PC-Compounds ::= { { id { id cid 10951514 }, 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 }, element { p, p, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, 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, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 10, 12, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 34 }, aid2 { 6, 9, 10, 11, 8, 9, 12, 13, 22, 23, 20, 51, 21, 50, 25, 27, 53, 29, 55, 58, 23, 30, 31, 24, 28, 47, 31, 32, 30, 34, 33, 34, 33, 56, 57, 21, 22, 35, 23, 36, 25, 37, 38, 26, 29, 39, 40, 41, 27, 42, 43, 28, 44, 45, 46, 48, 49, 32, 52, 33, 54 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, double, single } }, stereo { tetrahedral { center 20, above 4, top 21, bottom 22, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 5, top 23, bottom 20, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 20, bottom 25, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 3, top 14, bottom 21, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 15, top 26, bottom 29, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 7, top 28, bottom 26, below 44, parity counterclockwise, 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 }, conformers { { x { { 28694, 10, -4 }, { 38112, 10, -4 }, { -1223, 10, -3 }, { -15828, 10, -4 }, { -28226, 10, -4 }, { 15244, 10, -4 }, { -11171, 10, -4 }, { 31233, 10, -4 }, { 27614, 10, -4 }, { 40498, 10, -4 }, { 30788, 10, -4 }, { 50443, 10, -4 }, { 41975, 10, -4 }, { -27914, 10, -4 }, { 978, 10, -3 }, { -4208, 10, -3 }, { -7248, 10, -4 }, { -11006, 10, -4 }, { -32635, 10, -4 }, { -8353, 10, -4 }, { -17846, 10, -4 }, { -2261, 10, -4 }, { -2314, 10, -3 }, { 15222, 10, -4 }, { 10372, 10, -4 }, { 3223, 10, -4 }, { -8429, 10, -4 }, { -3608, 10, -4 }, { 27149, 10, -4 }, { -20436, 10, -4 }, { -40842, 10, -4 }, { -29403, 10, -4 }, { -24255, 10, -4 }, { -3437, 10, -4 }, { -1103, 10, -4 }, { -12381, 10, -4 }, { -254, 10, -4 }, { -31456, 10, -4 }, { 18132, 10, -4 }, { 18037, 10, -4 }, { 8207, 10, -4 }, { 1855, 10, -4 }, { 431, 10, -3 }, { -17465, 10, -4 }, { -3152, 10, -4 }, { -10182, 10, -4 }, { 8873, 10, -4 }, { 24678, 10, -4 }, { 3555, 10, -3 }, { -24068, 10, -4 }, { -9502, 10, -4 }, { -48881, 10, -4 }, { -18476, 10, -4 }, { 7121, 10, -4 }, { 40042, 10, -4 }, { -28655, 10, -4 }, { -42524, 10, -4 }, { 56855, 10, -4 } }, y { { 1799, 10, -3 }, { -8802, 10, -4 }, { 26726, 10, -4 }, { 39858, 10, -4 }, { 15864, 10, -4 }, { 25464, 10, -4 }, { -40654, 10, -4 }, { -19493, 10, -4 }, { 3474, 10, -4 }, { 25216, 10, -4 }, { 17596, 10, -4 }, { -2676, 10, -4 }, { -1433, 10, -3 }, { 8936, 10, -4 }, { -19356, 10, -4 }, { -6098, 10, -4 }, { 1384, 10, -4 }, { -18164, 10, -4 }, { -28009, 10, -4 }, { 28321, 10, -4 }, { 16808, 10, -4 }, { 30777, 10, -4 }, { 20394, 10, -4 }, { -23834, 10, -4 }, { 2264, 10, -3 }, { -22322, 10, -4 }, { -26903, 10, -4 }, { -25214, 10, -4 }, { -15458, 10, -4 }, { 703, 10, -4 }, { 4444, 10, -4 }, { -8543, 10, -4 }, { -18242, 10, -4 }, { -8497, 10, -4 }, { 26225, 10, -4 }, { 7309, 10, -4 }, { 41392, 10, -4 }, { 27536, 10, -4 }, { -34405, 10, -4 }, { 2524, 10, -3 }, { 11961, 10, -4 }, { -11806, 10, -4 }, { -28261, 10, -4 }, { -21114, 10, -4 }, { -34741, 10, -4 }, { -18488, 10, -4 }, { -9187, 10, -4 }, { -4784, 10, -4 }, { -1694, 10, -3 }, { 14681, 10, -4 }, { 47149, 10, -4 }, { 9217, 10, -4 }, { -43231, 10, -4 }, { -8745, 10, -4 }, { 25348, 10, -4 }, { -34952, 10, -4 }, { -2809, 10, -3 }, { 3208, 10, -4 } }, z { { -1398, 10, -3 }, { -6285, 10, -4 }, { -3211, 10, -4 }, { 24072, 10, -4 }, { 27091, 10, -4 }, { -8983, 10, -4 }, { 17974, 10, -4 }, { 3727, 10, -4 }, { -6951, 10, -4 }, { -5607, 10, -4 }, { -28835, 10, -4 }, { 2211, 10, -4 }, { -19697, 10, -4 }, { -3961, 10, -4 }, { 33768, 10, -4 }, { -12346, 10, -4 }, { -14252, 10, -4 }, { -28374, 10, -4 }, { -31193, 10, -4 }, { 20223, 10, -4 }, { 17549, 10, -4 }, { 6454, 10, -4 }, { 3747, 10, -4 }, { 20944, 10, -4 }, { 4018, 10, -4 }, { 11693, 10, -4 }, { 20376, 10, -4 }, { 34763, 10, -4 }, { 16683, 10, -4 }, { -11889, 10, -4 }, { -4554, 10, -4 }, { -16997, 10, -4 }, { -2554, 10, -3 }, { -22638, 10, -4 }, { 28139, 10, -4 }, { 17336, 10, -4 }, { 462, 10, -3 }, { 4237, 10, -4 }, { 21524, 10, -4 }, { 11387, 10, -4 }, { 4804, 10, -4 }, { 8948, 10, -4 }, { 2564, 10, -4 }, { 18212, 10, -4 }, { 40152, 10, -4 }, { 40372, 10, -4 }, { 33635, 10, -4 }, { 16717, 10, -4 }, { 23554, 10, -4 }, { 35801, 10, -4 }, { 25249, 10, -4 }, { 882, 10, -4 }, { 23854, 10, -4 }, { -25113, 10, -4 }, { 4189, 10, -4 }, { -37369, 10, -4 }, { -29092, 10, -4 }, { -2315, 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 "00A71B5A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 294304, 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 { 112295, 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 { "12156800 1 12817445363730615891", "12539773 59 18268420248731779841", "12788726 201 18130518499454114036", "14856354 85 16240122316948684923", "15297060 5 17199374898587491529", "15403338 16 17319022628772720801", "20587220 17 16977610421848880627", "20600515 1 17334434607375159831", "20764821 26 17615122626018466938", "238 59 17458058227451265698", "35225 105 17610670514227217971", "4409770 3 16895113011854537804", "469060 322 17537130594095121090" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61295, 10, -2 }, { 681, 10, -2 }, { 474, 10, -2 }, { 387, 10, -2 }, { 405, 10, -2 }, { 18, 10, -2 }, { 42, 10, -2 }, { 0, 10, 0 }, { -401, 10, -2 }, { -15, 10, -2 }, { 32, 10, -1 }, { -152, 10, -2 }, { -209, 10, -2 }, { -341, 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 { 1273249, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3519, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 132, 144, 47, 79, 38, 73, 66, 153, 18, 110, 61, 164, 116, 130, 124, 149, 25, 160, 94, 147, 92, 2, 135, 43, 109, 22, 49, 68, 131, 118, 11, 62, 99, 166, 57, 71, 157, 120, 152, 142, 126, 107, 165, 97, 114, 95, 100, 162, 161, 158, 125, 32, 16, 67, 63, 123, 64, 35, 122, 50, 145, 167, 39, 134, 121, 102, 83, 106, 148, 85, 28, 54, 76, 41, 115, 5, 90, 46, 112, 119, 75, 20, 163, 155, 150, 108, 141, 82, 103, 137, 98, 59, 40, 129, 117, 55, 113, 86, 156, 17, 101, 3, 154, 74, 45, 72, 84, 140, 87, 23, 104, 139, 96, 80, 105, 159, 51, 128, 27, 143, 34, 13, 4, 65, 29, 111, 42, 77, 69, 133, 48, 24, 89, 88, 151, 81, 31, 12, 33, 36, 78, 127, 44, 91, 19, 26, 136, 21, 6, 8, 14, 7, 60, 146, 93, 30, 37, 52, 70, 53, 15, 58, 10, 138, 56, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 1.51", "10 -0.77", "11 -0.7", "12 -0.77", "13 -0.7", "14 0.05", "15 -0.9", "16 -0.57", "17 -0.57", "18 -0.62", "19 -0.9", "2 1.51", "20 0.28", "21 0.28", "22 0.28", "23 0.54", "24 0.27", "25 0.28", "27 0.28", "28 0.27", "29 0.28", "3 -0.56", "30 0.11", "31 0.04", "32 0.23", "33 0.41", "34 0.47", "4 -0.68", "47 0.36", "5 -0.68", "50 0.4", "51 0.4", "52 0.15", "53 0.4", "54 0.15", "55 0.5", "56 0.4", "57 0.4", "58 0.5", "6 -0.55", "7 -0.68", "8 -0.55", "9 -0.54" } }, { 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 { "22", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 15 cation", "1 15 donor", "1 19 cation", "1 19 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 7 acceptor", "1 7 donor", "3 14 16 31 cation", "3 14 17 30 cation", "3 17 18 34 cation", "5 14 16 30 31 32 rings", "5 15 24 26 27 28 rings", "5 3 20 21 22 23 rings", "6 17 18 30 32 33 34 rings" } } }, count { heavy-atom 34, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }