PC-Compounds ::= { { id { id cid 56250633 }, 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 }, element { br, s, s, 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, 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, 2, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 21, 4, 5, 7, 16, 16, 21, 15, 12, 14, 15, 17, 38, 24, 27, 28, 11, 12, 15, 29, 13, 30, 31, 32, 33, 14, 34, 35, 36, 37, 18, 19, 39, 40, 20, 41, 22, 23, 21, 42, 24, 43, 25, 44, 26, 26, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, double, double, 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, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 15, below 29, 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 }, conformers { { x { { -19441, 10, -4 }, { 22282, 10, -4 }, { -1859, 10, -4 }, { 35299, 10, -4 }, { 12921, 10, -4 }, { 6923, 10, -4 }, { 24258, 10, -4 }, { 5216, 10, -4 }, { -39335, 10, -4 }, { 26425, 10, -4 }, { 33438, 10, -4 }, { 28051, 10, -4 }, { 30063, 10, -4 }, { 32371, 10, -4 }, { 11906, 10, -4 }, { 14215, 10, -4 }, { -8895, 10, -4 }, { 18167, 10, -4 }, { -17262, 10, -4 }, { 7864, 10, -4 }, { -3571, 10, -4 }, { -2437, 10, -3 }, { -17926, 10, -4 }, { -32142, 10, -4 }, { -25695, 10, -4 }, { -32806, 10, -4 }, { -47441, 10, -4 }, { -38654, 10, -4 }, { 30831, 10, -4 }, { 31075, 10, -4 }, { 44286, 10, -4 }, { 38565, 10, -4 }, { 22175, 10, -4 }, { 36296, 10, -4 }, { 19656, 10, -4 }, { 42986, 10, -4 }, { 29577, 10, -4 }, { 10372, 10, -4 }, { -10485, 10, -4 }, { -11747, 10, -4 }, { 27973, 10, -4 }, { 8892, 10, -4 }, { -23601, 10, -4 }, { -12419, 10, -4 }, { -26199, 10, -4 }, { -38713, 10, -4 }, { -52085, 10, -4 }, { -41433, 10, -4 }, { -5561, 10, -3 }, { -44775, 10, -4 }, { -42438, 10, -4 }, { -28403, 10, -4 } }, y { { 41676, 10, -4 }, { 10793, 10, -4 }, { 20428, 10, -4 }, { 15579, 10, -4 }, { 5406, 10, -4 }, { -24717, 10, -4 }, { -5, 10, -2 }, { -31558, 10, -4 }, { 2212, 10, -4 }, { -24172, 10, -4 }, { -19429, 10, -4 }, { -14317, 10, -4 }, { -4923, 10, -4 }, { 4271, 10, -4 }, { -26831, 10, -4 }, { 23861, 10, -4 }, { -34675, 10, -4 }, { 3649, 10, -3 }, { -2281, 10, -3 }, { 43443, 10, -4 }, { 35861, 10, -4 }, { -15851, 10, -4 }, { -1874, 10, -3 }, { -4824, 10, -4 }, { -7712, 10, -4 }, { -755, 10, -4 }, { 13678, 10, -4 }, { -1885, 10, -4 }, { -33794, 10, -4 }, { -25896, 10, -4 }, { -20191, 10, -4 }, { -14177, 10, -4 }, { -17193, 10, -4 }, { -1643, 10, -4 }, { -4064, 10, -4 }, { 4379, 10, -4 }, { 1439, 10, -3 }, { -33555, 10, -4 }, { -42831, 10, -4 }, { -38481, 10, -4 }, { 40573, 10, -4 }, { 53502, 10, -4 }, { -1928, 10, -3 }, { -24075, 10, -4 }, { -4543, 10, -4 }, { 7743, 10, -4 }, { 18273, 10, -4 }, { 21487, 10, -4 }, { 10766, 10, -4 }, { 455, 10, -3 }, { -12083, 10, -4 }, { -1237, 10, -4 } }, z { { -1464, 10, -3 }, { 14748, 10, -4 }, { 1244, 10, -4 }, { 18864, 10, -4 }, { 24377, 10, -4 }, { -19112, 10, -4 }, { 2009, 10, -4 }, { 3075, 10, -4 }, { -9188, 10, -4 }, { -531, 10, -3 }, { -18056, 10, -4 }, { 626, 10, -3 }, { -21466, 10, -4 }, { -9546, 10, -4 }, { -8087, 10, -4 }, { 6047, 10, -4 }, { 3105, 10, -4 }, { 2223, 10, -4 }, { 6927, 10, -4 }, { -4742, 10, -4 }, { -5976, 10, -4 }, { -2852, 10, -4 }, { 20254, 10, -4 }, { 694, 10, -4 }, { 238, 10, -2 }, { 14021, 10, -4 }, { -56, 10, -2 }, { -23075, 10, -4 }, { -237, 10, -3 }, { -26591, 10, -4 }, { -16539, 10, -4 }, { 9416, 10, -4 }, { 15017, 10, -4 }, { -29865, 10, -4 }, { -24784, 10, -4 }, { -6804, 10, -4 }, { -12547, 10, -4 }, { 11587, 10, -4 }, { 10251, 10, -4 }, { -6772, 10, -4 }, { 4301, 10, -4 }, { -8617, 10, -4 }, { -13126, 10, -4 }, { 27956, 10, -4 }, { 34177, 10, -4 }, { 17293, 10, -4 }, { -14397, 10, -4 }, { -822, 10, -4 }, { 1096, 10, -4 }, { -29495, 10, -4 }, { -24391, 10, -4 }, { -26891, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035A510900000001" }, { 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 { 610209, 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 { 45688, 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 { "10675989 125 17901097521438607317", "12156800 1 15438997331528368498", "12422481 6 17982153820193170304", "12553582 1 18339096894730340584", "12596599 1 17418379056134050711", "12788726 201 18047200648037821532", "128993 33 17764892559203916594", "13122387 1 16753533786748463517", "13402501 40 18338515244357307196", "1361 2 18049711117290445231", "13947920 24 18116460110011891524", "14117953 113 17041205113093414527", "14251751 93 17331690553060317844", "15210252 30 18115037302857591508", "17093844 170 18340196415038007896", "17138139 8 17115488659457631748", "17921350 177 18115857680313136436", "19930381 70 18265325278693309327", "20764821 26 18048866412454488437", "238 59 18271517701804913751", "238918 7 18126253459811765344", "3052486 1 17612300862496062490", "35225 105 16958667708500605710", "354706 35 17900794335908579181", "463206 1 16970258540747781024", "6287921 2 17474422503662570122" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55732, 10, -2 }, { 685, 10, -2 }, { 572, 10, -2 }, { 225, 10, -2 }, { 335, 10, -2 }, { 472, 10, -2 }, { -22, 10, -2 }, { -91, 10, -2 }, { 2, 10, 0 }, { -17, 10, -2 }, { 85, 10, -2 }, { -1, 10, -2 }, { -46, 10, -2 }, { 244, 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 { 1129095, 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 { 3296, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 95, 164, 221, 27, 193, 173, 254, 220, 273, 350, 337, 36, 189, 313, 92, 319, 22, 308, 69, 327, 99, 135, 278, 244, 286, 78, 217, 114, 328, 31, 303, 225, 338, 137, 275, 4, 239, 204, 320, 269, 194, 192, 30, 88, 346, 229, 64, 310, 259, 48, 252, 292, 256, 163, 147, 246, 100, 128, 45, 191, 136, 213, 248, 118, 190, 210, 219, 80, 20, 109, 218, 46, 243, 47, 126, 206, 185, 181, 105, 274, 271, 198, 138, 155, 150, 18, 341, 200, 29, 241, 329, 40, 205, 161, 174, 288, 317, 201, 179, 270, 289, 13, 58, 121, 165, 39, 331, 195, 236, 41, 167, 130, 258, 103, 37, 74, 51, 141, 93, 347, 242, 247, 144, 159, 304, 203, 318, 316, 38, 348, 57, 175, 321, 187, 146, 245, 255, 283, 50, 66, 107, 96, 25, 11, 282, 302, 228, 325, 5, 14, 140, 73, 149, 177, 305, 240, 233, 127, 98, 267, 42, 334, 309, 160, 23, 170, 79, 110, 71, 67, 123, 97, 268, 272, 117, 63, 291, 183, 115, 125, 249, 293, 90, 222, 65, 62, 235, 139, 168, 250, 238, 116, 133, 280, 166, 119, 216, 82, 266, 21, 6, 224, 104, 172, 83, 60, 277, 301, 151, 257, 264, 307, 59, 284, 312, 333, 263, 265, 184, 199, 294, 52, 300, 142, 84, 153, 129, 81, 178, 297, 131, 101, 315, 35, 237, 157, 169, 76, 251, 152, 94, 207, 102, 298, 33, 19, 17, 34, 143, 230, 120, 332, 176, 226, 223, 3, 231, 186, 306, 12, 91, 10, 182, 188, 132, 262, 339, 234, 340, 281, 49, 343, 112, 285, 345, 324, 344, 70, 2, 85, 148, 322, 336, 335, 56, 326, 145, 113, 299, 134, 311, 154, 227, 8, 28, 260, 86, 330, 171, 43, 209, 75, 162, 349, 323, 111, 211, 72, 15, 87, 276, 7, 342, 208, 214, 122, 180, 287, 253, 24, 314, 61, 53, 202, 26, 32, 212, 124, 54, 158, 279, 232, 106, 55, 295, 77, 196, 290, 68, 296, 44, 16, 261, 215, 156, 108, 89, 197 } } } } }, 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 { "33", "1 -0.06", "10 0.06", "12 0.36", "14 0.36", "15 0.57", "16 -0.02", "17 0.44", "18 -0.15", "19 -0.14", "2 1.5", "20 -0.15", "21 0.1", "22 -0.15", "23 -0.15", "24 0.1", "25 -0.15", "26 -0.15", "27 0.37", "28 0.37", "3 -0.08", "38 0.37", "4 -0.65", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.65", "6 -0.57", "7 -0.85", "8 -0.73", "9 -0.84" } }, { 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 { 82, 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 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 cation", "5 3 16 18 20 21 rings", "6 19 22 23 24 25 26 rings", "6 7 10 11 12 13 14 rings" } } }, count { heavy-atom 28, 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 } } }