PC-Compounds ::= { { id { id cid 45727814 }, 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 }, element { br, s, s, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 5, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26 }, aid2 { 24, 6, 7, 8, 17, 17, 24, 27, 15, 13, 14, 15, 16, 37, 11, 12, 15, 28, 13, 29, 30, 14, 31, 32, 33, 34, 35, 36, 18, 19, 38, 20, 22, 23, 39, 40, 41, 21, 42, 24, 45, 25, 43, 26, 44, 27, 46, 27, 47 }, order { single, double, double, single, 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, double, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 16, above 9, top 18, bottom 19, below 38, 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 }, conformers { { x { { 7227, 10, -4 }, { 38468, 10, -4 }, { 24761, 10, -4 }, { -34004, 10, -4 }, { -6144, 10, -4 }, { 41778, 10, -4 }, { 48803, 10, -4 }, { 269, 10, -2 }, { -18964, 10, -4 }, { 399, 10, -3 }, { 7154, 10, -4 }, { 16259, 10, -4 }, { 14744, 10, -4 }, { 23468, 10, -4 }, { -7382, 10, -4 }, { -31401, 10, -4 }, { 28665, 10, -4 }, { -32098, 10, -4 }, { -43225, 10, -4 }, { 2337, 10, -3 }, { 1601, 10, -3 }, { -26232, 10, -4 }, { -38608, 10, -4 }, { 15961, 10, -4 }, { -26872, 10, -4 }, { -39248, 10, -4 }, { -33381, 10, -4 }, { 678, 10, -4 }, { 13481, 10, -4 }, { -1737, 10, -4 }, { 13621, 10, -4 }, { 23261, 10, -4 }, { 8193, 10, -4 }, { 17602, 10, -4 }, { 32581, 10, -4 }, { 17216, 10, -4 }, { -18938, 10, -4 }, { -31594, 10, -4 }, { -52735, 10, -4 }, { -42597, 10, -4 }, { -43473, 10, -4 }, { 24788, 10, -4 }, { -21234, 10, -4 }, { -43235, 10, -4 }, { 11061, 10, -4 }, { -22325, 10, -4 }, { -44317, 10, -4 } }, y { { -49528, 10, -4 }, { 1091, 10, -4 }, { -24441, 10, -4 }, { -36479, 10, -4 }, { 21084, 10, -4 }, { -2466, 10, -4 }, { 4335, 10, -4 }, { 13741, 10, -4 }, { 24772, 10, -4 }, { 31649, 10, -4 }, { 24177, 10, -4 }, { 32757, 10, -4 }, { 11124, 10, -4 }, { 19426, 10, -4 }, { 25196, 10, -4 }, { 1926, 10, -3 }, { -11935, 10, -4 }, { 4309, 10, -4 }, { 26677, 10, -4 }, { -1423, 10, -3 }, { -26419, 10, -4 }, { -1319, 10, -4 }, { -3842, 10, -4 }, { -32974, 10, -4 }, { -15097, 10, -4 }, { -17621, 10, -4 }, { -23248, 10, -4 }, { 41816, 10, -4 }, { 30723, 10, -4 }, { 22113, 10, -4 }, { 36917, 10, -4 }, { 39872, 10, -4 }, { 3918, 10, -4 }, { 703, 10, -3 }, { 21285, 10, -4 }, { 12488, 10, -4 }, { 2862, 10, -3 }, { 21077, 10, -4 }, { 22993, 10, -4 }, { 37418, 10, -4 }, { 25414, 10, -4 }, { -762, 10, -3 }, { 4786, 10, -4 }, { 42, 10, -3 }, { -30119, 10, -4 }, { -19482, 10, -4 }, { -23971, 10, -4 } }, z { { -321, 10, -4 }, { 4147, 10, -4 }, { 8408, 10, -4 }, { 5591, 10, -4 }, { -16995, 10, -4 }, { 17774, 10, -4 }, { -5444, 10, -4 }, { 4335, 10, -4 }, { 2084, 10, -4 }, { 1882, 10, -4 }, { 14852, 10, -4 }, { -7188, 10, -4 }, { 12557, 10, -4 }, { -9012, 10, -4 }, { -5487, 10, -4 }, { -2793, 10, -4 }, { -2618, 10, -4 }, { -547, 10, -4 }, { 3407, 10, -4 }, { -15126, 10, -4 }, { -15666, 10, -4 }, { 10789, 10, -4 }, { -9807, 10, -4 }, { -355, 10, -3 }, { 12862, 10, -4 }, { -7734, 10, -4 }, { 3601, 10, -4 }, { 44, 10, -2 }, { 21004, 10, -4 }, { 20887, 10, -4 }, { -16986, 10, -4 }, { -2606, 10, -4 }, { 7548, 10, -4 }, { 22302, 10, -4 }, { -14785, 10, -4 }, { -1466, 10, -3 }, { 11481, 10, -4 }, { -13621, 10, -4 }, { -591, 10, -4 }, { 1342, 10, -4 }, { 14294, 10, -4 }, { -23573, 10, -4 }, { 18253, 10, -4 }, { -18668, 10, -4 }, { -24559, 10, -4 }, { 21696, 10, -4 }, { -14939, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02B9C04600000001" }, { 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 { 451042, 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 { 40614, 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 { "10616163 171 18410576210081861909", "12038231 1 18266459798019733839", "12156800 1 13640202394254829575", "12553582 1 18337118851789493285", "12596602 18 15410313551149963909", "12633257 1 18260541182650935000", "13122387 1 18195809566001530351", "13402501 40 18339921511160390587", "1361 2 17402330872721530195", "14081887 123 18195521502586776306", "14114207 22 15222252820505468619", "14251757 5 17187308776317453318", "15003188 3 17482847670856749645", "17093844 170 18194960747456699472", "19930381 70 17977947874346131875", "20764821 26 18265327318048913919", "20775530 9 18339365158329795267", "23559900 14 18195528095546224572", "238 59 18194120947916253411", "35225 105 17113831691197531023", "4403749 210 18266996497808594024", "445580 102 18266464385123810319", "463206 1 18337957783556888528", "508706 21 18411703183841480519", "5309563 4 18122629624411471003", "6433294 58 18123188996192794030" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53444, 10, -2 }, { 817, 10, -2 }, { 589, 10, -2 }, { 142, 10, -2 }, { 232, 10, -2 }, { 399, 10, -2 }, { 1, 10, -2 }, { 89, 10, -2 }, { 34, 10, -2 }, { -1, 10, -2 }, { -28, 10, -2 }, { -5, 10, -1 }, { -3, 10, -2 }, { 48, 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 { 1088745, 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 { 3141, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 47, 450, 407, 449, 13, 507, 29, 363, 214, 392, 481, 524, 154, 278, 293, 297, 229, 125, 225, 558, 19, 446, 533, 137, 508, 372, 556, 99, 56, 274, 252, 21, 144, 443, 366, 141, 380, 38, 354, 73, 483, 383, 82, 461, 550, 23, 340, 315, 75, 66, 182, 34, 381, 2, 552, 324, 104, 35, 531, 202, 451, 486, 81, 64, 68, 63, 76, 100, 97, 95, 231, 92, 350, 230, 126, 178, 223, 415, 8, 523, 152, 79, 374, 117, 341, 432, 9, 268, 44, 305, 53, 258, 160, 251, 281, 110, 88, 131, 347, 412, 465, 3, 285, 26, 327, 259, 18, 30, 284, 440, 496, 45, 389, 452, 375, 224, 67, 69, 342, 414, 394, 57, 416, 273, 218, 83, 460, 85, 109, 10, 441, 25, 488, 14, 132, 494, 78, 4, 436, 204, 7, 288, 453, 306, 484, 359, 46, 122, 90, 302, 120, 503, 50, 94, 358, 6, 200, 113, 118, 91, 48, 417, 250, 537, 20, 199, 12, 156, 164, 17, 33, 348, 32, 43, 15, 102 } } } } }, 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 { "31", "1 -0.06", "10 0.06", "13 0.36", "14 0.36", "15 0.57", "16 0.44", "17 -0.02", "18 -0.14", "2 1.5", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.1", "25 -0.15", "26 -0.15", "27 0.19", "3 -0.08", "37 0.37", "4 -0.19", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "6 -0.65", "7 -0.65", "8 -0.85", "9 -0.73" } }, { 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 { 72, 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 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "5 3 17 20 21 24 rings", "6 18 22 23 25 26 27 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 27, 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 2 } } }