PC-Compounds ::= { { id { id cid 65276835 }, 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 }, element { s, f, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 10, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17 }, aid2 { 4, 11, 18, 9, 11, 9, 10, 11, 25, 7, 8, 9, 19, 8, 20, 21, 22, 23, 12, 13, 24, 14, 15, 26, 27, 28, 16, 29, 17, 30, 18, 31, 18, 32 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 12, bottom 13, below 24, 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 }, conformers { { x { { 24577, 10, -4 }, { -41133, 10, -4 }, { 16276, 10, -4 }, { 34902, 10, -4 }, { 101, 10, -3 }, { 35524, 10, -4 }, { 39878, 10, -4 }, { 28098, 10, -4 }, { 28741, 10, -4 }, { -9337, 10, -4 }, { 12753, 10, -4 }, { -17773, 10, -4 }, { -17311, 10, -4 }, { -23179, 10, -4 }, { -20259, 10, -4 }, { -31068, 10, -4 }, { -28147, 10, -4 }, { -33552, 10, -4 }, { 4179, 10, -3 }, { 49045, 10, -4 }, { 37912, 10, -4 }, { 18274, 10, -4 }, { 29354, 10, -4 }, { -4376, 10, -4 }, { -804, 10, -4 }, { -22472, 10, -4 }, { -24885, 10, -4 }, { -10693, 10, -4 }, { -21336, 10, -4 }, { -16368, 10, -4 }, { -35282, 10, -4 }, { -30121, 10, -4 } }, y { { 17809, 10, -4 }, { -25188, 10, -4 }, { 3808, 10, -4 }, { 5622, 10, -4 }, { 21109, 10, -4 }, { -12309, 10, -4 }, { -2407, 10, -3 }, { -25311, 10, -4 }, { -439, 10, -4 }, { 18249, 10, -4 }, { 13948, 10, -4 }, { 6723, 10, -4 }, { 3112, 10, -3 }, { -1893, 10, -4 }, { 4559, 10, -4 }, { -12675, 10, -4 }, { -6223, 10, -4 }, { -14839, 10, -4 }, { -9575, 10, -4 }, { -29096, 10, -4 }, { -24099, 10, -4 }, { -26109, 10, -4 }, { -31173, 10, -4 }, { 15696, 10, -4 }, { 28565, 10, -4 }, { 34506, 10, -4 }, { 29536, 10, -4 }, { 3921, 10, -3 }, { -312, 10, -4 }, { 11184, 10, -4 }, { -19384, 10, -4 }, { -789, 10, -3 } }, z { { -14638, 10, -4 }, { -8202, 10, -4 }, { 4782, 10, -4 }, { -9645, 10, -4 }, { -1888, 10, -4 }, { 7567, 10, -4 }, { -675, 10, -4 }, { 8538, 10, -4 }, { 503, 10, -4 }, { 796, 10, -3 }, { -2814, 10, -4 }, { 3669, 10, -4 }, { 10549, 10, -4 }, { 13214, 10, -4 }, { -9884, 10, -4 }, { 9207, 10, -4 }, { -13894, 10, -4 }, { -4349, 10, -4 }, { 15984, 10, -4 }, { 2165, 10, -4 }, { -11328, 10, -4 }, { 4042, 10, -4 }, { 17561, 10, -4 }, { 17427, 10, -4 }, { -8558, 10, -4 }, { 149, 10, -3 }, { 18303, 10, -4 }, { 13834, 10, -4 }, { 23807, 10, -4 }, { -17565, 10, -4 }, { 16634, 10, -4 }, { -24442, 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 "03E40BA300000001" }, { 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 { 33689, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 25604, 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 18268714917932751158", "10764073 3 17319889070095687249", "11137873 295 18113898243276000131", "11578080 2 18271226288142726201", "12403259 327 13109594279433532231", "12553582 1 18341339988603021427", "12633257 1 15482376647125537030", "12788726 201 18271824388535187753", "12824470 246 18200595920785122339", "13583140 156 16700304466569934930", "13911987 19 17610357304091287404", "14251764 38 10667243586134038590", "14787075 74 18057609974401982512", "15099037 8 18409169870406856800", "15342816 4 18129386075639050917", "15375462 189 18268723859954194417", "19141452 34 17978227154436169032", "20291156 8 18411699885169277942", "20361792 2 18059014028927370381", "20442098 301 18270123401028324858", "20645477 70 17968093187263995051", "21634736 98 18261399914639525154", "21731516 1 18272374195445285345", "22646028 28 18410009914486151530", "23500284 5 18412827979909923553", "235170 7 16951124113609564919", "23559900 14 18341033152235311968", "23598288 3 18201443532138318221", "23598291 2 18189632544215654372", "23728640 28 18054227627025108929", "27216 239 10447633730248884983", "463206 1 18194393614063466843", "5262128 65 18187650176184711434", "59682541 52 18050540102019474647", "603831 33 18339372949706490524", "6433294 58 17833544978901178983", "85463 6 17917416623251443838" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35206, 10, -2 }, { 768, 10, -2 }, { 323, 10, -2 }, { 135, 10, -2 }, { 254, 10, -2 }, { 11, 10, -2 }, { -17, 10, -2 }, { -591, 10, -2 }, { -72, 10, -2 }, { -4, 10, -2 }, { 32, 10, -2 }, { -52, 10, -2 }, { 18, 10, -2 }, { -188, 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 { 733798, 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 { 2042, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 29, 138, 155, 146, 40, 97, 158, 41, 87, 153, 147, 84, 28, 102, 159, 120, 136, 27, 4, 10, 127, 101, 116, 46, 57, 20, 89, 156, 131, 49, 113, 135, 104, 81, 59, 73, 98, 123, 148, 145, 152, 122, 47, 24, 108, 63, 60, 144, 141, 151, 55, 56, 139, 142, 75, 43, 92, 12, 39, 71, 53, 150, 115, 91, 25, 82, 95, 137, 36, 111, 118, 64, 69, 37, 109, 78, 99, 35, 48, 105, 66, 125, 86, 38, 76, 67, 110, 126, 114, 119, 96, 112, 65, 72, 31, 106, 17, 94, 121, 23, 34, 14, 61, 18, 19, 44, 154, 21, 9, 77, 124, 70, 30, 107, 128, 45, 3, 11, 6, 13, 160, 103, 80, 8, 2, 100, 117, 22, 133, 32, 157, 90, 7, 15, 149, 62, 5, 130, 68, 16, 79, 143, 88, 42, 83, 129, 132, 50, 93, 33, 134, 74, 140, 52, 51, 85, 58, 26, 54 } } } } }, 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 { "27", "1 0.18", "10 0.51", "11 0.46", "12 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.19", "19 0.1", "2 -0.19", "20 0.1", "21 0.1", "22 0.1", "23 0.1", "25 0.4", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "4 -0.51", "5 -0.85", "6 -0.01", "7 -0.2", "8 -0.2", "9 0.43" } }, { 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 { 46, 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 { "5", "1 5 donor", "3 3 4 9 cation", "3 3 5 11 cation", "5 1 3 4 9 11 rings", "6 12 14 15 16 17 18 rings" } } }, count { heavy-atom 18, 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 3 } } }