PC-Compounds ::= { { id { id cid 6603945 }, 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 }, element { s, o, o, o, o, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 14, 14, 14 }, aid2 { 7, 8, 12, 26, 12, 13, 7, 9, 13, 22, 9, 10, 11, 12, 15, 16, 17, 18, 19, 20, 21, 14, 23, 24, 25 }, order { single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 12, bottom 8, below 15, 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 }, conformers { { x { { 23808, 10, -4 }, { 1245, 10, -3 }, { -2699, 10, -4 }, { -20657, 10, -4 }, { 33274, 10, -4 }, { -16156, 10, -4 }, { 22192, 10, -4 }, { 5582, 10, -4 }, { -1787, 10, -4 }, { 279, 10, -3 }, { 2124, 10, -4 }, { 2286, 10, -4 }, { -24351, 10, -4 }, { -38856, 10, -4 }, { -115, 10, -4 }, { -7908, 10, -4 }, { 6028, 10, -4 }, { 7902, 10, -4 }, { 8567, 10, -4 }, { -8147, 10, -4 }, { 2641, 10, -4 }, { -20288, 10, -4 }, { -41523, 10, -4 }, { -45116, 10, -4 }, { -4068, 10, -3 }, { 15103, 10, -4 } }, y { { -2341, 10, -4 }, { 18843, 10, -4 }, { 27369, 10, -4 }, { -1649, 10, -3 }, { -12714, 10, -4 }, { 3675, 10, -4 }, { -11293, 10, -4 }, { -3486, 10, -4 }, { 3215, 10, -4 }, { 3974, 10, -4 }, { -1835, 10, -3 }, { 17689, 10, -4 }, { -6344, 10, -4 }, { -3746, 10, -4 }, { -2165, 10, -4 }, { 391, 10, -3 }, { 14434, 10, -4 }, { -792, 10, -4 }, { -23216, 10, -4 }, { -19435, 10, -4 }, { -24118, 10, -4 }, { 11491, 10, -4 }, { 6532, 10, -4 }, { -10571, 10, -4 }, { -5375, 10, -4 }, { 28193, 10, -4 } }, z { { 7443, 10, -4 }, { -12815, 10, -4 }, { 1736, 10, -4 }, { -10705, 10, -4 }, { -123, 10, -2 }, { -8, 10, -3 }, { -7036, 10, -4 }, { 10303, 10, -4 }, { -1578, 10, -4 }, { 23452, 10, -4 }, { 12086, 10, -4 }, { -3875, 10, -4 }, { -4842, 10, -4 }, { -179, 10, -3 }, { -10983, 10, -4 }, { 25837, 10, -4 }, { 23178, 10, -4 }, { 31911, 10, -4 }, { 19512, 10, -4 }, { 15778, 10, -4 }, { 2795, 10, -4 }, { 4941, 10, -4 }, { -4417, 10, -4 }, { -7606, 10, -4 }, { 8867, 10, -4 }, { -14146, 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 "0064C4A900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 370478, 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 { 30506, 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 { "10353120 184 18259982652303094783", "12423570 1 13554905202754860448", "13380536 305 18040995193468394411", "14120999 15 17968100785082325300", "14128692 85 18272091620962085366", "14817 1 14822853585196282648", "16945 1 18127402359051829626", "20233049 118 17532627110431724247", "20339313 130 18412547643294523627", "20645477 70 18121483912073907855", "20711985 344 18125429813780066357", "20820808 20 15574712473868476735", "21524375 3 17035549195057744333", "22112679 90 17753036216236963024", "228727 97 17895480206825975146", "23382010 3 16588598615734993958", "23402539 116 18261662702271436186", "23419403 2 13309698085158729400", "23557571 272 18340193095423472296", "3060560 45 17969761120971462503", "4369600 1 18187069672473150050", "449060 23 18343010095284222743", "535629 181 17970365744897091694", "59915604 170 17894642452148787478", "68419 9 17246379003352543440", "7364860 26 18055343897625978897" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25852, 10, -2 }, { 426, 10, -2 }, { 214, 10, -2 }, { 156, 10, -2 }, { 247, 10, -2 }, { 119, 10, -2 }, { -62, 10, -2 }, { -192, 10, -2 }, { 167, 10, -2 }, { -4, 10, -1 }, { 28, 10, -2 }, { -79, 10, -2 }, { -23, 10, -2 }, { -6, 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 { 49032, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1608, 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, 27, 8, 19, 10, 16, 31, 33, 17, 34, 13, 9, 26, 7, 32, 14, 15, 11, 30, 25, 24, 29, 28, 3, 18, 12, 4, 6, 5, 22, 21, 2, 20, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.04", "12 0.66", "13 0.57", "14 0.06", "2 -0.65", "22 0.37", "26 0.5", "3 -0.57", "4 -0.57", "5 -0.16", "6 -0.73", "7 -0.03", "8 0.23", "9 0.36" } }, { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "3 2 3 12 anion", "3 8 10 11 hydrophobe" } } }, 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 2 } } }