PC-Compounds ::= { { id { id cid 4004 }, 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 }, element { s, s, p, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 10, 10, 10, 11, 11, 11, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 3, 10, 3, 6, 7, 12, 14, 13, 15, 18, 19, 12, 13, 11, 12, 20, 13, 21, 22, 16, 23, 24, 17, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, order { single, single, double, single, single, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 10, above 1, top 11, bottom 12, below 20, 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 }, conformers { { x { { -2651, 10, -4 }, { -30534, 10, -4 }, { -22022, 10, -4 }, { -12024, 10, -4 }, { 40391, 10, -4 }, { -31454, 10, -4 }, { -21379, 10, -4 }, { -8189, 10, -4 }, { 26048, 10, -4 }, { 3207, 10, -4 }, { 1741, 10, -3 }, { -6254, 10, -4 }, { 2812, 10, -3 }, { -21005, 10, -4 }, { 51603, 10, -4 }, { -26495, 10, -4 }, { 64358, 10, -4 }, { -35092, 10, -4 }, { -14039, 10, -4 }, { 3052, 10, -4 }, { 18577, 10, -4 }, { 19384, 10, -4 }, { -15627, 10, -4 }, { -2923, 10, -3 }, { 51118, 10, -4 }, { 51381, 10, -4 }, { -33418, 10, -4 }, { -18369, 10, -4 }, { -3174, 10, -3 }, { 73151, 10, -4 }, { 64641, 10, -4 }, { 64901, 10, -4 }, { -37979, 10, -4 }, { -43629, 10, -4 }, { -26742, 10, -4 }, { -1151, 10, -3 }, { -4803, 10, -4 }, { -20188, 10, -4 } }, y { { -13531, 10, -4 }, { -34034, 10, -4 }, { -16567, 10, -4 }, { 1814, 10, -3 }, { 2019, 10, -4 }, { -4268, 10, -4 }, { -12385, 10, -4 }, { 17614, 10, -4 }, { -11382, 10, -4 }, { 2019, 10, -4 }, { 5446, 10, -4 }, { 13305, 10, -4 }, { -2513, 10, -4 }, { 29138, 10, -4 }, { -4396, 10, -4 }, { 33273, 10, -4 }, { 1715, 10, -4 }, { -3317, 10, -4 }, { -20278, 10, -4 }, { 62, 10, -3 }, { 4042, 10, -4 }, { 16022, 10, -4 }, { 37536, 10, -4 }, { 26106, 10, -4 }, { -2966, 10, -4 }, { -15112, 10, -4 }, { 41677, 10, -4 }, { 36166, 10, -4 }, { 24913, 10, -4 }, { -2968, 10, -4 }, { 1247, 10, -3 }, { 524, 10, -4 }, { 701, 10, -3 }, { -984, 10, -3 }, { -6045, 10, -4 }, { -14079, 10, -4 }, { -24017, 10, -4 }, { -28665, 10, -4 } }, z { { -9465, 10, -4 }, { -408, 10, -3 }, { -1353, 10, -4 }, { 5875, 10, -4 }, { -3236, 10, -4 }, { -6564, 10, -4 }, { 14444, 10, -4 }, { -16841, 10, -4 }, { 8878, 10, -4 }, { -1888, 10, -4 }, { -6453, 10, -4 }, { -5549, 10, -4 }, { 711, 10, -4 }, { 4079, 10, -4 }, { 2926, 10, -4 }, { 17568, 10, -4 }, { -2472, 10, -4 }, { -20237, 10, -4 }, { 23656, 10, -4 }, { 8978, 10, -4 }, { -17266, 10, -4 }, { -4251, 10, -4 }, { -46, 10, -3 }, { -2492, 10, -4 }, { 13778, 10, -4 }, { 653, 10, -4 }, { 16565, 10, -4 }, { 24314, 10, -4 }, { 22312, 10, -4 }, { 2037, 10, -4 }, { -435, 10, -4 }, { -13344, 10, -4 }, { -2235, 10, -3 }, { -22229, 10, -4 }, { -26734, 10, -4 }, { 32295, 10, -4 }, { 19173, 10, -4 }, { 27008, 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 "00000FA400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 163375, 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 { 10149, 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 { "10366900 7 18412254056663175290", "11315181 36 18408037421434263668", "12788726 201 18200298945160683451", "17844677 252 18202569484623738268", "200 152 17822004354800504110", "20871999 31 17531793757901375519", "21041028 32 18192450768647954051", "2306618 200 17275105033044540043", "23402539 116 18342729715798193749", "23526113 38 17828474001266094745", "23557571 272 18411419552670075918", "23558518 356 18336838476467290030", "23559900 14 18264192764294549388", "394222 165 17100842168744187217", "59755656 520 18197779890717179332", "81228 2 18334298651767046821" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36734, 10, -2 }, { 903, 10, -2 }, { 351, 10, -2 }, { 171, 10, -2 }, { 2001, 10, -2 }, { 174, 10, -2 }, { 51, 10, -2 }, { -212, 10, -2 }, { -68, 10, -2 }, { -582, 10, -2 }, { 134, 10, -2 }, { -181, 10, -2 }, { -12, 10, -2 }, { -82, 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 { 657241, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2399, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 131, 81, 156, 137, 88, 58, 127, 55, 22, 145, 130, 94, 95, 105, 14, 41, 113, 13, 136, 29, 87, 150, 16, 65, 86, 8, 120, 77, 45, 23, 107, 25, 109, 30, 24, 97, 144, 44, 38, 84, 122, 140, 33, 142, 57, 27, 151, 68, 98, 118, 20, 123, 69, 32, 64, 48, 146, 158, 80, 79, 21, 161, 70, 19, 112, 147, 155, 75, 117, 125, 11, 73, 163, 42, 116, 106, 37, 63, 134, 148, 89, 9, 139, 133, 72, 159, 128, 51, 102, 54, 18, 100, 165, 46, 2, 167, 96, 31, 59, 61, 114, 49, 10, 149, 56, 17, 78, 115, 28, 157, 90, 40, 143, 67, 74, 119, 92, 6, 76, 110, 7, 66, 93, 154, 126, 129, 164, 141, 12, 111, 152, 121, 138, 71, 132, 99, 103, 62, 4, 3, 15, 82, 104, 153, 162, 91, 101, 135, 34, 124, 39, 108, 53, 35, 160, 166, 43, 47, 52, 60, 36, 83, 5, 26, 85, 168, 50 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.48", "10 0.29", "11 0.06", "12 0.66", "13 0.66", "14 0.28", "15 0.28", "18 0.28", "19 0.28", "2 -0.68", "3 1.47", "4 -0.43", "5 -0.43", "6 -0.55", "7 -0.55", "8 -0.57", "9 -0.57" } }, { 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 { 11, 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 { "2", "1 8 acceptor", "1 9 acceptor" } } }, count { heavy-atom 19, 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 } } }