PC-Compounds ::= { { id { id cid 25246105 }, 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 }, element { p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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 }, charge { { aid 13, value -1 }, { aid 14, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 11, 13, 14, 15, 16, 19, 16, 23, 19, 25, 17, 42, 18, 43, 20, 44, 21, 45, 22, 46, 24, 47, 26, 27, 48, 17, 28, 18, 29, 20, 30, 21, 31, 23, 32, 22, 33, 24, 34, 26, 35, 25, 36, 27, 37, 38, 39, 40, 41 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 2, top 3, bottom 17, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 5, top 16, bottom 18, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 6, top 20, bottom 17, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 4, bottom 21, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 7, top 18, bottom 23, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 8, top 19, bottom 22, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 9, top 24, bottom 21, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 3, top 20, bottom 26, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 10, top 22, bottom 25, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 4, top 24, bottom 27, below 37, parity clockwise, 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 }, conformers { { x { { -40578, 10, -4 }, { 8988, 10, -4 }, { -11164, 10, -4 }, { 17343, 10, -4 }, { 117, 10, -2 }, { -13987, 10, -4 }, { -31098, 10, -4 }, { 13094, 10, -4 }, { 4086, 10, -3 }, { 52551, 10, -4 }, { -28873, 10, -4 }, { 27021, 10, -4 }, { -32827, 10, -4 }, { -46768, 10, -4 }, { -50019, 10, -4 }, { 1372, 10, -4 }, { -718, 10, -4 }, { -10504, 10, -4 }, { 11081, 10, -4 }, { -23309, 10, -4 }, { 18902, 10, -4 }, { 33582, 10, -4 }, { -20129, 10, -4 }, { 39624, 10, -4 }, { 30753, 10, -4 }, { -32656, 10, -4 }, { 35761, 10, -4 }, { 7031, 10, -4 }, { -47, 10, -2 }, { -5848, 10, -4 }, { 1283, 10, -4 }, { -29208, 10, -4 }, { 18389, 10, -4 }, { 34722, 10, -4 }, { -15526, 10, -4 }, { 40992, 10, -4 }, { 30556, 10, -4 }, { -37378, 10, -4 }, { -39866, 10, -4 }, { 35663, 10, -4 }, { 45877, 10, -4 }, { 17739, 10, -4 }, { -18049, 10, -4 }, { -26105, 10, -4 }, { 3759, 10, -4 }, { 39927, 10, -4 }, { 51423, 10, -4 }, { 30368, 10, -4 } }, y { { -25428, 10, -4 }, { 763, 10, -3 }, { 4996, 10, -4 }, { -10972, 10, -4 }, { 33689, 10, -4 }, { 45239, 10, -4 }, { 26525, 10, -4 }, { -616, 10, -3 }, { -13965, 10, -4 }, { -5007, 10, -4 }, { -13921, 10, -4 }, { -651, 10, -3 }, { -38564, 10, -4 }, { -22302, 10, -4 }, { -23434, 10, -4 }, { 11797, 10, -4 }, { 26943, 10, -4 }, { 31587, 10, -4 }, { -6479, 10, -4 }, { 23224, 10, -4 }, { -11309, 10, -4 }, { -7145, 10, -4 }, { 821, 10, -3 }, { -10953, 10, -4 }, { -6184, 10, -4 }, { -28, 10, -3 }, { -11228, 10, -4 }, { 9233, 10, -4 }, { 29801, 10, -4 }, { 31307, 10, -4 }, { -11364, 10, -4 }, { 25939, 10, -4 }, { -22259, 10, -4 }, { 3568, 10, -4 }, { 5174, 10, -4 }, { -21824, 10, -4 }, { 4786, 10, -4 }, { 2077, 10, -4 }, { 1436, 10, -4 }, { -22173, 10, -4 }, { -763, 10, -3 }, { 30482, 10, -4 }, { 45814, 10, -4 }, { 23826, 10, -4 }, { -8882, 10, -4 }, { -23531, 10, -4 }, { 4652, 10, -4 }, { -9854, 10, -4 } }, z { { -1954, 10, -4 }, { 3671, 10, -4 }, { -8536, 10, -4 }, { -8422, 10, -4 }, { -6382, 10, -4 }, { 279, 10, -4 }, { 1378, 10, -3 }, { 27765, 10, -4 }, { 25389, 10, -4 }, { 724, 10, -4 }, { 55, 10, -4 }, { -33556, 10, -4 }, { -1548, 10, -4 }, { -15547, 10, -4 }, { 9866, 10, -4 }, { -7647, 10, -4 }, { -8066, 10, -4 }, { 2702, 10, -4 }, { 3612, 10, -4 }, { 2304, 10, -4 }, { 15837, 10, -4 }, { 15148, 10, -4 }, { 2161, 10, -4 }, { 1617, 10, -4 }, { -9962, 10, -4 }, { 179, 10, -4 }, { -23469, 10, -4 }, { -16675, 10, -4 }, { -17887, 10, -4 }, { 12623, 10, -4 }, { 4115, 10, -4 }, { -6534, 10, -4 }, { 16397, 10, -4 }, { 17167, 10, -4 }, { 11655, 10, -4 }, { 1122, 10, -4 }, { -10375, 10, -4 }, { -9416, 10, -4 }, { 823, 10, -3 }, { -23818, 10, -4 }, { -25577, 10, -4 }, { -13296, 10, -4 }, { -8537, 10, -4 }, { 21675, 10, -4 }, { 27891, 10, -4 }, { 23914, 10, -4 }, { 795, 10, -4 }, { -42051, 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 "0181399900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 775822, 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 { 116897, 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 { "10369192 42 17202471373099087528", "11265709 11 18410007771676993243", "11370993 144 16701752544595054923", "12363563 72 18338229466251075583", "12553582 1 18409738378375285955", "12596599 1 18342466906359253537", "12788726 201 18261689120151186659", "13009979 54 17895465917649708186", "13911987 19 15215878131308243470", "14178342 30 18267580221658521435", "14787075 74 18041281088467658140", "17349148 13 16950850206955677210", "1813 80 18270970140967201407", "20511986 3 17314502634944198173", "20567600 347 16893695741270849979", "20600515 1 18340759347827585421", "21421861 104 18264782137118787273", "21452121 199 18338790247119314481", "23557571 272 18129660773458321420", "23598288 3 17679862613496412361", "3052486 1 18409172082135867583", "602551 16 18341895130496075482", "613672 6 18341888641054147479" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47733, 10, -2 }, { 889, 10, -2 }, { 437, 10, -2 }, { 213, 10, -2 }, { 28, 10, -2 }, { 315, 10, -2 }, { 3, 10, -1 }, { -839, 10, -2 }, { -13, 10, -2 }, { 629, 10, -2 }, { 15, 10, -2 }, { -291, 10, -2 }, { -103, 10, -2 }, { -103, 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 { 963407, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2787, 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, 111, 51, 72, 103, 116, 74, 36, 120, 100, 50, 77, 58, 60, 137, 117, 86, 21, 68, 107, 82, 46, 92, 23, 113, 11, 114, 146, 2, 121, 94, 93, 19, 148, 10, 112, 138, 136, 97, 143, 139, 7, 135, 125, 17, 55, 75, 142, 42, 118, 38, 71, 85, 69, 90, 4, 61, 119, 104, 145, 87, 133, 66, 53, 84, 126, 40, 65, 5, 131, 15, 127, 57, 122, 106, 109, 44, 34, 79, 6, 73, 150, 76, 33, 30, 129, 81, 108, 28, 95, 80, 132, 98, 140, 147, 83, 22, 141, 91, 47, 14, 134, 89, 130, 63, 110, 32, 78, 43, 49, 70, 105, 24, 59, 16, 144, 67, 149, 8, 101, 99, 64, 35, 13, 39, 102, 18, 25, 3, 124, 128, 62, 96, 56, 26, 88, 115, 27, 29, 52, 12, 45, 54, 31, 41, 37, 20, 123, 9, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 1.37", "10 -0.68", "11 -0.55", "12 -0.68", "13 -1.03", "14 -1.03", "15 -1.03", "16 0.56", "17 0.28", "18 0.28", "19 0.56", "2 -0.56", "20 0.28", "21 0.28", "22 0.28", "23 0.28", "24 0.28", "25 0.28", "26 0.28", "27 0.28", "3 -0.56", "4 -0.56", "42 0.4", "43 0.4", "44 0.4", "45 0.4", "46 0.4", "47 0.4", "48 0.4", "5 -0.68", "6 -0.68", "7 -0.68", "8 -0.68", "9 -0.68" } }, { 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 { 84, 10, -1 } }, { 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 { "23", "1 10 acceptor", "1 10 donor", "1 12 acceptor", "1 12 donor", "1 13 acceptor", "1 14 acceptor", "1 15 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "4 1 13 14 15 anion", "6 3 16 17 18 20 23 rings", "6 4 19 21 22 24 25 rings" } } }, count { heavy-atom 27, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }