PC-Compounds ::= { { id { id cid 41969 }, 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, 60, 61, 62, 63, 64, 65 }, element { o, o, o, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 6, 12, 9, 45, 15, 56, 5, 6, 7, 28, 8, 11, 29, 13, 14, 10, 30, 31, 9, 32, 33, 10, 34, 35, 36, 12, 15, 16, 37, 38, 39, 40, 41, 42, 19, 17, 43, 18, 19, 20, 21, 22, 44, 23, 46, 47, 48, 49, 50, 51, 52, 53, 24, 54, 55, 25, 57, 58, 26, 59, 60, 27, 61, 62, 63, 64, 65 }, order { 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, double, double, single, single, single, single, single, 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 28, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 8, bottom 11, below 29, parity any, type tetrahedral }, tetrahedral { center 9, above 2, top 8, bottom 10, below 34, 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, 60, 61, 62, 63, 64, 65 }, conformers { { x { { -20113, 10, -4 }, { -2337, 10, -3 }, { -10089, 10, -4 }, { -34908, 10, -4 }, { -2928, 10, -3 }, { -33777, 10, -4 }, { -28002, 10, -4 }, { -29446, 10, -4 }, { -22107, 10, -4 }, { -28098, 10, -4 }, { -15934, 10, -4 }, { -12335, 10, -4 }, { -42152, 10, -4 }, { -3864, 10, -3 }, { -7128, 10, -4 }, { -36, 10, -4 }, { 8677, 10, -4 }, { 21723, 10, -4 }, { 5094, 10, -4 }, { 34108, 10, -4 }, { 24576, 10, -4 }, { 22264, 10, -4 }, { 35744, 10, -4 }, { 48086, 10, -4 }, { 49639, 10, -4 }, { 6204, 10, -3 }, { 63467, 10, -4 }, { -45554, 10, -4 }, { -36043, 10, -4 }, { -33107, 10, -4 }, { -17634, 10, -4 }, { -39987, 10, -4 }, { -26181, 10, -4 }, { -11419, 10, -4 }, { -22563, 10, -4 }, { -38383, 10, -4 }, { -41588, 10, -4 }, { -38478, 10, -4 }, { -52676, 10, -4 }, { -31939, 10, -4 }, { -38629, 10, -4 }, { -48781, 10, -4 }, { 2244, 10, -4 }, { 11613, 10, -4 }, { -32838, 10, -4 }, { 33395, 10, -4 }, { 43296, 10, -4 }, { 2428, 10, -3 }, { 17261, 10, -4 }, { 34484, 10, -4 }, { 21704, 10, -4 }, { 13912, 10, -4 }, { 31579, 10, -4 }, { 36592, 10, -4 }, { 26836, 10, -4 }, { -19146, 10, -4 }, { 57054, 10, -4 }, { 4746, 10, -3 }, { 50363, 10, -4 }, { 40703, 10, -4 }, { 61427, 10, -4 }, { 71013, 10, -4 }, { 72397, 10, -4 }, { 64411, 10, -4 }, { 54792, 10, -4 } }, y { { -11535, 10, -4 }, { 39097, 10, -4 }, { 52, 10, -4 }, { 5667, 10, -4 }, { 2942, 10, -4 }, { -7214, 10, -4 }, { 1789, 10, -3 }, { 15813, 10, -4 }, { 27403, 10, -4 }, { 30268, 10, -4 }, { -4225, 10, -4 }, { -10956, 10, -4 }, { -18872, 10, -4 }, { -4756, 10, -4 }, { -4905, 10, -4 }, { -1757, 10, -3 }, { -17867, 10, -4 }, { -25, 10, -1 }, { -116, 10, -2 }, { -15705, 10, -4 }, { -31816, 10, -4 }, { -3675, 10, -3 }, { -3834, 10, -4 }, { 4741, 10, -4 }, { 16727, 10, -4 }, { 24951, 10, -4 }, { 37056, 10, -4 }, { 822, 10, -3 }, { -4068, 10, -4 }, { 20488, 10, -4 }, { 1551, 10, -3 }, { 18778, 10, -4 }, { 14802, 10, -4 }, { 25192, 10, -4 }, { 38406, 10, -4 }, { 33958, 10, -4 }, { -27601, 10, -4 }, { -22359, 10, -4 }, { -16051, 10, -4 }, { 1989, 10, -4 }, { -14086, 10, -4 }, { -634, 10, -4 }, { -22456, 10, -4 }, { -11925, 10, -4 }, { 41075, 10, -4 }, { -1185, 10, -3 }, { -21719, 10, -4 }, { -247, 10, -2 }, { -39714, 10, -4 }, { -36515, 10, -4 }, { -33146, 10, -4 }, { -4369, 10, -3 }, { -42454, 10, -4 }, { -7411, 10, -4 }, { 2538, 10, -4 }, { -2805, 10, -4 }, { -1546, 10, -4 }, { 8328, 10, -4 }, { 13205, 10, -4 }, { 23052, 10, -4 }, { 28339, 10, -4 }, { 18713, 10, -4 }, { 42783, 10, -4 }, { 34007, 10, -4 }, { 43673, 10, -4 } }, z { { -16504, 10, -4 }, { 1737, 10, -3 }, { 29822, 10, -4 }, { -6634, 10, -4 }, { 7549, 10, -4 }, { -15282, 10, -4 }, { -13222, 10, -4 }, { 16005, 10, -4 }, { 9345, 10, -4 }, { -4338, 10, -4 }, { 6553, 10, -4 }, { -5233, 10, -4 }, { -963, 10, -3 }, { -29682, 10, -4 }, { 17476, 10, -4 }, { -6228, 10, -4 }, { 4618, 10, -4 }, { 3549, 10, -4 }, { 16496, 10, -4 }, { 6748, 10, -4 }, { -10284, 10, -4 }, { 13885, 10, -4 }, { -2873, 10, -4 }, { 173, 10, -4 }, { -9218, 10, -4 }, { -5687, 10, -4 }, { -14776, 10, -4 }, { -5587, 10, -4 }, { 1263, 10, -3 }, { -22563, 10, -4 }, { -15876, 10, -4 }, { 17176, 10, -4 }, { 26343, 10, -4 }, { 8448, 10, -4 }, { -9181, 10, -4 }, { -3255, 10, -4 }, { -16244, 10, -4 }, { 69, 10, -4 }, { -8547, 10, -4 }, { -35116, 10, -4 }, { -35448, 10, -4 }, { -29864, 10, -4 }, { -15647, 10, -4 }, { 25188, 10, -4 }, { 18368, 10, -4 }, { 16997, 10, -4 }, { 6444, 10, -4 }, { -18597, 10, -4 }, { -12389, 10, -4 }, { -10382, 10, -4 }, { 24216, 10, -4 }, { 12355, 10, -4 }, { 12953, 10, -4 }, { -13185, 10, -4 }, { -2423, 10, -4 }, { 31947, 10, -4 }, { -465, 10, -4 }, { 10523, 10, -4 }, { -19577, 10, -4 }, { -8566, 10, -4 }, { 472, 10, -3 }, { -6549, 10, -4 }, { -12086, 10, -4 }, { -25247, 10, -4 }, { -13889, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000A3F100000002" }, { 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 { 838496, 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 { 61398, 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 { "10670039 82 18341335582816265564", "10794284 68 17701564981070863923", "10871710 139 18343308080004683193", "10928967 22 10231769868496860124", "12714826 92 17345736517995116419", "12788726 201 18199729377074440559", "13583140 156 17682690523381008947", "13590594 115 17541658319160597098", "14251764 38 18262798446101130372", "15021287 119 17977100163481611018", "15131766 46 18342466949457113697", "15163728 17 18339657710807637670", "15484559 13 15031673881468341151", "16991981 162 17416982641981202784", "20764821 26 18341611551434452288", "21033648 144 17894630379286024838", "21033648 29 15864064343686347974", "21049683 271 18193549207019495311", "21095088 737 18410291449629418564", "21120745 212 18059859506493586193", "21709351 56 18267866082440705286", "21864079 5 18267305326687648682", "22907989 373 18058150757854531301", "22956985 138 15299745867687778994", "23559900 14 16269090217945442562", "25265897 201 17699594470706913685", "2838139 119 18334577945702075108", "312425 83 17844827914206572028", "474 4 18260827077613359746", "57527293 21 18057343703820132995", "6034566 193 18337121171562567020", "633830 44 18118972377511093859", "6371009 1 18337375120452898744", "9981440 41 18114180886779260370" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53804, 10, -2 }, { 1108, 10, -2 }, { 457, 10, -2 }, { 225, 10, -2 }, { 1795, 10, -2 }, { 199, 10, -2 }, { 15, 10, -2 }, { 1027, 10, -2 }, { -579, 10, -2 }, { 425, 10, -2 }, { 35, 10, -2 }, { -228, 10, -2 }, { 18, 10, -2 }, { -33, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1116683, 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 { 3065, 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 { 2, 125, 230, 208, 277, 90, 247, 167, 33, 212, 261, 41, 119, 244, 76, 290, 19, 187, 79, 246, 170, 158, 278, 49, 205, 62, 1, 77, 100, 150, 141, 219, 267, 75, 274, 96, 260, 264, 192, 43, 13, 34, 148, 86, 140, 110, 121, 29, 69, 252, 54, 238, 105, 223, 190, 276, 11, 255, 293, 213, 233, 292, 161, 81, 52, 263, 37, 209, 198, 145, 234, 95, 18, 197, 176, 241, 182, 220, 66, 156, 254, 68, 183, 229, 104, 26, 179, 82, 142, 242, 166, 175, 228, 269, 262, 250, 224, 101, 231, 21, 196, 131, 102, 214, 218, 9, 266, 65, 271, 232, 38, 16, 159, 108, 47, 103, 60, 130, 270, 59, 240, 143, 20, 154, 78, 91, 32, 129, 106, 14, 165, 215, 273, 235, 40, 243, 188, 123, 299, 72, 64, 217, 24, 210, 279, 120, 42, 112, 226, 17, 297, 8, 127, 206, 149, 162, 133, 116, 22, 23, 268, 5, 282, 58, 118, 163, 146, 122, 295, 89, 44, 151, 245, 256, 186, 4, 153, 272, 248, 15, 39, 265, 225, 27, 30, 132, 55, 249, 94, 137, 283, 174, 98, 147, 36, 285, 253, 97, 298, 180, 191, 289, 48, 169, 236, 12, 257, 124, 70, 7, 115, 211, 194, 67, 138, 73, 201, 168, 157, 126, 203, 3, 239, 178, 74, 294, 53, 45, 288, 291, 160, 184, 128, 85, 286, 251, 109, 31, 114, 237, 204, 83, 202, 171, 216, 71, 88, 193, 259, 181, 93, 80, 280, 287, 35, 199, 113, 63, 152, 117, 189, 61, 284, 136, 84, 207, 92, 28, 99, 135, 107, 111, 281, 57, 51, 227, 200, 172, 195, 10, 56, 173, 222, 46, 134, 258, 25, 275, 144, 139, 185, 221, 296, 177, 155, 164, 50, 6, 87 } } } } }, 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 { "17", "1 -0.36", "11 -0.14", "12 0.08", "15 0.08", "16 -0.15", "17 -0.14", "18 0.14", "19 -0.15", "2 -0.68", "3 -0.53", "43 0.15", "44 0.15", "45 0.4", "5 0.14", "56 0.45", "6 0.28", "9 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 { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 27 hydrophobe", "1 3 donor", "3 18 20 23 hydrophobe", "3 18 21 22 hydrophobe", "3 24 25 26 hydrophobe", "3 6 13 14 hydrophobe", "6 1 4 5 6 11 12 rings", "6 11 12 15 16 17 19 rings", "6 4 5 7 8 9 10 rings" } } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }