PC-Compounds ::= { { id { id cid 68281257 }, 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 }, element { o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 10, 16, 15, 18, 57, 26, 11, 13, 15, 12, 22, 23, 20, 26, 56, 30, 31, 10, 11, 14, 32, 12, 33, 34, 35, 36, 37, 18, 19, 38, 39, 40, 41, 17, 17, 20, 21, 42, 43, 44, 45, 46, 24, 25, 47, 48, 49, 50, 51, 52, 53, 25, 54, 55, 27, 28, 29, 30, 58, 31, 59, 60, 61 }, order { single, single, double, single, single, double, 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, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 14, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 12, bottom 9, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 5, top 18, bottom 19, below 38, 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 }, conformers { { x { { -6109, 10, -4 }, { -37199, 10, -4 }, { -55355, 10, -4 }, { 34487, 10, -4 }, { -33893, 10, -4 }, { -2774, 10, -4 }, { 19128, 10, -4 }, { 6292, 10, -3 }, { -17046, 10, -4 }, { -3579, 10, -4 }, { -26439, 10, -4 }, { 5242, 10, -4 }, { -46423, 10, -4 }, { -14841, 10, -4 }, { -30208, 10, -4 }, { -5252, 10, -4 }, { -16914, 10, -4 }, { -46157, 10, -4 }, { -58138, 10, -4 }, { 7252, 10, -4 }, { -16092, 10, -4 }, { -6065, 10, -4 }, { 4217, 10, -4 }, { 8047, 10, -4 }, { -3597, 10, -4 }, { 31639, 10, -4 }, { 42507, 10, -4 }, { 53239, 10, -4 }, { 41971, 10, -4 }, { 63097, 10, -4 }, { 52334, 10, -4 }, { -22461, 10, -4 }, { 1968, 10, -4 }, { -20761, 10, -4 }, { -33855, 10, -4 }, { 13329, 10, -4 }, { 10123, 10, -4 }, { -47702, 10, -4 }, { -9573, 10, -4 }, { -24419, 10, -4 }, { -9039, 10, -4 }, { -36256, 10, -4 }, { -48807, 10, -4 }, { -57672, 10, -4 }, { -67587, 10, -4 }, { -5874, 10, -3 }, { -25056, 10, -4 }, { -12878, 10, -4 }, { 2856, 10, -4 }, { -11399, 10, -4 }, { 6188, 10, -4 }, { -1983, 10, -4 }, { 13752, 10, -4 }, { 175, 10, -2 }, { -2931, 10, -4 }, { 17933, 10, -4 }, { -54827, 10, -4 }, { 54017, 10, -4 }, { 34018, 10, -4 }, { 7167, 10, -3 }, { 52423, 10, -4 } }, y { { 1896, 10, -4 }, { -17586, 10, -4 }, { 21995, 10, -4 }, { -23742, 10, -4 }, { -2788, 10, -4 }, { 31711, 10, -4 }, { -10516, 10, -4 }, { 14291, 10, -4 }, { 13245, 10, -4 }, { 8934, 10, -4 }, { 1187, 10, -4 }, { 20851, 10, -4 }, { 428, 10, -3 }, { 20548, 10, -4 }, { -13168, 10, -4 }, { -11658, 10, -4 }, { -19345, 10, -4 }, { 11135, 10, -4 }, { -5399, 10, -4 }, { -1783, 10, -3 }, { -33257, 10, -4 }, { 29254, 10, -4 }, { 44517, 10, -4 }, { -31696, 10, -4 }, { -39388, 10, -4 }, { -13759, 10, -4 }, { -4033, 10, -4 }, { -2771, 10, -4 }, { 3856, 10, -4 }, { 6453, 10, -4 }, { 12783, 10, -4 }, { 20038, 10, -4 }, { 2723, 10, -4 }, { -7367, 10, -4 }, { 3449, 10, -4 }, { 1814, 10, -3 }, { 24168, 10, -4 }, { 11945, 10, -4 }, { 14152, 10, -4 }, { 23423, 10, -4 }, { 29729, 10, -4 }, { 1531, 10, -3 }, { 4364, 10, -4 }, { -11104, 10, -4 }, { 155, 10, -4 }, { -12547, 10, -4 }, { -394, 10, -2 }, { 20815, 10, -4 }, { 27561, 10, -4 }, { 37873, 10, -4 }, { 46736, 10, -4 }, { 52722, 10, -4 }, { 446, 10, -2 }, { -37013, 10, -4 }, { -50201, 10, -4 }, { -113, 10, -3 }, { 26176, 10, -4 }, { -8692, 10, -4 }, { 3151, 10, -4 }, { 7833, 10, -4 }, { 19121, 10, -4 } }, z { { -446, 10, -3 }, { -13268, 10, -4 }, { -1157, 10, -3 }, { 913, 10, -3 }, { 4491, 10, -4 }, { -1286, 10, -4 }, { -2779, 10, -4 }, { -5651, 10, -4 }, { 14198, 10, -4 }, { 7838, 10, -4 }, { 16559, 10, -4 }, { 4108, 10, -4 }, { 2079, 10, -4 }, { 27498, 10, -4 }, { -4149, 10, -4 }, { -2721, 10, -4 }, { -2497, 10, -4 }, { -11565, 10, -4 }, { 3133, 10, -4 }, { -1922, 10, -4 }, { -1403, 10, -4 }, { -15355, 10, -4 }, { 9, 10, -3 }, { -654, 10, -4 }, { -384, 10, -4 }, { 2601, 10, -4 }, { -272, 10, -4 }, { 8479, 10, -4 }, { -11711, 10, -4 }, { 5364, 10, -4 }, { -13923, 10, -4 }, { 7513, 10, -4 }, { 15021, 10, -4 }, { 2039, 10, -3 }, { 24322, 10, -4 }, { -2756, 10, -4 }, { 1337, 10, -3 }, { 9827, 10, -4 }, { 34663, 10, -4 }, { 31974, 10, -4 }, { 26241, 10, -4 }, { -13651, 10, -4 }, { -19746, 10, -4 }, { 12477, 10, -4 }, { 3146, 10, -4 }, { -5115, 10, -4 }, { -133, 10, -3 }, { -16614, 10, -4 }, { -21495, 10, -4 }, { -19542, 10, -4 }, { 10638, 10, -4 }, { -3693, 10, -4 }, { -5315, 10, -4 }, { -368, 10, -4 }, { 43, 10, -3 }, { -6419, 10, -4 }, { -20333, 10, -4 }, { 17535, 10, -4 }, { -19045, 10, -4 }, { 11871, 10, -4 }, { -2273, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0411E3A900000001" }, { 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 { 1167826, 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 { 50748, 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 18413112766712614182", "10670039 82 18339097995138702636", "10675989 125 17613712623179612765", "10871710 139 18341622481444887185", "10906281 52 18200328691750988055", "1100329 8 18268435813529717498", "11607047 403 12708669003642074002", "12422481 6 17313386665006461013", "12788726 201 17988648462677002090", "13911987 19 18409732846145705205", "14020679 6 17968381272364414083", "14068700 675 18131066090983974641", "14117953 113 18337670802764329796", "14394314 77 18410857685312449344", "14787075 74 17917710171491974123", "14790565 3 18410859828157855365", "14840074 17 18261970603860204704", "15439362 3 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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 { 1257544, 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 { 329, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 5, 6, 8, 4, 3, 7, 2 } } } } }, 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 { "37", "1 -0.36", "10 0.28", "11 0.3", "12 0.27", "13 0.3", "15 0.54", "16 0.08", "17 0.09", "18 0.28", "2 -0.57", "20 0.12", "21 -0.15", "22 0.27", "23 0.27", "24 -0.15", "25 -0.15", "26 0.54", "27 0.09", "28 -0.15", "29 -0.15", "3 -0.68", "30 0.16", "31 0.16", "4 -0.57", "47 0.15", "5 -0.66", "54 0.15", "55 0.15", "56 0.37", "57 0.4", "58 0.15", "59 0.15", "6 -0.81", "60 0.15", "61 0.15", "7 -0.55", "8 -0.62" } }, { 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 { 8, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 cation", "1 7 donor", "1 8 acceptor", "6 16 17 20 21 24 25 rings", "6 8 27 28 29 30 31 rings" } } }, count { heavy-atom 31, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }