PC-Compounds ::= { { id { id cid 24979220 }, 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 }, element { s, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 20, 21, 21, 23, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28 }, aid2 { 19, 20, 18, 22, 10, 11, 12, 13, 18, 42, 21, 22, 48, 8, 9, 29, 30, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 13, 14, 15, 16, 39, 17, 40, 17, 41, 43, 19, 44, 45, 22, 46, 47, 24, 25, 26, 27, 28, 26, 49, 27, 50, 51, 52, 53, 54, 55 }, order { 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, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { -14556, 10, -4 }, { -10198, 10, -4 }, { -35292, 10, -4 }, { 28841, 10, -4 }, { 8414, 10, -4 }, { -19215, 10, -4 }, { 48921, 10, -4 }, { 47383, 10, -4 }, { 35519, 10, -4 }, { 41321, 10, -4 }, { 29525, 10, -4 }, { 19334, 10, -4 }, { 929, 10, -3 }, { 20009, 10, -4 }, { -77, 10, -4 }, { 10641, 10, -4 }, { 598, 10, -4 }, { -973, 10, -4 }, { 1358, 10, -4 }, { -2034, 10, -3 }, { -2173, 10, -3 }, { -25956, 10, -4 }, { -2668, 10, -3 }, { -13935, 10, -4 }, { -32, 10, -1 }, { -1641, 10, -3 }, { -34475, 10, -4 }, { -29318, 10, -4 }, { 56279, 10, -4 }, { 52703, 10, -4 }, { 40931, 10, -4 }, { 57128, 10, -4 }, { 36765, 10, -4 }, { 28569, 10, -4 }, { 39484, 10, -4 }, { 48406, 10, -4 }, { 35608, 10, -4 }, { 19512, 10, -4 }, { 27799, 10, -4 }, { -8177, 10, -4 }, { 11168, 10, -4 }, { 15538, 10, -4 }, { -67, 10, -2 }, { 6435, 10, -4 }, { 7726, 10, -4 }, { -28497, 10, -4 }, { -12374, 10, -4 }, { -11543, 10, -4 }, { -5896, 10, -4 }, { -38449, 10, -4 }, { -10268, 10, -4 }, { -4251, 10, -3 }, { -36522, 10, -4 }, { -33329, 10, -4 }, { -20107, 10, -4 } }, y { { -44183, 10, -4 }, { -21643, 10, -4 }, { -21293, 10, -4 }, { 4414, 10, -4 }, { -12992, 10, -4 }, { -10865, 10, -4 }, { -3107, 10, -4 }, { -10587, 10, -4 }, { 2712, 10, -4 }, { -1697, 10, -4 }, { 11621, 10, -4 }, { 8728, 10, -4 }, { 156, 10, -4 }, { 21807, 10, -4 }, { 4664, 10, -4 }, { 26314, 10, -4 }, { 17743, 10, -4 }, { -22786, 10, -4 }, { -35894, 10, -4 }, { -34902, 10, -4 }, { 2907, 10, -4 }, { -21644, 10, -4 }, { 30051, 10, -4 }, { 12482, 10, -4 }, { 6905, 10, -4 }, { 26053, 10, -4 }, { 20478, 10, -4 }, { 44559, 10, -4 }, { 4945, 10, -4 }, { -9901, 10, -4 }, { -19328, 10, -4 }, { -14337, 10, -4 }, { 8467, 10, -4 }, { -5486, 10, -4 }, { -7806, 10, -4 }, { 6186, 10, -4 }, { 20677, 10, -4 }, { 14745, 10, -4 }, { 28616, 10, -4 }, { -1273, 10, -4 }, { 36494, 10, -4 }, { -15623, 10, -4 }, { 21272, 10, -4 }, { -34484, 10, -4 }, { -4212, 10, -3 }, { -40454, 10, -4 }, { -33842, 10, -4 }, { -12871, 10, -4 }, { 9498, 10, -4 }, { 99, 10, -4 }, { 33415, 10, -4 }, { 23481, 10, -4 }, { 48233, 10, -4 }, { 46367, 10, -4 }, { 50423, 10, -4 } }, z { { 2239, 10, -4 }, { 19799, 10, -4 }, { 483, 10, -4 }, { -879, 10, -4 }, { 8286, 10, -4 }, { -13108, 10, -4 }, { -20195, 10, -4 }, { -701, 10, -3 }, { -2453, 10, -3 }, { 3838, 10, -4 }, { -13671, 10, -4 }, { 8453, 10, -4 }, { 1295, 10, -3 }, { 13256, 10, -4 }, { 22252, 10, -4 }, { 22555, 10, -4 }, { 27054, 10, -4 }, { 11768, 10, -4 }, { 4564, 10, -4 }, { -12163, 10, -4 }, { -11019, 10, -4 }, { -7492, 10, -4 }, { -6901, 10, -4 }, { -1751, 10, -3 }, { -2466, 10, -4 }, { -15452, 10, -4 }, { -408, 10, -4 }, { -4695, 10, -4 }, { -19065, 10, -4 }, { -27913, 10, -4 }, { -8558, 10, -4 }, { -3693, 10, -4 }, { -3377, 10, -3 }, { -26753, 10, -4 }, { 1276, 10, -3 }, { 6668, 10, -4 }, { -12511, 10, -4 }, { -1688, 10, -3 }, { 9924, 10, -4 }, { 26225, 10, -4 }, { 263, 10, -2 }, { 1512, 10, -4 }, { 34283, 10, -4 }, { -5019, 10, -4 }, { 10925, 10, -4 }, { -16908, 10, -4 }, { -19578, 10, -4 }, { -19482, 10, -4 }, { -2419, 10, -3 }, { 2909, 10, -4 }, { -20569, 10, -4 }, { 6268, 10, -4 }, { -12069, 10, -4 }, { 5336, 10, -4 }, { -5558, 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 "017D271400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 867551, 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 { 40596, 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 { "10165383 225 18266744589006674021", "11578080 2 18262252130973180528", "12035759 4 17622727518614802018", "12712778 12 18267846351460999322", "12788726 201 18189068644678568894", "128993 33 18264467526089832793", "13149001 5 18201996646901273504", "14251751 93 18261673679569392190", "14251757 17 18059566971522186664", "14713325 29 17822592558908457698", "151778 21 17904197032101067101", "15664445 248 17255680227346941818", "20465049 17 18130783405095563713", "20600515 1 17467309698692200837", "22907989 373 17896905320051159094", "23114952 82 17841151370329220272", "23557571 272 17976801400891573380", "35225 105 17835567865378084428", "484985 159 17558581056778362158", "5283173 99 18412539921465870352", "550186 7 17407346715607085944", "70251023 43 17414681501804052599", "7399639 24 17267763787306275200" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55339, 10, -2 }, { 709, 10, -2 }, { 534, 10, -2 }, { 246, 10, -2 }, { 677, 10, -2 }, { 315, 10, -2 }, { -57, 10, -2 }, { -19, 10, -1 }, { 463, 10, -2 }, { -604, 10, -2 }, { -38, 10, -2 }, { 135, 10, -2 }, { -11, 10, -1 }, { 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 { 1149896, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3142, 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, 34, 25, 135, 82, 109, 2, 49, 139, 149, 104, 57, 138, 170, 14, 131, 60, 26, 190, 100, 101, 153, 185, 161, 36, 67, 133, 27, 18, 12, 30, 172, 9, 19, 155, 51, 151, 188, 194, 65, 175, 183, 159, 179, 178, 81, 79, 43, 73, 134, 88, 85, 50, 193, 77, 145, 112, 23, 54, 191, 83, 129, 180, 181, 167, 47, 122, 61, 76, 80, 69, 176, 90, 38, 107, 13, 98, 72, 31, 128, 96, 53, 89, 3, 168, 177, 163, 158, 93, 169, 114, 56, 74, 141, 102, 84, 29, 124, 62, 162, 144, 42, 8, 55, 21, 142, 187, 137, 11, 118, 189, 46, 117, 66, 22, 37, 71, 146, 152, 182, 48, 92, 70, 52, 99, 115, 75, 150, 64, 6, 32, 39, 174, 106, 41, 40, 166, 127, 94, 119, 7, 111, 156, 59, 110, 192, 33, 130, 157, 87, 108, 184, 20, 78, 68, 35, 105, 140, 4, 86, 63, 125, 154, 24, 91, 5, 116, 121, 44, 160, 16, 120, 10, 58, 113, 103, 45, 148, 136, 17, 165, 186, 95, 173, 15, 28, 147, 123, 126, 132, 143, 164, 97, 171 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.46", "10 0.37", "11 0.37", "12 0.1", "13 0.12", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.57", "19 0.29", "2 -0.57", "20 0.29", "21 0.12", "22 0.57", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.14", "3 -0.57", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "48 0.37", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "52 0.15", "6 -0.55" } }, { 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 { 102, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "6 12 13 14 15 16 17 rings", "6 21 23 24 25 26 27 rings", "6 4 7 8 9 10 11 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }