PC-Compounds ::= { { id { id cid 6918942 }, 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 }, element { br, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16 }, aid2 { 16, 10, 12, 9, 25, 13, 28, 14, 17, 10, 14, 15, 14, 17, 27, 11, 12, 18, 11, 19, 20, 21, 13, 22, 23, 24, 16, 26, 17 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 3, top 12, bottom 11, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 11, bottom 7, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 13, bottom 9, below 22, parity counterclockwise, 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 }, conformers { { x { { -25992, 10, -4 }, { 16, 10, -1 }, { 37696, 10, -4 }, { 2395, 10, -3 }, { -11217, 10, -4 }, { -43771, 10, -4 }, { -4449, 10, -4 }, { -27324, 10, -4 }, { 3049, 10, -3 }, { 9558, 10, -4 }, { 16516, 10, -4 }, { 28094, 10, -4 }, { 25984, 10, -4 }, { -14035, 10, -4 }, { -8444, 10, -4 }, { -2117, 10, -3 }, { -31885, 10, -4 }, { 36091, 10, -4 }, { 10938, 10, -4 }, { 16051, 10, -4 }, { 11956, 10, -4 }, { 36076, 10, -4 }, { 34888, 10, -4 }, { 17398, 10, -4 }, { 33592, 10, -4 }, { -699, 10, -4 }, { -34395, 10, -4 }, { 22762, 10, -4 } }, y { { 28777, 10, -4 }, { 1927, 10, -4 }, { -16454, 10, -4 }, { 2865, 10, -3 }, { -28455, 10, -4 }, { 3497, 10, -4 }, { -6189, 10, -4 }, { -12374, 10, -4 }, { -5877, 10, -4 }, { -8985, 10, -4 }, { -10743, 10, -4 }, { 5331, 10, -4 }, { 18874, 10, -4 }, { -16541, 10, -4 }, { 7014, 10, -4 }, { 10922, 10, -4 }, { 626, 10, -4 }, { -2818, 10, -4 }, { -17921, 10, -4 }, { -21126, 10, -4 }, { -4403, 10, -4 }, { 6005, 10, -4 }, { 21695, 10, -4 }, { 18984, 10, -4 }, { -18388, 10, -4 }, { 14536, 10, -4 }, { -19668, 10, -4 }, { 3719, 10, -3 } }, z { { 3406, 10, -4 }, { -9763, 10, -4 }, { 1043, 10, -4 }, { -6134, 10, -4 }, { -3641, 10, -4 }, { 2009, 10, -4 }, { -1768, 10, -4 }, { -808, 10, -4 }, { 7324, 10, -4 }, { -3049, 10, -4 }, { 1035, 10, -3 }, { -2704, 10, -4 }, { 3938, 10, -4 }, { -2182, 10, -4 }, { -103, 10, -4 }, { 1201, 10, -4 }, { 88, 10, -3 }, { 16198, 10, -4 }, { -9253, 10, -4 }, { 13784, 10, -4 }, { 18048, 10, -4 }, { -10181, 10, -4 }, { 9654, 10, -4 }, { 10696, 10, -4 }, { -7551, 10, -4 }, { 14, 10, -3 }, { -1079, 10, -4 }, { -1636, 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 "0069931E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 41584, 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 { 55827, 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 { "10608611 8 18341610412597399768", "10967382 1 18267021846013925837", "12251169 10 18409442583718608490", "12403260 363 18340477877314114501", "12932764 1 17603853507938831198", "13140716 1 18337387265707736907", "13538477 17 18335979860790989327", "14144814 61 18410009905700771882", "14178342 30 18266719407708461074", "14787075 74 16960977022016136786", "15442244 35 18410290268629131920", "15536298 74 18412825819836727120", "15669948 3 18199185264082630231", "15775835 57 18335144219237633276", "16945 1 18411983554784619167", "17802600 8 18410006602934542985", "1813 80 17097496385111038210", "18186145 218 17916313731711161513", "20510252 161 18272933791435443745", "20559304 39 18408604734430827504", "20671657 1 18335991934376815580", "21501502 16 18269269230432360806", "21524375 3 18263927640147311367", "22094290 62 18410572873066138392", "22445834 79 18114455652532043674", "2255824 54 17967814959836454650", "22854114 111 18261109698929418608", "23402539 116 18272075072869767031", "23557571 272 17701538635156076138", "23559900 14 18272087197462385502", "2748010 2 17908706129054078159", "350125 39 18338239267166043417", "44154327 71 18337960102950322813", "474 4 17678459886052518068", "6333272 397 18411700959206351729", "69090 78 18341607114347450503", "7097593 13 18116421566596029874", "7364860 26 18412544332085747942", "74978 22 18410292519076080430", "7832392 63 18337950091560429760", "9709674 26 18413393141598007175", "9981440 41 17758394463360274112" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31649, 10, -2 }, { 646, 10, -2 }, { 293, 10, -2 }, { 8, 10, -1 }, { 86, 10, -2 }, { 113, 10, -2 }, { -6, 10, -2 }, { 113, 10, -2 }, { -67, 10, -2 }, { 44, 10, -2 }, { 19, 10, -2 }, { -32, 10, -2 }, { 4, 10, -2 }, { -61, 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 { 651331, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1849, 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, 10, 14, 13, 9, 7, 15, 5, 4, 12, 3, 6, 8, 11, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.11", "10 0.58", "12 0.28", "13 0.28", "14 0.69", "15 -0.04", "16 0.12", "17 0.62", "2 -0.56", "25 0.4", "26 0.15", "27 0.37", "28 0.4", "3 -0.68", "4 -0.68", "5 -0.57", "6 -0.57", "7 -0.47", "8 -0.49", "9 0.28" } }, { 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 { 3, 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 { "11", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "5 2 9 10 11 12 rings", "6 7 8 14 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }