PC-Compounds ::= { { id { id cid 56300532 }, 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 }, element { i, f, f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22 }, aid2 { 23, 21, 22, 15, 9, 10, 26, 15, 18, 34, 8, 9, 11, 10, 12, 13, 14, 15, 24, 25, 16, 27, 28, 29, 30, 17, 31, 17, 32, 33, 19, 20, 22, 35, 21, 36, 23, 23 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double } }, 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 }, conformers { { x { { 69175, 10, -4 }, { 40269, 10, -4 }, { 58983, 10, -4 }, { -2234, 10, -4 }, { -44041, 10, -4 }, { 11585, 10, -4 }, { -25444, 10, -4 }, { -33136, 10, -4 }, { -32408, 10, -4 }, { -44751, 10, -4 }, { -12326, 10, -4 }, { -31326, 10, -4 }, { -29199, 10, -4 }, { -54684, 10, -4 }, { -523, 10, -4 }, { -4118, 10, -3 }, { -5267, 10, -3 }, { 24545, 10, -4 }, { 35674, 10, -4 }, { 26189, 10, -4 }, { 38962, 10, -4 }, { 48448, 10, -4 }, { 50091, 10, -4 }, { -12531, 10, -4 }, { -10231, 10, -4 }, { -51117, 10, -4 }, { -22424, 10, -4 }, { -19185, 10, -4 }, { -36279, 10, -4 }, { -29467, 10, -4 }, { -63634, 10, -4 }, { -39837, 10, -4 }, { -60195, 10, -4 }, { 11246, 10, -4 }, { 34534, 10, -4 }, { 18078, 10, -4 } }, y { { 11441, 10, -4 }, { 18926, 10, -4 }, { -10046, 10, -4 }, { 2981, 10, -4 }, { -11335, 10, -4 }, { -9194, 10, -4 }, { -9654, 10, -4 }, { 2143, 10, -4 }, { -17746, 10, -4 }, { 834, 10, -4 }, { -1269, 10, -3 }, { 13845, 10, -4 }, { -31041, 10, -4 }, { 10683, 10, -4 }, { -5274, 10, -4 }, { 23781, 10, -4 }, { 22202, 10, -4 }, { -4552, 10, -4 }, { -9609, 10, -4 }, { 508, 10, -3 }, { 9657, 10, -4 }, { -5033, 10, -4 }, { 4602, 10, -4 }, { -10091, 10, -4 }, { -23446, 10, -4 }, { -14966, 10, -4 }, { 15235, 10, -4 }, { -31051, 10, -4 }, { -34036, 10, -4 }, { -3863, 10, -3 }, { 9464, 10, -4 }, { 32828, 10, -4 }, { 30047, 10, -4 }, { -16204, 10, -4 }, { -17116, 10, -4 }, { 9468, 10, -4 } }, z { { -7176, 10, -4 }, { -18677, 10, -4 }, { 14206, 10, -4 }, { -7173, 10, -4 }, { -9997, 10, -4 }, { 7395, 10, -4 }, { 2005, 10, -4 }, { 4045, 10, -4 }, { -6673, 10, -4 }, { -3598, 10, -4 }, { 8099, 10, -4 }, { 11683, 10, -4 }, { -12219, 10, -4 }, { -3986, 10, -4 }, { 1742, 10, -4 }, { 11391, 10, -4 }, { 3669, 10, -4 }, { 4114, 10, -4 }, { 10831, 10, -4 }, { -584, 10, -3 }, { -9076, 10, -4 }, { 7594, 10, -4 }, { -2358, 10, -4 }, { 1876, 10, -3 }, { 7558, 10, -4 }, { -16236, 10, -4 }, { 17751, 10, -4 }, { -16646, 10, -4 }, { -20017, 10, -4 }, { -4333, 10, -4 }, { -9994, 10, -4 }, { 1726, 10, -3 }, { 3588, 10, -4 }, { 14765, 10, -4 }, { 18608, 10, -4 }, { -11473, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035B13F400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 477515, 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 { 40687, 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 { "10411042 1 17839173358203256887", "10595046 47 18338233890125198438", "10906281 52 17894925040102458378", "10912923 1 18261105292620150690", "10937287 8 16910335243476895465", "11056379 131 18200877399946654359", "11089746 13 18409451418846508332", "11315181 36 18336263526237651869", "12107183 9 17906731406149786218", "12236239 1 18334292067661342466", "12390115 104 17631744751535658785", "12596602 18 17603873299385567169", "12616971 3 18040434386751009542", "13073987 5 18187086199681475986", "13167372 99 18187926136576641472", "13675066 3 14779266423114837530", "13690498 29 17772750704578684743", "14251764 18 18186802495379101577", "15064981 113 17987510416623856060", "15081414 286 16877946057894770452", "15183329 4 18412827967156831784", "1577012 14 18335139778067336976", "16992828 155 18116147779980700837", "17818456 19 18127407848173235954", "17844677 252 18130505348453573296", "19433438 15 18408040723262047735", "19489759 90 17846495928668721067", "20511986 3 18334844018092774912", "21033648 144 17604426426796099142", "21033648 29 15913318074858821994", "21033650 10 18057067781692641040", "22061861 79 15769780134919827268", "23081809 10 18261105288504570354", "23557571 272 17561090210636608609", "23559900 14 17774998020456419194", "24771293 8 18116150147245788404", "268830 7 17821723966170613204", "300161 21 18335137605241055648", "328310 630 17749962175505742668", "34797466 226 17346322656123300480", "397830 11 13335031563898225356", "4169191 19 17460037499555113796", "474 4 18114183008219005747", "497634 4 17677049165627019327", "5104073 3 17458626765632062440", "542803 24 18335137592097801442", "57724786 102 16950576505653689588", "6327066 14 18266737983732283285", "6328613 192 18335144215523291476", "633830 44 18040720264085601266", "9981440 41 18342741785015842307" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45489, 10, -2 }, { 1672, 10, -2 }, { 237, 10, -2 }, { 128, 10, -2 }, { 1551, 10, -2 }, { 35, 10, -2 }, { 5, 10, -2 }, { -681, 10, -2 }, { 176, 10, -2 }, { -366, 10, -2 }, { 32, 10, -2 }, { 86, 10, -2 }, { -1, 10, -2 }, { -285, 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 { 975101, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2567, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 61, 45, 21, 47, 57, 12, 43, 42, 68, 10, 32, 49, 63, 25, 13, 64, 62, 48, 2, 66, 50, 36, 58, 59, 34, 31, 6, 4, 38, 30, 51, 39, 11, 19, 8, 23, 26, 35, 33, 14, 46, 41, 69, 17, 22, 16, 65, 44, 67, 15, 24, 53, 20, 7, 60, 28, 9, 5, 37, 52, 55, 18, 54, 29, 40, 56, 27, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.08", "10 -0.15", "11 0.24", "12 -0.15", "13 0.18", "14 -0.15", "15 0.57", "16 -0.15", "17 -0.15", "18 0.12", "19 -0.15", "2 -0.19", "20 -0.15", "21 0.19", "22 0.19", "23 0.08", "26 0.27", "27 0.15", "3 -0.19", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "4 -0.57", "5 0.03", "6 -0.55", "7 -0.18", "9 -0.33" } }, { 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 { 4, 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 { "8", "1 1 hydrophobe", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "5 5 7 8 9 10 rings", "6 18 19 20 21 22 23 rings", "6 8 10 12 14 16 17 rings" } } }, count { heavy-atom 23, 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 3 } } }