PC-Compound ::= { id { id cid 6764301 }, 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, 40, 41, 42, 43, 44, 45, 46, 47 }, element { cl, o, o, o, n, n, n, n, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 19, 12, 20, 23, 9, 10, 12, 7, 13, 20, 39, 21, 23, 42, 14, 15, 29, 11, 16, 13, 17, 13, 30, 31, 32, 33, 34, 35, 18, 36, 19, 37, 19, 38, 21, 40, 41, 23, 24, 25, 26, 43, 27, 44, 28, 45, 28, 46, 47 }, order { single, double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 7, right 13, rtop 11, rbottom 12, parity any, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { -55852, 10, -4 }, { -14551, 10, -4 }, { 15858, 10, -4 }, { 35121, 10, -4 }, { -36817, 10, -4 }, { -995, 10, -3 }, { -11, 10, -3 }, { 355, 10, -2 }, { -43667, 10, -4 }, { -43127, 10, -4 }, { -34022, 10, -4 }, { -23422, 10, -4 }, { -21325, 10, -4 }, { -45428, 10, -4 }, { -36166, 10, -4 }, { -56308, 10, -4 }, { -37469, 10, -4 }, { -60084, 10, -4 }, { -5076, 10, -3 }, { 12598, 10, -4 }, { 22091, 10, -4 }, { 54969, 10, -4 }, { 41032, 10, -4 }, { 59109, 10, -4 }, { 63326, 10, -4 }, { 72196, 10, -4 }, { 76412, 10, -4 }, { 80847, 10, -4 }, { -53535, 10, -4 }, { -50628, 10, -4 }, { -35743, 10, -4 }, { -51265, 10, -4 }, { -34001, 10, -4 }, { -42327, 10, -4 }, { -2684, 10, -3 }, { -63652, 10, -4 }, { -30161, 10, -4 }, { -70417, 10, -4 }, { -1928, 10, -4 }, { 19336, 10, -4 }, { 21692, 10, -4 }, { 40623, 10, -4 }, { 52485, 10, -4 }, { 60371, 10, -4 }, { 75648, 10, -4 }, { 83178, 10, -4 }, { 91041, 10, -4 } }, y { { -41987, 10, -4 }, { 20109, 10, -4 }, { -15362, 10, -4 }, { 10487, 10, -4 }, { 13583, 10, -4 }, { -8123, 10, -4 }, { 937, 10, -4 }, { 4003, 10, -4 }, { 26139, 10, -4 }, { 1048, 10, -4 }, { -9247, 10, -4 }, { 12083, 10, -4 }, { -2854, 10, -4 }, { 29029, 10, -4 }, { 37423, 10, -4 }, { -18, 10, -2 }, { -22587, 10, -4 }, { -15265, 10, -4 }, { -25548, 10, -4 }, { -3563, 10, -4 }, { 7945, 10, -4 }, { 776, 10, -4 }, { 5613, 10, -4 }, { -3206, 10, -4 }, { 426, 10, -4 }, { -7745, 10, -4 }, { -4113, 10, -4 }, { -8199, 10, -4 }, { 25374, 10, -4 }, { 38551, 10, -4 }, { 2963, 10, -3 }, { 21246, 10, -4 }, { 35043, 10, -4 }, { 46494, 10, -4 }, { 40056, 10, -4 }, { 5946, 10, -4 }, { -3037, 10, -3 }, { -17701, 10, -4 }, { 10841, 10, -4 }, { 16698, 10, -4 }, { 1056, 10, -3 }, { -873, 10, -4 }, { -2964, 10, -4 }, { 3834, 10, -4 }, { -10935, 10, -4 }, { -4394, 10, -4 }, { -11718, 10, -4 } }, z { { -3691, 10, -4 }, { 4709, 10, -4 }, { 12704, 10, -4 }, { -11264, 10, -4 }, { -417, 10, -4 }, { 6405, 10, -4 }, { 8528, 10, -4 }, { 11009, 10, -4 }, { -2304, 10, -4 }, { -1638, 10, -4 }, { 733, 10, -4 }, { 2774, 10, -4 }, { 3593, 10, -4 }, { -17156, 10, -4 }, { 4664, 10, -4 }, { -4688, 10, -4 }, { 206, 10, -4 }, { -5289, 10, -4 }, { -2867, 10, -4 }, { 11651, 10, -4 }, { 14191, 10, -4 }, { -3416, 10, -4 }, { -1664, 10, -4 }, { -15958, 10, -4 }, { 7553, 10, -4 }, { -17604, 10, -4 }, { 5906, 10, -4 }, { -6673, 10, -4 }, { 2423, 10, -4 }, { -18656, 10, -4 }, { -22251, 10, -4 }, { -22168, 10, -4 }, { 15136, 10, -4 }, { 465, 10, -3 }, { -432, 10, -4 }, { -6562, 10, -4 }, { 2102, 10, -4 }, { -7666, 10, -4 }, { 809, 10, -3 }, { 8221, 10, -4 }, { 24807, 10, -4 }, { 18279, 10, -4 }, { -24559, 10, -4 }, { 1742, 10, -3 }, { -27395, 10, -4 }, { 14397, 10, -4 }, { -7957, 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 "0067370D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 875072, 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 { 50844, 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 18194680609006576155", "10595046 47 18334574663962049554", "10670039 82 18260827081454665820", "11056379 131 18410853279028742963", "11315621 246 18410290346155113695", "11524674 6 16415480488846882159", "11545043 162 18201718461795664872", "11991303 11 16226052257753550226", "12166972 35 18187649145604031268", "12342043 65 17916019247384182467", "12788726 201 18261379067195208347", "12954195 1 18413108347038208089", "13668630 136 17775011189485953638", "13673619 4 17987800838429004443", "13685833 64 16917072170373775690", "13690498 29 18341890835676511615", "13782708 43 17917428769693516622", "14856354 85 18336266838312227583", "15183329 4 17748829610041478678", "15419008 91 18129924729743954336", "15461852 350 18411141347165153846", "1577012 14 17749108855861701584", "15876981 60 18259991478640802213", "16992828 155 17169823384866883805", "18643901 69 18342740749991670151", "18681886 176 18336540612322353824", "18927931 339 18410012165523826811", "19427546 20 18333445427145186245", "2026 5 17775289352442149382", "21033650 10 18335425629658154825", "21267235 1 18337390552259707443", "21315759 40 17821721737547063762", "21623969 137 16558757814902645814", "22393880 68 18412537713182650504", "2297311 6 18412544345107897459", "2303208 19 17918274285619032818", "23081809 10 17531242838662559504", "23198884 109 17967817158490217722", "23559900 14 18201430368311521520", "25147074 1 17968364646503481834", "255183 451 17906728452172693863", "2838139 119 17167868543560583156", "335352 9 18410000041442651479", "3663271 9 10952047832665895020", "44880568 143 18341621391468121636", "46194498 28 18130507552178361056", "497634 4 18113329804618125599", "504579 68 18260818311368909023", "58902169 19 17675927599368084862", "6608658 132 17894627015868203213", "9689198 14 11458434540263163926", "999808 66 17632582672867413382" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54056, 10, -2 }, { 2236, 10, -2 }, { 345, 10, -2 }, { 131, 10, -2 }, { 3914, 10, -2 }, { 4, 10, -2 }, { -27, 10, -2 }, { -843, 10, -2 }, { -734, 10, -2 }, { -1073, 10, -2 }, { -55, 10, -2 }, { 163, 10, -2 }, { 22, 10, -2 }, { 71, 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 { 1159451, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2993, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 3, 6, 10, 8, 5, 9, 11, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "36", "1 -0.18", "10 0.12", "11 0.09", "12 0.63", "13 0.36", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.57", "20 0.57", "21 0.36", "22 0.09", "23 0.54", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.57", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.48", "6 -0.51", "7 -0.37", "8 -0.73", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "3 9 14 15 hydrophobe", "5 5 10 11 12 13 rings", "6 10 11 16 17 18 19 rings", "6 22 24 25 26 27 28 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 8 } }