PC-Compounds ::= { { id { id cid 448042 }, 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 }, element { o, n, n, n, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18 }, aid2 { 12, 11, 33, 34, 12, 14, 35, 17, 18, 6, 7, 11, 19, 9, 20, 21, 10, 22, 23, 9, 10, 12, 24, 25, 26, 27, 28, 13, 29, 30, 31, 32, 15, 16, 17, 36, 18, 37, 38, 39 }, order { double, single, single, 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, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 5, bottom 13, below 29, 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 }, conformers { { x { { -8301, 10, -4 }, { 55467, 10, -4 }, { -16323, 10, -4 }, { -57767, 10, -4 }, { 36172, 10, -4 }, { 3033, 10, -3 }, { 27174, 10, -4 }, { 7048, 10, -4 }, { 15968, 10, -4 }, { 12807, 10, -4 }, { 50349, 10, -4 }, { -6671, 10, -4 }, { 59542, 10, -4 }, { -30319, 10, -4 }, { -3843, 10, -3 }, { -35614, 10, -4 }, { -52061, 10, -4 }, { -49372, 10, -4 }, { 36489, 10, -4 }, { 30576, 10, -4 }, { 36185, 10, -4 }, { 30712, 10, -4 }, { 27216, 10, -4 }, { 646, 10, -3 }, { 16085, 10, -4 }, { 11965, 10, -4 }, { 6624, 10, -4 }, { 12533, 10, -4 }, { 50294, 10, -4 }, { 57121, 10, -4 }, { 59089, 10, -4 }, { 69968, 10, -4 }, { 65366, 10, -4 }, { 50897, 10, -4 }, { -13179, 10, -4 }, { -34463, 10, -4 }, { -30014, 10, -4 }, { -58974, 10, -4 }, { -54163, 10, -4 } }, y { { -15602, 10, -4 }, { 1361, 10, -3 }, { 3329, 10, -4 }, { 1218, 10, -4 }, { -4, 10, -4 }, { -9553, 10, -4 }, { 12297, 10, -4 }, { -1235, 10, -4 }, { -13511, 10, -4 }, { 8339, 10, -4 }, { 4201, 10, -4 }, { -5496, 10, -4 }, { -7925, 10, -4 }, { 2619, 10, -4 }, { 12377, 10, -4 }, { -7822, 10, -4 }, { 11226, 10, -4 }, { -8068, 10, -4 }, { -5348, 10, -4 }, { -4865, 10, -4 }, { -18781, 10, -4 }, { 18698, 10, -4 }, { 18374, 10, -4 }, { 3954, 10, -4 }, { -19634, 10, -4 }, { -19899, 10, -4 }, { 17376, 10, -4 }, { 3687, 10, -4 }, { 9284, 10, -4 }, { -14131, 10, -4 }, { -14171, 10, -4 }, { -4792, 10, -4 }, { 15364, 10, -4 }, { 22655, 10, -4 }, { 11334, 10, -4 }, { 20652, 10, -4 }, { -15827, 10, -4 }, { 18569, 10, -4 }, { -16005, 10, -4 } }, z { { -7421, 10, -4 }, { -7825, 10, -4 }, { 4021, 10, -4 }, { -1787, 10, -4 }, { -1715, 10, -4 }, { 8782, 10, -4 }, { -3519, 10, -4 }, { 3578, 10, -4 }, { 5425, 10, -4 }, { -6859, 10, -4 }, { 2118, 10, -4 }, { -66, 10, -3 }, { 3177, 10, -4 }, { 2055, 10, -4 }, { 7492, 10, -4 }, { -5259, 10, -4 }, { 5289, 10, -4 }, { -6891, 10, -4 }, { -11325, 10, -4 }, { 18701, 10, -4 }, { 9432, 10, -4 }, { -11673, 10, -4 }, { 5621, 10, -4 }, { 13242, 10, -4 }, { -3689, 10, -4 }, { 13396, 10, -4 }, { -7531, 10, -4 }, { -16802, 10, -4 }, { 11842, 10, -4 }, { 11856, 10, -4 }, { -5814, 10, -4 }, { 45, 10, -2 }, { -612, 10, -3 }, { -6759, 10, -4 }, { 9464, 10, -4 }, { 13266, 10, -4 }, { -9827, 10, -4 }, { 9295, 10, -4 }, { -12531, 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 "0006D62A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 393796, 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 { 35521, 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 { "10354089 29 18187086148051957016", "10688039 33 16805318868982931148", "10912923 1 18409725141000840795", "11089746 13 18342172289225689616", "11287383 113 15697994167187181866", "12107183 9 17618221706878639273", "12236239 1 18411136939399846247", "12507557 5 17967537895764835093", "12916748 109 18202009819412709753", "13533116 47 16515955974817090840", "14123238 8 18410854364916789064", "1420 363 15719112439835277010", "14251718 22 17989204867031594347", "14386348 63 15791732988158503889", "14528608 73 18412262865340386164", "14573314 32 16917075434089861300", "15048467 5 18412825807173507792", "17834072 33 18342455962972227204", "17834076 25 18412261731231552378", "18785283 64 15720537510269024756", "19489759 90 17847061077872121361", "200 152 18410571795208721185", "20279233 1 15864073152664142187", "20281389 69 18410290306904503776", "20645477 70 17676759869272068482", "21033648 29 16660910162826014725", "21054139 6 18340759438116928967", "21267235 1 18411425024669043467", "21641784 216 17023478434533022940", "2297311 6 16917072170373645865", "23402539 116 17918269857286197845", "23402655 69 18411698789889210071", "23536379 177 18059857246908044266", "23557571 272 16773803567137809009", "23559900 14 17489581311545051961", "26918003 58 17022626373019064825", "2916195 48 17560792256081341288", "29717793 49 18272655632479232750", "300161 21 18410005520860928977", "3004659 81 18130229264399771470", "34797466 226 16916792941554392248", "3545911 37 18334576850079284635", "4214541 1 18342174466789776881", "42630746 31 18335421236550266482", "42788 4 18413107260057917624", "474 4 18041001794764705964", "4990 188 17418098714933370662", "5104073 3 18040996310555537536", "542803 24 18342739619602491601", "54446538 1 18413106165015687769", "7495541 125 16558743576553283338" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34962, 10, -2 }, { 1442, 10, -2 }, { 139, 10, -2 }, { 87, 10, -2 }, { 1, 10, -2 }, { 1, 10, -2 }, { -1, 10, -2 }, { 215, 10, -2 }, { 13, 10, -2 }, { -24, 10, -2 }, { 5, 10, -2 }, { 5, 10, -2 }, { 0, 10, 0 }, { -136, 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 { 723304, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1972, 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, 58, 54, 61, 2, 55, 43, 42, 59, 53, 34, 47, 50, 19, 37, 44, 49, 30, 57, 20, 39, 18, 35, 56, 25, 38, 28, 21, 41, 31, 13, 33, 12, 24, 36, 6, 26, 17, 5, 46, 60, 4, 15, 40, 48, 14, 52, 45, 32, 51, 29, 3, 27, 16, 22, 10, 9, 23, 7, 11, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.57", "11 0.27", "12 0.57", "14 0.12", "15 -0.15", "16 -0.15", "17 0.16", "18 0.16", "2 -0.99", "3 -0.55", "33 0.36", "34 0.36", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "8 0.06" } }, { 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 { "7", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 donor", "1 4 acceptor", "6 4 14 15 16 17 18 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }