 3 18337944607272302208", "5309563 4 18123754420474775703", "550186 72 18338799034802542692", "56638632 33 17904181652097000232", "5924683 9 18410856564209303849" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58483, 10, -2 }, { 1232, 10, -2 }, { 529, 10, -2 }, { 124, 10, -2 }, { 1058, 10, -2 }, { 75, 10, -2 }, { 2, 10, -2 }, { -431, 10, -2 }, { 157, 10, -2 }, { -872, 10, -2 }, { 9, 10, -2 }, { -3, 10, -2 }, { -12, 10, -2 }, { -208, 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 { 123807, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3262, 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 { 1, 109, 210, 216, 65, 22, 83, 147, 161, 230, 204, 153, 119, 199, 157, 211, 61, 220, 152, 38, 207, 79, 165, 192, 171, 218, 190, 96, 58, 97, 37, 201, 114, 24, 177, 127, 150, 93, 187, 67, 118, 213, 28, 106, 70, 186, 238, 156, 167, 123, 36, 17, 234, 179, 143, 57, 200, 88, 197, 155, 229, 108, 64, 72, 107, 232, 215, 219, 235, 148, 205, 233, 66, 115, 176, 30, 31, 116, 182, 124, 125, 226, 131, 224, 18, 104, 120, 33, 19, 89, 237, 129, 59, 99, 101, 98, 146, 180, 29, 95, 174, 134, 138, 54, 137, 32, 69, 193, 27, 48, 82, 166, 169, 12, 44, 42, 130, 10, 203, 149, 74, 175, 91, 53, 196, 40, 236, 73, 55, 239, 170, 49, 154, 41, 178, 225, 222, 90, 227, 228, 122, 23, 84, 77, 21, 34, 184, 20, 80, 231, 217, 25, 68, 140, 151, 35, 111, 185, 47, 105, 110, 181, 46, 78, 45, 52, 8, 144, 212, 94, 168, 56, 39, 162, 113, 206, 75, 16, 92, 160, 183, 9, 102, 100, 43, 26, 2, 6, 221, 139, 50, 209, 194, 87, 76, 208, 214, 191, 223, 117, 112, 86, 103, 128, 71, 15, 133, 172, 135, 11, 163, 136, 85, 198, 51, 7, 121, 62, 132, 126, 60, 158, 173, 188, 189, 5, 202, 4, 195, 145, 63, 142, 164, 13, 159, 81, 3, 14, 141 } } } } }, 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 { "35", "1 -0.57", "12 -0.15", "13 -0.15", "14 -0.14", "15 0.06", "16 0.57", "17 0.14", "18 0.3", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.12", "24 0.09", "25 0.69", "26 -0.15", "27 0.54", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "33 0.37", "4 -0.73", "40 0.15", "41 0.15", "47 0.15", "48 0.15", "5 -0.48", "55 0.15", "56 0.37", "57 0.15", "58 0.15", "59 0.15", "6 -0.49", "7 0.44", "9 -0.14" } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 6 donor", "3 17 22 23 hydrophobe", "3 8 10 11 hydrophobe", "6 21 24 26 28 29 30 rings", "6 5 6 21 24 25 27 rings", "6 9 12 13 14 19 20 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }