PC-Compounds ::= { { id { id cid 70270768 }, 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 }, element { o, o, o, o, 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, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20 }, aid2 { 5, 9, 6, 10, 21, 45, 21, 7, 11, 22, 8, 12, 23, 17, 24, 25, 18, 26, 27, 13, 15, 13, 16, 28, 29, 30, 31, 32, 33, 34, 15, 16, 19, 35, 36, 37, 38, 39, 40, 41, 42, 20, 43, 21, 44 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 11, below 22, parity any, type tetrahedral }, tetrahedral { center 6, above 2, top 8, bottom 12, below 23, parity any, type tetrahedral }, planar { left 19, ltop 14, lbottom 43, right 20, rtop 44, rbottom 21, parity opposite, type planar } }, 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 }, conformers { { x { { -3144, 10, -4 }, { -27207, 10, -4 }, { 55635, 10, -4 }, { 45859, 10, -4 }, { 2852, 10, -4 }, { -36399, 10, -4 }, { 8884, 10, -4 }, { -50679, 10, -4 }, { -3211, 10, -4 }, { -15392, 10, -4 }, { -7755, 10, -4 }, { -33492, 10, -4 }, { -15319, 10, -4 }, { 8751, 10, -4 }, { 8824, 10, -4 }, { -3357, 10, -4 }, { 19249, 10, -4 }, { -53713, 10, -4 }, { 21295, 10, -4 }, { 3312, 10, -3 }, { 45199, 10, -4 }, { 10933, 10, -4 }, { -35449, 10, -4 }, { 966, 10, -4 }, { 13499, 10, -4 }, { -52162, 10, -4 }, { -57859, 10, -4 }, { -16236, 10, -4 }, { -11754, 10, -4 }, { -3666, 10, -4 }, { -33969, 10, -4 }, { -23393, 10, -4 }, { -40608, 10, -4 }, { -24621, 10, -4 }, { 18117, 10, -4 }, { -3554, 10, -4 }, { 14804, 10, -4 }, { 23602, 10, -4 }, { 27363, 10, -4 }, { -473, 10, -2 }, { -64111, 10, -4 }, { -52277, 10, -4 }, { 20782, 10, -4 }, { 34258, 10, -4 }, { 63949, 10, -4 } }, y { { -25328, 10, -4 }, { 15973, 10, -4 }, { 12684, 10, -4 }, { 3176, 10, -3 }, { -31983, 10, -4 }, { 13413, 10, -4 }, { -45213, 10, -4 }, { 15161, 10, -4 }, { -11642, 10, -4 }, { 9222, 10, -4 }, { -34289, 10, -4 }, { 2302, 10, -3 }, { -4722, 10, -4 }, { 9325, 10, -4 }, { -4619, 10, -4 }, { 16246, 10, -4 }, { -43207, 10, -4 }, { 5933, 10, -4 }, { 16657, 10, -4 }, { 11557, 10, -4 }, { 20048, 10, -4 }, { -26036, 10, -4 }, { 3164, 10, -4 }, { -51683, 10, -4 }, { -50474, 10, -4 }, { 25497, 10, -4 }, { 13269, 10, -4 }, { -39921, 10, -4 }, { -24767, 10, -4 }, { -39778, 10, -4 }, { 33426, 10, -4 }, { 21453, 10, -4 }, { 21687, 10, -4 }, { -10307, 10, -4 }, { -10241, 10, -4 }, { 2712, 10, -3 }, { -38755, 10, -4 }, { -52834, 10, -4 }, { -36706, 10, -4 }, { 8122, 10, -4 }, { 7196, 10, -4 }, { -4551, 10, -4 }, { 2708, 10, -3 }, { 1333, 10, -4 }, { 17883, 10, -4 } }, z { { 4716, 10, -4 }, { 4569, 10, -4 }, { -5974, 10, -4 }, { 1835, 10, -4 }, { -6364, 10, -4 }, { -6041, 10, -4 }, { -1599, 10, -4 }, { -832, 10, -4 }, { 436, 10, -3 }, { 4289, 10, -4 }, { -17044, 10, -4 }, { -17492, 10, -4 }, { 4634, 10, -4 }, { 3396, 10, -4 }, { 3741, 10, -4 }, { 3669, 10, -4 }, { 9378, 10, -4 }, { 10898, 10, -4 }, { 273, 10, -3 }, { -1372, 10, -4 }, { -1496, 10, -4 }, { -10808, 10, -4 }, { -9844, 10, -4 }, { 2374, 10, -4 }, { -10036, 10, -4 }, { 2531, 10, -4 }, { -8894, 10, -4 }, { -12993, 10, -4 }, { -20691, 10, -4 }, { -25584, 10, -4 }, { -14095, 10, -4 }, { -21429, 10, -4 }, { -25699, 10, -4 }, { 5302, 10, -4 }, { 3964, 10, -4 }, { 3385, 10, -4 }, { 18333, 10, -4 }, { 12241, 10, -4 }, { 5953, 10, -4 }, { 19492, 10, -4 }, { 14081, 10, -4 }, { 8099, 10, -4 }, { 5814, 10, -4 }, { -4795, 10, -4 }, { -6254, 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 "04303F3000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 603501, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40653, 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 { "10411042 1 17473544651218790411", "107951 10 18339932618447309958", "11488393 25 18191594051294717227", "12553582 1 17405720172969057911", "12788726 201 17907843352003386650", "13257819 37 18263102035484205326", "13540713 4 17824547371051773309", "138480 1 17906171746394332258", "13911987 19 18410007758513478173", "14508225 48 17476067403096023188", "14790565 3 18339646745096968657", "15042514 8 17832997413298663506", "15463212 79 18265600151741127796", "15502722 9 18266741281886682621", "15664445 248 17411356325012000439", "15927050 60 18413110584595583958", "167882 2 18264204712613771054", "17539 30 17766834301207635654", "1813 80 17338153005883117959", "18785283 64 18263362495091243946", "18915476 22 18338249154496776843", "19427546 20 17832996314530996628", "20602899 9 18059863886626790816", "20645477 56 18336267963198104600", "20693207 138 17753345175495124167", "21524375 3 18333733550061715457", "23114952 82 17974559209310678557", "23366157 5 18045792177837381009", "23558518 356 17612868614624458040", "23559900 14 17975406924148420107", "23598288 3 17681291171427441472", "3298306 158 18409172073983568614", "3759504 43 18336265750978061120", "458136 41 18412263900622793945", "46194498 28 17757805876810269549", "474229 33 18336267941991773905", "532947 4 18268154158813512694", "5385378 56 18338805502711301001", "53917941 68 18196071442889540692", "559249 180 18335697274361741464", "59755656 520 18411981403412354916", "621550 34 18334582296303947069", "6669772 16 18342181046727505014", "81228 2 17619332647583194587" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40869, 10, -2 }, { 912, 10, -2 }, { 561, 10, -2 }, { 113, 10, -2 }, { 274, 10, -2 }, { 789, 10, -2 }, { -39, 10, -2 }, { -1077, 10, -2 }, { -18, 10, -2 }, { -63, 10, -1 }, { -82, 10, -2 }, { 83, 10, -2 }, { 37, 10, -2 }, { -9, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 823682, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2422, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 27, 105, 207, 140, 121, 40, 161, 221, 204, 139, 239, 99, 229, 198, 195, 175, 86, 218, 55, 165, 111, 228, 245, 136, 227, 232, 12, 50, 81, 133, 191, 102, 208, 112, 194, 144, 84, 212, 24, 141, 143, 202, 85, 146, 182, 162, 178, 110, 166, 147, 97, 93, 48, 180, 217, 190, 13, 94, 185, 235, 80, 172, 155, 145, 237, 130, 106, 192, 153, 197, 135, 52, 124, 244, 53, 223, 151, 103, 15, 114, 179, 152, 163, 216, 170, 37, 220, 116, 158, 95, 134, 173, 96, 69, 181, 58, 88, 238, 157, 74, 241, 28, 76, 46, 183, 169, 25, 189, 222, 78, 249, 184, 118, 230, 203, 68, 51, 57, 42, 138, 34, 196, 131, 66, 132, 30, 91, 167, 65, 226, 31, 100, 87, 233, 26, 79, 201, 41, 164, 215, 168, 62, 160, 187, 59, 119, 77, 54, 32, 225, 38, 83, 92, 156, 117, 23, 247, 101, 150, 128, 20, 49, 200, 177, 39, 36, 224, 72, 171, 250, 159, 193, 205, 98, 3, 89, 142, 19, 107, 242, 188, 109, 45, 44, 219, 33, 104, 6, 108, 10, 234, 14, 149, 120, 246, 113, 148, 35, 22, 16, 236, 243, 115, 214, 123, 63, 137, 47, 125, 56, 82, 61, 1, 90, 126, 73, 4, 154, 213, 206, 21, 70, 211, 75, 176, 29, 17, 11, 43, 231, 186, 174, 209, 64, 67, 7, 210, 199, 8, 18, 71, 122, 127, 248, 240, 9, 60, 5, 129 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.36", "10 0.08", "13 -0.15", "14 0.03", "15 -0.15", "16 -0.15", "19 -0.18", "2 -0.36", "20 -0.14", "21 0.71", "3 -0.65", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "43 0.15", "44 0.15", "45 0.5", "5 0.28", "6 0.28", "9 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 1 acceptor", "1 17 hydrophobe", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 21 anion", "6 9 10 13 14 15 16 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }