PC-Compounds ::= { { id { id cid 44545852 }, 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 }, element { cl, o, o, o, 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, 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, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 29, 30, 30, 31, 31, 32, 33 }, aid2 { 32, 13, 19, 25, 28, 9, 11, 13, 10, 12, 14, 24, 28, 53, 9, 10, 34, 35, 36, 37, 38, 39, 12, 40, 41, 42, 43, 15, 44, 45, 46, 16, 17, 18, 47, 21, 48, 19, 20, 27, 21, 49, 50, 23, 24, 30, 26, 28, 31, 26, 29, 51, 29, 52, 54, 32, 55, 33, 56, 33, 57 }, order { 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, double, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 23, ltop 22, lbottom 28, right 26, rtop 25, rbottom 51, parity same, type planar } }, 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 }, conformers { { x { { 3716, 10, -4 }, { -39096, 10, -4 }, { 11483, 10, -4 }, { 5583, 10, -3 }, { -38285, 10, -4 }, { -29336, 10, -4 }, { 47544, 10, -4 }, { -32298, 10, -4 }, { -34466, 10, -4 }, { -22678, 10, -4 }, { -4437, 10, -3 }, { -33833, 10, -4 }, { -36056, 10, -4 }, { -20413, 10, -4 }, { -2956, 10, -3 }, { -15665, 10, -4 }, { -37304, 10, -4 }, { -9512, 10, -4 }, { 4856, 10, -4 }, { -17257, 10, -4 }, { -31152, 10, -4 }, { 30838, 10, -4 }, { 37403, 10, -4 }, { 37383, 10, -4 }, { 24722, 10, -4 }, { 34662, 10, -4 }, { 13716, 10, -4 }, { 48262, 10, -4 }, { 26618, 10, -4 }, { 20408, 10, -4 }, { 33852, 10, -4 }, { 16666, 10, -4 }, { 23324, 10, -4 }, { -2825, 10, -3 }, { -41898, 10, -4 }, { -42395, 10, -4 }, { -25317, 10, -4 }, { -14213, 10, -4 }, { -18528, 10, -4 }, { -51944, 10, -4 }, { -49755, 10, -4 }, { -38519, 10, -4 }, { -25312, 10, -4 }, { -17612, 10, -4 }, { -11247, 10, -4 }, { -25453, 10, -4 }, { -9873, 10, -4 }, { -48138, 10, -4 }, { -12761, 10, -4 }, { -37186, 10, -4 }, { 41095, 10, -4 }, { 11347, 10, -4 }, { 53526, 10, -4 }, { 36076, 10, -4 }, { 15277, 10, -4 }, { 38986, 10, -4 }, { 20317, 10, -4 } }, y { { 15222, 10, -4 }, { -7599, 10, -4 }, { -20376, 10, -4 }, { 1365, 10, -4 }, { 6155, 10, -4 }, { 3682, 10, -3 }, { 18462, 10, -4 }, { 22278, 10, -4 }, { 7906, 10, -4 }, { 30352, 10, -4 }, { 17463, 10, -4 }, { 27442, 10, -4 }, { -5706, 10, -4 }, { 46826, 10, -4 }, { -16943, 10, -4 }, { -18153, 10, -4 }, { -26389, 10, -4 }, { -28809, 10, -4 }, { -3007, 10, -3 }, { -38256, 10, -4 }, { -37044, 10, -4 }, { 7022, 10, -4 }, { -2001, 10, -4 }, { 19304, 10, -4 }, { -23287, 10, -4 }, { -15222, 10, -4 }, { -39139, 10, -4 }, { 5628, 10, -4 }, { -34734, 10, -4 }, { 5509, 10, -4 }, { 304, 10, -2 }, { 16626, 10, -4 }, { 28949, 10, -4 }, { 21861, 10, -4 }, { 27515, 10, -4 }, { 3305, 10, -4 }, { 2249, 10, -4 }, { 24177, 10, -4 }, { 38203, 10, -4 }, { 22105, 10, -4 }, { 13701, 10, -4 }, { 33292, 10, -4 }, { 22143, 10, -4 }, { 54409, 10, -4 }, { 42315, 10, -4 }, { 5217, 10, -3 }, { -10634, 10, -4 }, { -25537, 10, -4 }, { -46666, 10, -4 }, { -44395, 10, -4 }, { -20343, 10, -4 }, { -47875, 10, -4 }, { 26243, 10, -4 }, { -39392, 10, -4 }, { -3879, 10, -4 }, { 39883, 10, -4 }, { 37521, 10, -4 } }, z { { 3014, 10, -3 }, { -22685, 10, -4 }, { -4581, 10, -4 }, { -22653, 10, -4 }, { -3728, 10, -4 }, { -5148, 10, -4 }, { -8613, 10, -4 }, { 15008, 10, -4 }, { 10315, 10, -4 }, { 625, 10, -3 }, { -107, 10, -2 }, { -15529, 10, -4 }, { -10912, 10, -4 }, { -11104, 10, -4 }, { -3981, 10, -4 }, { -4144, 10, -4 }, { 2755, 10, -4 }, { 2427, 10, -4 }, { 2256, 10, -4 }, { 9164, 10, -4 }, { 933, 10, -3 }, { 229, 10, -3 }, { -7108, 10, -4 }, { 972, 10, -4 }, { -3601, 10, -4 }, { -9612, 10, -4 }, { 7592, 10, -4 }, { -14126, 10, -4 }, { 3789, 10, -4 }, { 11231, 10, -4 }, { 8398, 10, -4 }, { 18857, 10, -4 }, { 17454, 10, -4 }, { 25201, 10, -4 }, { 15907, 10, -4 }, { 1633, 10, -3 }, { 12315, 10, -4 }, { 2983, 10, -4 }, { 1271, 10, -3 }, { -4282, 10, -4 }, { -19479, 10, -4 }, { -23551, 10, -4 }, { -19988, 10, -4 }, { -3706, 10, -4 }, { -15077, 10, -4 }, { -19236, 10, -4 }, { -9462, 10, -4 }, { 2949, 10, -4 }, { 14377, 10, -4 }, { 14577, 10, -4 }, { -1675, 10, -3 }, { 13499, 10, -4 }, { -11126, 10, -4 }, { 6186, 10, -4 }, { 12712, 10, -4 }, { 7305, 10, -4 }, { 23437, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.17" }, value sval "02A7B73C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 979671, 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 { 50837, 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 { "10439779 11 18121477104065271602", "10670039 82 18336553819241151118", "10974685 15 18411693288580202448", "1100329 8 18123478176742046434", "11059048 146 18410016498459890036", "13402501 40 17838057357261809266", "13590594 115 16031830795913065203", "13947920 24 18050289459979945824", "14114206 34 17416687934046683729", "14279260 333 17986689073644882526", "14347329 18 18115594884702824590", "14931854 50 18272091543658053149", "15001296 14 17825674614450040965", "15322687 12 18122055408489683473", "15721738 15 17830702419421402309", "16067689 391 17629226843948662838", "16992787 43 18408880755753971863", "17627616 140 18265336101594352122", "17921350 177 17917141689873903124", "19311894 1 17552358774659281975", "20398071 114 18410288086595854501", "20764821 26 18267019655453815969", "21033648 144 17699012005044467534", "22113638 7 17475788754376461675", "221357 26 17986965222149956254", "23536364 44 18129123189855940238", "238918 7 17484498381433890200", "354706 35 18266720433730618661", "463206 1 18127698128028218624", "469060 322 18119267287672774139", "46939830 39 16815479237134561374", "50150288 127 16843636870738385649", "508706 21 18412261770060396212", "5252454 2 18339089189632968553", "6371009 1 17974828606918188039" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64844, 10, -2 }, { 998, 10, -2 }, { 65, 10, -1 }, { 196, 10, -2 }, { 36, 10, -1 }, { 63, 10, -2 }, { -45, 10, -2 }, { -366, 10, -2 }, { 483, 10, -2 }, { -327, 10, -2 }, { -96, 10, -2 }, { 35, 10, -2 }, { -131, 10, -2 }, { 162, 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 { 1417569, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3531, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.17" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 104, 150, 73, 56, 113, 122, 118, 5, 67, 163, 60, 17, 20, 135, 49, 153, 136, 38, 129, 99, 85, 88, 30, 168, 59, 64, 6, 105, 155, 72, 98, 143, 11, 164, 68, 21, 115, 156, 149, 16, 54, 19, 152, 93, 157, 142, 89, 95, 62, 121, 133, 169, 70, 31, 101, 55, 161, 75, 45, 66, 29, 7, 82, 36, 69, 126, 35, 100, 87, 27, 39, 102, 26, 137, 131, 2, 84, 71, 32, 80, 127, 165, 112, 117, 116, 14, 10, 114, 130, 23, 74, 166, 4, 83, 106, 9, 128, 13, 90, 79, 120, 41, 103, 22, 34, 144, 94, 125, 91, 124, 141, 107, 25, 138, 162, 145, 132, 58, 160, 18, 28, 15, 134, 154, 81, 123, 151, 48, 3, 111, 57, 65, 159, 33, 148, 109, 77, 12, 140, 37, 47, 97, 43, 92, 86, 44, 146, 8, 110, 52, 61, 40, 50, 63, 139, 96, 147, 108, 119, 42, 78, 53, 167, 24, 51, 158, 46, 76 } } } } }, 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 -0.18", "10 0.27", "11 0.3", "12 0.27", "13 0.54", "14 0.27", "15 0.09", "16 -0.15", "17 -0.15", "18 0.05", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.03", "23 -0.01", "24 0.12", "25 0.09", "26 -0.11", "27 -0.15", "28 0.62", "29 -0.15", "3 -0.28", "30 -0.15", "31 -0.15", "32 0.18", "33 -0.15", "4 -0.57", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "53 0.37", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.81", "7 -0.55", "9 0.3" } }, { 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 { 56, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 7 donor", "5 3 19 25 27 29 rings", "5 7 22 23 24 28 rings", "6 15 16 17 18 20 21 rings", "6 22 24 30 31 32 33 rings", "7 5 6 8 9 10 11 12 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }