PC-Compounds ::= { { id { id cid 559673 }, 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 }, element { s, p, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 2, 12, 3, 4, 13, 6, 11, 14, 15, 7, 8, 18, 9, 19, 20, 10, 21, 22, 10, 23, 24, 25, 26, 12, 27, 28, 29, 30, 31, 32, 33, 16, 34, 35, 17, 36, 37, 38, 39, 40, 41, 42, 43 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 1, top 3, bottom 4, below 13, 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 }, conformers { { x { { -5928, 10, -4 }, { 13618, 10, -4 }, { 20154, 10, -4 }, { 13886, 10, -4 }, { -37841, 10, -4 }, { 33541, 10, -4 }, { 355, 10, -2 }, { 37358, 10, -4 }, { 48169, 10, -4 }, { 49454, 10, -4 }, { -30129, 10, -4 }, { -15581, 10, -4 }, { 24012, 10, -4 }, { -51773, 10, -4 }, { -37128, 10, -4 }, { -52733, 10, -4 }, { -44578, 10, -4 }, { 4034, 10, -3 }, { 36619, 10, -4 }, { 26969, 10, -4 }, { 29151, 10, -4 }, { 39568, 10, -4 }, { 56922, 10, -4 }, { 47648, 10, -4 }, { 49829, 10, -4 }, { 58723, 10, -4 }, { -30124, 10, -4 }, { -34372, 10, -4 }, { -14252, 10, -4 }, { -11148, 10, -4 }, { 19871, 10, -4 }, { 34124, 10, -4 }, { 24616, 10, -4 }, { -56895, 10, -4 }, { -5733, 10, -3 }, { -40958, 10, -4 }, { -26868, 10, -4 }, { -63101, 10, -4 }, { -4656, 10, -3 }, { -49993, 10, -4 }, { -42001, 10, -4 }, { -41866, 10, -4 }, { -55441, 10, -4 } }, y { { -19999, 10, -4 }, { -14635, 10, -4 }, { -4362, 10, -4 }, { -8983, 10, -4 }, { 4897, 10, -4 }, { -44, 10, -4 }, { 8455, 10, -4 }, { 9517, 10, -4 }, { 16419, 10, -4 }, { 16965, 10, -4 }, { -7438, 10, -4 }, { -4834, 10, -4 }, { -292, 10, -2 }, { 265, 10, -3 }, { 10071, 10, -4 }, { -2729, 10, -4 }, { 2325, 10, -3 }, { -863, 10, -3 }, { 2437, 10, -4 }, { 15178, 10, -4 }, { 16489, 10, -4 }, { 4281, 10, -4 }, { 11402, 10, -4 }, { 26432, 10, -4 }, { 27261, 10, -4 }, { 12012, 10, -4 }, { -11037, 10, -4 }, { -15359, 10, -4 }, { -1847, 10, -4 }, { 2837, 10, -4 }, { -37267, 10, -4 }, { -27143, 10, -4 }, { -32682, 10, -4 }, { -419, 10, -3 }, { 12084, 10, -4 }, { 288, 10, -3 }, { 1257, 10, -3 }, { -2, 10, -1 }, { 3032, 10, -4 }, { -13303, 10, -4 }, { 28021, 10, -4 }, { 30246, 10, -4 }, { 21929, 10, -4 } }, z { { 6, 10, -2 }, { -481, 10, -3 }, { 5866, 10, -4 }, { -18766, 10, -4 }, { 1625, 10, -4 }, { 4501, 10, -4 }, { -7951, 10, -4 }, { 15681, 10, -4 }, { -5066, 10, -4 }, { 10178, 10, -4 }, { 2846, 10, -4 }, { -858, 10, -4 }, { -3649, 10, -4 }, { 5496, 10, -4 }, { -12045, 10, -4 }, { 19673, 10, -4 }, { -13322, 10, -4 }, { 4532, 10, -4 }, { -17016, 10, -4 }, { -9492, 10, -4 }, { 1778, 10, -3 }, { 25035, 10, -4 }, { -935, 10, -3 }, { -9461, 10, -4 }, { 13875, 10, -4 }, { 13291, 10, -4 }, { 13192, 10, -4 }, { -3473, 10, -4 }, { -11266, 10, -4 }, { 5578, 10, -4 }, { -9766, 10, -4 }, { -7249, 10, -4 }, { 67, 10, -2 }, { -1388, 10, -4 }, { 5533, 10, -4 }, { -19393, 10, -4 }, { -14858, 10, -4 }, { 23158, 10, -4 }, { 26652, 10, -4 }, { 20343, 10, -4 }, { -22848, 10, -4 }, { -5341, 10, -4 }, { -1336, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00088A3900000001" }, { 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 { 197398, 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 { 10148, 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 { "10498660 4 18131063874654119496", "12363563 72 8430323471390092482", "12403259 415 18262808363169807575", "12523318 42 16443069430721732169", "12596602 18 16298383599631087065", "12616971 3 17346318133733773447", "12769317 202 18201146711443646208", "12892183 10 17312816069953288267", "13103583 49 15791720880614353104", "13675066 3 18041283171300151127", "13955234 65 18342182111795491714", "14123255 352 18335693949213217381", "1420 369 12035721016254031688", "14251764 38 18195237815533765901", "14341114 328 16950561125354748384", "15188451 53 15285639958358062179", "17834072 32 18199468947078530960", "17870717 6 11455895767466028313", "18186145 218 18272095942053002871", "18222031 100 12035441740543325746", "20432913 95 13334730236928479505", "20645477 56 18410578405147903291", "20645477 70 17917156004752441502", "21315764 119 13254536235618378657", "2215653 11 10087641468984732457", "22849339 104 13398331475086528997", "231179 274 18272369793546743190", "23402655 69 16845294972953747266", "23557571 272 17967824812195824677", "23559900 14 17460322040663738743", "268830 7 17987524719408250723", "2838139 119 17704068508422272008", "341906 21 17676209039679030309", "4259306 186 9079126552366779929", "5104073 3 18042690512003028921", "633830 44 17489036937958448215", "7808743 9 18191872434232584492", "81539 233 18342736317284662374", "90127 26 18189337883884406747" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 34083, 10, -2 }, { 1322, 10, -2 }, { 25, 10, -1 }, { 153, 10, -2 }, { 642, 10, -2 }, { 78, 10, -2 }, { 2, 10, -1 }, { -855, 10, -2 }, { 343, 10, -2 }, { -127, 10, -2 }, { -73, 10, -2 }, { 69, 10, -2 }, { -36, 10, -2 }, { 203, 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 { 622434, 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 { 2205, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 246, 15, 44, 59, 225, 75, 85, 154, 116, 303, 199, 132, 48, 78, 12, 158, 291, 231, 283, 10, 69, 249, 295, 3, 114, 5, 189, 286, 150, 50, 146, 141, 72, 53, 131, 175, 118, 112, 270, 262, 102, 57, 152, 166, 287, 259, 161, 119, 304, 218, 100, 300, 210, 97, 165, 45, 293, 277, 260, 294, 140, 206, 86, 236, 250, 169, 142, 174, 109, 122, 80, 84, 101, 220, 90, 62, 129, 145, 115, 244, 123, 125, 46, 87, 52, 245, 288, 181, 74, 234, 200, 64, 138, 255, 155, 271, 105, 95, 205, 130, 292, 136, 173, 279, 49, 219, 38, 82, 182, 63, 79, 164, 216, 21, 149, 273, 68, 61, 301, 19, 306, 16, 298, 226, 194, 153, 37, 190, 243, 17, 228, 221, 25, 229, 280, 232, 276, 47, 124, 272, 2, 93, 106, 148, 186, 256, 217, 18, 11, 242, 203, 108, 127, 163, 209, 4, 177, 39, 6, 32, 248, 263, 28, 151, 24, 198, 104, 297, 188, 128, 30, 254, 134, 35, 238, 159, 233, 27, 191, 258, 88, 212, 289, 160, 98, 147, 103, 8, 196, 211, 81, 99, 257, 23, 9, 192, 227, 180, 261, 193, 137, 14, 235, 77, 184, 284, 185, 305, 253, 139, 183, 269, 240, 214, 195, 290, 241, 111, 34, 156, 36, 302, 26, 29, 54, 296, 207, 110, 40, 133, 43, 55, 176, 31, 202, 65, 264, 247, 89, 83, 67, 224, 265, 223, 120, 201, 66, 230, 76, 167, 113, 107, 215, 60, 162, 307, 94, 172, 71, 170, 126, 56, 143, 51, 267, 208, 278, 197, 121, 282, 187, 268, 41, 274, 92, 168, 33, 70, 13, 281, 144, 239, 213, 285, 266, 91, 179, 252, 308, 96, 117, 73, 157, 237, 171, 135, 20, 275, 178, 299, 204, 222, 22, 251, 7, 58, 42 } } } } }, 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 { "10", "1 -0.48", "11 0.27", "12 0.23", "14 0.27", "15 0.27", "2 1.22", "3 -0.55", "4 -0.7", "5 -0.81", "6 0.28" } }, { 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 { 9, 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 { "2", "1 5 cation", "5 6 7 8 9 10 rings" } } }, count { heavy-atom 17, 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 1 } } }