PC-Compounds ::= { { id { id cid 46495021 }, 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 }, element { o, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 3, value -1 }, { aid 6, value 1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 17, 6, 7, 6, 7, 12, 13, 9, 17, 27, 19, 18, 23, 14, 15, 17, 15, 16, 14, 16, 24, 25, 26, 19, 20, 28, 21, 29, 22, 30, 23, 31, 32 }, order { double, single, single, double, double, single, single, single, single, single, double, single, double, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { planar { left 9, ltop -1, lbottom 8, right 19, rtop 28, rbottom 18, parity opposite, 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 }, conformers { { x { { 1813, 10, -4 }, { -23315, 10, -4 }, { -45511, 10, -4 }, { -44642, 10, -4 }, { -59902, 10, -4 }, { -32787, 10, -4 }, { -48188, 10, -4 }, { 9699, 10, -4 }, { 2263, 10, -3 }, { 49522, 10, -4 }, { -14162, 10, -4 }, { -30001, 10, -4 }, { -37631, 10, -4 }, { -24528, 10, -4 }, { -16898, 10, -4 }, { -40368, 10, -4 }, { -497, 10, -4 }, { 45693, 10, -4 }, { 31152, 10, -4 }, { 54506, 10, -4 }, { 68125, 10, -4 }, { 72453, 10, -4 }, { 62838, 10, -4 }, { -2222, 10, -3 }, { -8905, 10, -4 }, { -50585, 10, -4 }, { 795, 10, -3 }, { 27933, 10, -4 }, { 51043, 10, -4 }, { 75354, 10, -4 }, { 8302, 10, -3 }, { 65694, 10, -4 } }, y { { 20607, 10, -4 }, { -35577, 10, -4 }, { 30736, 10, -4 }, { -31405, 10, -4 }, { 14189, 10, -4 }, { -27532, 10, -4 }, { 18483, 10, -4 }, { 594, 10, -4 }, { 4366, 10, -4 }, { 9666, 10, -4 }, { 4597, 10, -4 }, { -13614, 10, -4 }, { 9186, 10, -4 }, { 13727, 10, -4 }, { -9074, 10, -4 }, { -4485, 10, -4 }, { 9328, 10, -4 }, { -2297, 10, -4 }, { -4554, 10, -4 }, { -12102, 10, -4 }, { -9457, 10, -4 }, { 2738, 10, -4 }, { 11878, 10, -4 }, { 24351, 10, -4 }, { -16202, 10, -4 }, { -8025, 10, -4 }, { -8464, 10, -4 }, { -14323, 10, -4 }, { -21589, 10, -4 }, { -16885, 10, -4 }, { 5016, 10, -4 }, { 21535, 10, -4 } }, z { { -8346, 10, -4 }, { -3183, 10, -4 }, { 3642, 10, -4 }, { -69, 10, -4 }, { 4628, 10, -4 }, { -1441, 10, -4 }, { 3302, 10, -4 }, { 207, 10, -4 }, { -1187, 10, -4 }, { -3046, 10, -4 }, { -2074, 10, -4 }, { -1007, 10, -4 }, { 1355, 10, -4 }, { -145, 10, -4 }, { -2505, 10, -4 }, { 923, 10, -4 }, { -3629, 10, -4 }, { 1953, 10, -4 }, { 2702, 10, -4 }, { 6217, 10, -4 }, { 5292, 10, -4 }, { 204, 10, -4 }, { -3792, 10, -4 }, { 217, 10, -4 }, { -4331, 10, -4 }, { 209, 10, -3 }, { 4434, 10, -4 }, { 677, 10, -3 }, { 10175, 10, -4 }, { 8531, 10, -4 }, { -607, 10, -4 }, { -7831, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C5752D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 701509, 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 { 61075, 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 { "10319926 262 18271794748870510472", "10411042 1 18051692445987437503", "10595046 47 18335139847578033028", "11045977 3 17988636419836805584", "11315181 36 18334011726350146172", "11524674 6 17561360673480950254", "11545043 162 18060414755037727178", "12107183 9 18048027481299309378", "12236239 1 18260550026568781060", "12616971 3 17458350753753486196", "13167823 11 18335416885764102978", "14251764 18 18411420605226882105", "14844126 61 18339081592258185659", "14866123 147 18409451427626743563", "15021287 119 17313110747796948597", "15042514 8 18337114574994018875", "15250474 111 18262221275653852498", "15348495 7 18201148940979955544", "15537594 2 17822006480561272874", "15849732 13 17894915105547840405", "16110190 28 18408044009112333516", "17093844 174 18409443691662084512", "17492 89 18048315836639320515", "17844677 252 18341055228435512104", "19141452 34 18408604747004616596", "20681677 155 18335420149237407450", "21236236 1 18410574015279960979", "21267235 1 18335143154196870971", "220451 1 18186522086387782106", "22950370 63 18335137609773536188", "23081809 10 18040436620756417830", "23402539 116 18334572456364657638", "23522609 53 17969527973362698188", "23559900 14 18270109231536109465", "23622692 118 18267582597318586391", "25147074 1 18042135399742748885", "335352 9 18410289247065251847", "4073 2 18187369861450752570", "4214541 1 18411135844473427048", "5104073 3 18340196471431349696", "5364581 5 18056181695590755912", "5486654 36 18041005097911035635", "559249 180 18335417972063703203", "58260988 114 16733564813732715859", "59755656 520 18409162187021295311", "6327066 14 18190454953634512021", "67856867 119 18262241144214540916", "7226269 152 17988362568511720817", "7495541 125 18271522092089477080" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41908, 10, -2 }, { 1803, 10, -2 }, { 29, 10, -1 }, { 68, 10, -2 }, { 2505, 10, -2 }, { 181, 10, -2 }, { 0, 10, 0 }, { -15, 10, -1 }, { -227, 10, -2 }, { -584, 10, -2 }, { 13, 10, -2 }, { 18, 10, -2 }, { -6, 10, -2 }, { -127, 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 { 901105, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2299, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.07.16" }, value ivec { 1, 5, 4, 8, 3, 6, 7, 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 { "32", "1 -0.57", "10 -0.62", "11 0.09", "12 0.13", "13 0.13", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.54", "18 0.4", "19 0.3", "2 -0.52", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.16", "24 0.15", "25 0.15", "26 0.15", "27 0.37", "28 0.06", "29 0.15", "3 -0.52", "30 0.15", "31 0.15", "32 0.15", "4 -0.52", "5 -0.52", "6 0.91", "7 0.91", "8 -0.37", "9 -0.51" } }, { 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 { 6, 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 { "12", "1 1 acceptor", "1 10 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "1 9 acceptor", "6 10 18 20 21 22 23 rings", "6 11 12 13 14 15 16 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }