PC-Compounds ::= { { id { id cid 28806639 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14 }, aid2 { 7, 9, 19, 6, 29, 30, 4, 5, 9, 6, 15, 16, 7, 8, 10, 17, 11, 12, 14, 18, 20, 21, 22, 13, 23, 13, 24, 25, 26, 27, 28 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 10, bottom 4, below 17, 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, 29, 30 }, conformers { { x { { 10355, 10, -4 }, { -37179, 10, -4 }, { -574, 10, -3 }, { -18947, 10, -4 }, { 6194, 10, -4 }, { -27073, 10, -4 }, { 16136, 10, -4 }, { 9501, 10, -4 }, { -2864, 10, -4 }, { -34147, 10, -4 }, { 29274, 10, -4 }, { 22601, 10, -4 }, { 32319, 10, -4 }, { -43, 10, -3 }, { -17585, 10, -4 }, { -24948, 10, -4 }, { -20433, 10, -4 }, { -902, 10, -3 }, { 15178, 10, -4 }, { -4116, 10, -3 }, { -39778, 10, -4 }, { -26914, 10, -4 }, { 36847, 10, -4 }, { 25404, 10, -4 }, { 42431, 10, -4 }, { -5058, 10, -4 }, { -8028, 10, -4 }, { 4402, 10, -4 }, { -32599, 10, -4 }, { -421, 10, -2 } }, y { { -22331, 10, -4 }, { 12956, 10, -4 }, { -7622, 10, -4 }, { -1916, 10, -4 }, { -447, 10, -4 }, { 324, 10, -3 }, { -991, 10, -3 }, { 13231, 10, -4 }, { -2105, 10, -3 }, { -8103, 10, -4 }, { -6364, 10, -4 }, { 16926, 10, -4 }, { 7263, 10, -4 }, { 24126, 10, -4 }, { 6099, 10, -4 }, { -9423, 10, -4 }, { 8187, 10, -4 }, { -29818, 10, -4 }, { -31119, 10, -4 }, { -13422, 10, -4 }, { -4284, 10, -4 }, { -15383, 10, -4 }, { -13879, 10, -4 }, { 27415, 10, -4 }, { 10354, 10, -4 }, { 23, 10, -1 }, { 24446, 10, -4 }, { 33969, 10, -4 }, { 20928, 10, -4 }, { 16615, 10, -4 } }, z { { -813, 10, -4 }, { -419, 10, -4 }, { -497, 10, -3 }, { -832, 10, -3 }, { -2035, 10, -4 }, { 3869, 10, -4 }, { 538, 10, -4 }, { -1316, 10, -4 }, { -4136, 10, -4 }, { 11284, 10, -4 }, { 3806, 10, -4 }, { 1945, 10, -4 }, { 4463, 10, -4 }, { -3896, 10, -4 }, { -15659, 10, -4 }, { -13658, 10, -4 }, { 11029, 10, -4 }, { -5597, 10, -4 }, { 472, 10, -4 }, { 4755, 10, -4 }, { 19877, 10, -4 }, { 15099, 10, -4 }, { 5768, 10, -4 }, { 2578, 10, -4 }, { 6981, 10, -4 }, { -13727, 10, -4 }, { 3925, 10, -4 }, { -3952, 10, -4 }, { -482, 10, -3 }, { 7723, 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 "01B78DEF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 187074, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30538, 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 { "10219947 1 18410854356321566737", "10465860 228 18129109935085574713", "10967382 1 18339637845803132580", "10980938 120 18410857672041619975", "11086676 242 18262226725723939392", "11132069 177 18201144508251744336", "11471102 20 18338790126638450405", "11471102 22 18335150803401289003", "11680986 33 17547838669266253602", "12202030 40 14853256945914995266", "12251169 10 18262242234814012731", "12382932 28 18409167684278740937", "12491281 212 18267865162958325744", "12696612 119 18335989778023157861", "13140716 1 18338223977419787834", "13172582 1 18410285934801375884", "15309172 13 18411418444515336923", "15775835 57 17989208174467752745", "161256 15 18198065768256576726", "16945 1 18339066125880005190", "17844478 74 17894908537914967285", "18186145 218 17989214766968102374", "193761 8 17691119336553639300", "21501502 16 18049721020925964086", "21524375 3 18129382759945630943", "2334 1 18122334946451740582", "23463225 33 18407757045125278828", "23493267 7 17459455668091579828", "2748010 2 17908127794896983286", "528886 8 18340196475272609730", "63268167 104 18344143691698444385", "8809292 202 18115030680059789923" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27815, 10, -2 }, { 522, 10, -2 }, { 232, 10, -2 }, { 84, 10, -2 }, { 264, 10, -2 }, { 12, 10, -2 }, { -6, 10, -2 }, { 103, 10, -2 }, { -157, 10, -2 }, { -4, 10, -1 }, { 26, 10, -2 }, { 37, 10, -2 }, { -7, 10, -2 }, { 16, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 592603, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1572, 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 "2010.05.05" }, value ivec { 1, 6, 3, 4, 5, 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 { "19", "1 0.03", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.14", "18 0.15", "19 0.27", "2 -0.99", "23 0.15", "24 0.15", "25 0.15", "29 0.36", "3 -0.18", "30 0.36", "4 0.18", "6 0.27", "7 -0.15", "8 -0.14", "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 { 2, 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 { "6", "1 1 cation", "1 1 donor", "1 2 cation", "1 2 donor", "5 1 3 5 7 9 rings", "6 5 7 8 11 12 13 rings" } } }, count { heavy-atom 14, 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 1 } } }