PC-Compounds ::= { { id { id cid 5353864 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 17, 17, 18, 18, 18 }, aid2 { 4, 5, 6, 14, 14, 5, 8, 9, 6, 19, 7, 20, 10, 12, 21, 11, 22, 23, 24, 25, 26, 13, 27, 28, 15, 29, 30, 14, 17, 16, 31, 32, 16, 33, 18, 34, 35, 36, 37, 38 }, order { single, 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, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 8, below 9, parity any, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 6, below 19, parity any, type tetrahedral }, tetrahedral { center 6, above 2, top 5, bottom 7, below 20, parity any, type tetrahedral }, tetrahedral { center 7, above 6, top 10, bottom 12, below 21, parity any, type tetrahedral }, planar { left 15, ltop 11, lbottom 33, right 16, rtop 13, rbottom 18, 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 }, conformers { { x { { -5958, 10, -4 }, { 2053, 10, -3 }, { 42475, 10, -4 }, { -1584, 10, -3 }, { -1021, 10, -4 }, { 7699, 10, -4 }, { 10157, 10, -4 }, { -23619, 10, -4 }, { -23851, 10, -4 }, { 5814, 10, -4 }, { -33159, 10, -4 }, { 24878, 10, -4 }, { -9274, 10, -4 }, { 30718, 10, -4 }, { -28075, 10, -4 }, { -18157, 10, -4 }, { 32398, 10, -4 }, { -15718, 10, -4 }, { 2931, 10, -4 }, { 3751, 10, -4 }, { 5091, 10, -4 }, { -29622, 10, -4 }, { -17084, 10, -4 }, { -17885, 10, -4 }, { -27729, 10, -4 }, { -32328, 10, -4 }, { 11106, 10, -4 }, { 9042, 10, -4 }, { -41811, 10, -4 }, { -37299, 10, -4 }, { -12008, 10, -4 }, { -11125, 10, -4 }, { -33824, 10, -4 }, { 27948, 10, -4 }, { 43094, 10, -4 }, { -5872, 10, -4 }, { -23147, 10, -4 }, { -16224, 10, -4 } }, y { { 27102, 10, -4 }, { 13456, 10, -4 }, { 8823, 10, -4 }, { 17352, 10, -4 }, { 14999, 10, -4 }, { 6882, 10, -4 }, { -72, 10, -2 }, { 12153, 10, -4 }, { 21924, 10, -4 }, { -18425, 10, -4 }, { 737, 10, -4 }, { -71, 10, -2 }, { -19272, 10, -4 }, { 5657, 10, -4 }, { -10512, 10, -4 }, { -19321, 10, -4 }, { -16672, 10, -4 }, { -30581, 10, -4 }, { 15671, 10, -4 }, { 6645, 10, -4 }, { -8539, 10, -4 }, { 20376, 10, -4 }, { 9164, 10, -4 }, { 27971, 10, -4 }, { 13411, 10, -4 }, { 28073, 10, -4 }, { -17368, 10, -4 }, { -281, 10, -2 }, { 5065, 10, -4 }, { -3493, 10, -4 }, { -11298, 10, -4 }, { -28553, 10, -4 }, { -11822, 10, -4 }, { -25986, 10, -4 }, { -155, 10, -2 }, { -29661, 10, -4 }, { -30808, 10, -4 }, { -4022, 10, -3 } }, z { { 1286, 10, -4 }, { 5472, 10, -4 }, { 747, 10, -4 }, { -2425, 10, -4 }, { -4591, 10, -4 }, { 4531, 10, -4 }, { -947, 10, -4 }, { 9216, 10, -4 }, { -14169, 10, -4 }, { 8683, 10, -4 }, { 5638, 10, -4 }, { -3332, 10, -4 }, { 11617, 10, -4 }, { 103, 10, -3 }, { -2962, 10, -4 }, { -601, 10, -4 }, { -884, 10, -3 }, { -10353, 10, -4 }, { -14661, 10, -4 }, { 14723, 10, -4 }, { -1058, 10, -3 }, { 13341, 10, -4 }, { 17438, 10, -4 }, { -21097, 10, -4 }, { -1984, 10, -3 }, { -10961, 10, -4 }, { 18252, 10, -4 }, { 4608, 10, -4 }, { 429, 10, -4 }, { 1488, 10, -3 }, { 18552, 10, -4 }, { 17191, 10, -4 }, { -12132, 10, -4 }, { -12179, 10, -4 }, { -10209, 10, -4 }, { -15032, 10, -4 }, { -18398, 10, -4 }, { -5182, 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 "0051B18800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 378222, 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 { 15223, 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 { "10967382 1 18410857676357705866", "11132069 177 18340200911858067960", "11578080 2 16987422312446863603", "13140716 1 18048320230042614153", "1420 336 18193839464544988275", "14251711 518 18335129852698869251", "14251745 187 18340483477840653594", "14614273 12 18113890542315184063", "15196674 1 18411141312051145547", "15490181 7 18190174586035838824", "15775835 57 18336553694486619659", "16945 1 18051972524165119440", "17357779 13 18195793279638271831", "18186145 218 18267591195705969076", "19591789 44 18338805489947802395", "19868273 325 18265052620699290931", "21041028 32 17905061583400779763", "21160774 45 18409442600951322821", "21501502 16 18411983568212775002", "22721475 48 18337957907984274473", "22802520 49 18340219543341964266", "2334 1 18336824191294955945", "23402539 116 18195517310667521094", "23419403 2 17271140331712034745", "23557571 272 18127985289388706614", "23559900 14 18197779900325348814", "238 59 17106186834257892197", "2748010 2 18264488390845440021", "2871803 45 18335134263735374437", "3060560 45 17901377892755733716", "353137 74 18333725819072752547", "4028521 119 18335134289320743935", "69090 78 18342739598323009387", "6992083 37 18127427841383317491", "81228 2 18335144240554097576", "8809292 202 18410582751512258530" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35282, 10, -2 }, { 547, 10, -2 }, { 319, 10, -2 }, { 107, 10, -2 }, { 364, 10, -2 }, { 66, 10, -2 }, { 9, 10, -2 }, { -58, 10, -2 }, { 46, 10, -2 }, { -161, 10, -2 }, { 61, 10, -2 }, { -4, 10, -1 }, { 15, 10, -2 }, { 43, 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 { 737866, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2001, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 57, 31, 29, 55, 36, 50, 25, 17, 49, 48, 53, 32, 42, 33, 21, 51, 4, 56, 28, 10, 6, 34, 20, 37, 14, 27, 23, 40, 47, 30, 18, 45, 15, 26, 35, 41, 54, 5, 19, 44, 39, 24, 3, 2, 12, 38, 52, 11, 8, 43, 13, 7, 9, 46, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.3", "11 0.14", "12 -0.12", "13 0.14", "14 0.71", "15 -0.29", "16 -0.28", "17 -0.3", "18 0.14", "19 0.1", "2 -0.43", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "4 -0.04", "5 -0.05", "6 0.38", "7 0.14", "8 0.09", "9 0.09" } }, { 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 { 12, 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 { "3", "1 1 acceptor", "1 3 acceptor", "5 2 6 7 12 14 rings" } } }, count { heavy-atom 18, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }