PC-Compounds ::= { { id { id cid 5273568 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 23, 23, 24, 24, 26, 26, 26 }, aid2 { 14, 15, 15, 17, 11, 34, 12, 35, 13, 36, 16, 37, 18, 25, 19, 41, 21, 26, 25, 12, 13, 27, 14, 28, 15, 29, 16, 30, 31, 32, 33, 18, 19, 20, 21, 22, 23, 22, 38, 24, 39, 25, 40, 42, 43, 44 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 3, top 12, bottom 13, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 4, top 11, bottom 14, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 5, top 15, bottom 11, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 12, bottom 16, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 2, bottom 13, below 31, 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 }, conformers { { x { { 17176, 10, -4 }, { 1289, 10, -4 }, { 47241, 10, -4 }, { 51221, 10, -4 }, { 19095, 10, -4 }, { 20028, 10, -4 }, { -9188, 10, -4 }, { -12573, 10, -4 }, { -37312, 10, -4 }, { -7726, 10, -4 }, { 36668, 10, -4 }, { 40347, 10, -4 }, { 23584, 10, -4 }, { 28426, 10, -4 }, { 1266, 10, -3 }, { 31487, 10, -4 }, { -10946, 10, -4 }, { -16527, 10, -4 }, { -179, 10, -2 }, { -28963, 10, -4 }, { -30388, 10, -4 }, { -35925, 10, -4 }, { -3425, 10, -3 }, { -2724, 10, -3 }, { -14049, 10, -4 }, { -46233, 10, -4 }, { 36029, 10, -4 }, { 43724, 10, -4 }, { 25206, 10, -4 }, { 25614, 10, -4 }, { 9892, 10, -4 }, { 39852, 10, -4 }, { 3379, 10, -3 }, { 55418, 10, -4 }, { 48294, 10, -4 }, { 17535, 10, -4 }, { 1265, 10, -3 }, { -45655, 10, -4 }, { -43933, 10, -4 }, { -31119, 10, -4 }, { -18584, 10, -4 }, { -5067, 10, -3 }, { -40883, 10, -4 }, { -54255, 10, -4 } }, y { { 6422, 10, -4 }, { -7742, 10, -4 }, { -20795, 10, -4 }, { 825, 10, -4 }, { -29504, 10, -4 }, { 29292, 10, -4 }, { 17523, 10, -4 }, { -29588, 10, -4 }, { -26007, 10, -4 }, { 40092, 10, -4 }, { -14652, 10, -4 }, { 21, 10, -4 }, { -15965, 10, -4 }, { 7829, 10, -4 }, { -7067, 10, -4 }, { 22725, 10, -4 }, { -608, 10, -3 }, { 6598, 10, -4 }, { -1708, 10, -3 }, { 8557, 10, -4 }, { -15303, 10, -4 }, { -2516, 10, -4 }, { 22062, 10, -4 }, { 32356, 10, -4 }, { 30536, 10, -4 }, { -32539, 10, -4 }, { -20026, 10, -4 }, { 4396, 10, -4 }, { -13569, 10, -4 }, { 4147, 10, -4 }, { -10692, 10, -4 }, { 24616, 10, -4 }, { 27132, 10, -4 }, { -19673, 10, -4 }, { -2968, 10, -4 }, { -31808, 10, -4 }, { 27485, 10, -4 }, { -1273, 10, -4 }, { 23629, 10, -4 }, { 42464, 10, -4 }, { -35895, 10, -4 }, { -41089, 10, -4 }, { -36184, 10, -4 }, { -25735, 10, -4 } }, z { { -104, 10, -3 }, { -10601, 10, -4 }, { -7523, 10, -4 }, { 11247, 10, -4 }, { -741, 10, -3 }, { 13942, 10, -4 }, { -8609, 10, -4 }, { -879, 10, -4 }, { 10988, 10, -4 }, { -12226, 10, -4 }, { -138, 10, -4 }, { 2069, 10, -4 }, { -7933, 10, -4 }, { 7652, 10, -4 }, { -2001, 10, -4 }, { 8838, 10, -4 }, { -4714, 10, -4 }, { -3555, 10, -4 }, { 161, 10, -4 }, { 2392, 10, -4 }, { 6161, 10, -4 }, { 7283, 10, -4 }, { 3293, 10, -4 }, { -1522, 10, -4 }, { -7862, 10, -4 }, { 1985, 10, -4 }, { 9404, 10, -4 }, { -7407, 10, -4 }, { -18509, 10, -4 }, { 17613, 10, -4 }, { 8007, 10, -4 }, { 15626, 10, -4 }, { -919, 10, -4 }, { -2379, 10, -4 }, { 1971, 10, -3 }, { 1909, 10, -4 }, { 7869, 10, -4 }, { 11984, 10, -4 }, { 7917, 10, -4 }, { -886, 10, -4 }, { 3445, 10, -4 }, { 7158, 10, -4 }, { -6841, 10, -4 }, { -1041, 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 "005077E000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 97563, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 81292, 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 17686915920464770149", "10319926 262 18265603300606699698", "10366900 7 18409446960111032654", "10411042 1 18336557126525055527", "10608611 8 18341048523606142246", "1100329 8 15386130454516828886", "12403259 226 18412826884703877378", "12553582 1 18119552056915942775", "12623949 98 17844831345337542967", "12633257 1 18271818869174788073", "13004483 165 18267854146621146599", "13140716 1 18411707569176870489", "13402501 40 18268989778464790060", "138480 1 15886303821857770805", "14081887 123 18335701611418958139", "14178342 30 18261107435719400622", "14223421 5 18411981381567915224", "15042514 8 18334868182195889115", "1813 80 17458908253050510871", "18393751 57 17550366871922021368", "19049666 15 18195245507941018670", "20681677 76 18413384341304319903", "21033648 29 17974279924482802852", "21065198 57 18339082584063061346", "21065199 12 18413670223186677194", "23559900 14 18411416202478955477", "23845131 108 17688886237656075425", "3187 122 18262505013571438353", "350125 39 18341054128860346792", "3524813 1 18122342380687221765", "508706 21 18338507530828347172", "5104073 3 18341891857984314650", "6004065 56 17978503462842405999", "6287921 2 18195530526450754408", "7097593 13 17825651275755613690", "7399639 24 18198612427520344272", "81228 2 18187370934812391117", "9709674 26 18341894030752339295" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47637, 10, -2 }, { 875, 10, -2 }, { 464, 10, -2 }, { 103, 10, -2 }, { 511, 10, -2 }, { 176, 10, -2 }, { 5, 10, -2 }, { -386, 10, -2 }, { 227, 10, -2 }, { -34, 10, -1 }, { -53, 10, -2 }, { 29, 10, -2 }, { 31, 10, -2 }, { 195, 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 { 1023918, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2597, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 74, 89, 81, 79, 95, 16, 58, 77, 92, 22, 34, 91, 32, 83, 88, 4, 96, 49, 69, 76, 25, 53, 73, 35, 48, 2, 29, 33, 7, 72, 94, 26, 66, 46, 59, 70, 39, 3, 8, 9, 52, 10, 47, 67, 63, 57, 65, 50, 12, 93, 78, 86, 5, 36, 85, 18, 30, 84, 37, 75, 21, 45, 24, 51, 60, 56, 87, 40, 13, 6, 82, 14, 38, 42, 20, 64, 71, 27, 15, 41, 54, 44, 11, 61, 80, 19, 17, 68, 90, 62, 43, 55, 31, 28 } } } } }, 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 -0.56", "10 -0.57", "11 0.28", "12 0.28", "13 0.28", "14 0.28", "15 0.56", "16 0.28", "17 0.08", "18 0.08", "19 0.08", "2 -0.36", "20 0.03", "21 0.08", "22 -0.15", "23 -0.18", "24 -0.14", "25 0.71", "26 0.28", "3 -0.68", "34 0.4", "35 0.4", "36 0.4", "37 0.4", "38 0.15", "39 0.15", "4 -0.68", "40 0.15", "41 0.45", "5 -0.68", "6 -0.68", "7 -0.23", "8 -0.53", "9 -0.36" } }, { 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 { 52, 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 { "16", "1 1 acceptor", "1 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 8 donor", "1 9 acceptor", "6 1 11 12 13 14 15 rings", "6 17 18 19 20 21 22 rings", "6 7 18 20 23 24 25 rings" } } }, count { heavy-atom 26, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }