PC-Compounds ::= { { id { id cid 3672772 }, 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, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 2, 7, 8, 5, 7, 6, 8, 31, 32, 9, 11, 10, 12, 13, 15, 16, 14, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 3, bottom 9, below 11, parity any, type tetrahedral }, tetrahedral { center 8, above 2, top 4, bottom 10, below 12, parity any, 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 }, conformers { { x { { 6468, 10, -4 }, { -4355, 10, -4 }, { 18929, 10, -4 }, { -1888, 10, -3 }, { 171, 10, -2 }, { -31286, 10, -4 }, { 18672, 10, -4 }, { -16595, 10, -4 }, { 30292, 10, -4 }, { -27849, 10, -4 }, { 20602, 10, -4 }, { -15411, 10, -4 }, { 31928, 10, -4 }, { -29616, 10, -4 }, { 39705, 10, -4 }, { 28717, 10, -4 }, { -3742, 10, -3 }, { -25635, 10, -4 }, { 19081, 10, -4 }, { 13445, 10, -4 }, { 3057, 10, -3 }, { -8383, 10, -4 }, { -25009, 10, -4 }, { -1185, 10, -3 }, { 22724, 10, -4 }, { 3986, 10, -3 }, { 34733, 10, -4 }, { -37633, 10, -4 }, { -32289, 10, -4 }, { -20476, 10, -4 }, { 7516, 10, -4 }, { -36637, 10, -4 } }, y { { 4067, 10, -4 }, { -311, 10, -3 }, { -16544, 10, -4 }, { 3309, 10, -4 }, { -16857, 10, -4 }, { 10424, 10, -4 }, { -2695, 10, -4 }, { 3704, 10, -4 }, { 4576, 10, -4 }, { -3668, 10, -4 }, { -2459, 10, -4 }, { 18162, 10, -4 }, { 19239, 10, -4 }, { -18146, 10, -4 }, { -76, 10, -3 }, { 4294, 10, -4 }, { 1507, 10, -4 }, { -3692, 10, -4 }, { 7553, 10, -4 }, { -9113, 10, -4 }, { -606, 10, -3 }, { 23924, 10, -4 }, { 23409, 10, -4 }, { 18497, 10, -4 }, { 24885, 10, -4 }, { 2379, 10, -3 }, { 20366, 10, -4 }, { -22885, 10, -4 }, { -18766, 10, -4 }, { -2395, 10, -3 }, { -1849, 10, -3 }, { 2492, 10, -4 } }, z { { -99, 10, -3 }, { 5712, 10, -4 }, { -1522, 10, -4 }, { -11885, 10, -4 }, { -15964, 10, -4 }, { -14555, 10, -4 }, { 2411, 10, -4 }, { 2276, 10, -4 }, { -4701, 10, -4 }, { 9842, 10, -4 }, { 17611, 10, -4 }, { 729, 10, -3 }, { -901, 10, -4 }, { 5374, 10, -4 }, { -288, 10, -3 }, { -15556, 10, -4 }, { 8505, 10, -4 }, { 2059, 10, -3 }, { 21765, 10, -4 }, { 2258, 10, -3 }, { 20382, 10, -4 }, { 117, 10, -3 }, { 6741, 10, -4 }, { 17644, 10, -4 }, { -2673, 10, -4 }, { -6924, 10, -4 }, { 9611, 10, -4 }, { 11132, 10, -4 }, { -5217, 10, -4 }, { 6964, 10, -4 }, { -15705, 10, -4 }, { -16277, 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 "00380AC400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 207537, 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 { 10149, 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 { "107287 299 18060145366035761410", "12897270 3 18342178881757850264", "12932764 1 17531253811591915497", "14252887 29 18119555325248866619", "15310529 11 17988655063983641689", "15775835 57 17240763943303180968", "16945 1 17917984005632135648", "18522851 12 16272219586555289487", "19973954 147 18340776927054504856", "20082192 1 18263361404195762304", "20449540 30 18261960751200251781", "21160774 45 18055911241204564751", "21524375 3 17899988415465385948", "23557571 272 18040159530218824957", "25610 137 18268157620018985689", "3248919 1 18341888546063011641", "369184 2 17458341918752595881", "74978 22 18116712915475174218", "8030462 33 17846493699422497304" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2529, 10, -1 }, { 574, 10, -2 }, { 186, 10, -2 }, { 136, 10, -2 }, { 16, 10, -2 }, { 0, 10, 0 }, { -8, 10, -2 }, { -51, 10, -2 }, { -28, 10, -2 }, { -1, 10, -2 }, { -19, 10, -2 }, { 4, 10, -2 }, { 15, 10, -2 }, { 59, 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 { 467969, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1602, 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, 17, 80, 93, 82, 69, 28, 85, 88, 87, 97, 65, 75, 20, 10, 34, 105, 8, 71, 83, 78, 68, 79, 12, 30, 74, 102, 2, 101, 16, 66, 89, 4, 70, 29, 38, 3, 72, 95, 48, 42, 84, 50, 53, 9, 99, 96, 49, 92, 7, 59, 47, 11, 91, 103, 62, 81, 35, 46, 33, 27, 14, 36, 57, 21, 94, 100, 51, 25, 41, 86, 22, 54, 64, 56, 13, 106, 5, 19, 98, 26, 39, 61, 90, 63, 32, 31, 73, 104, 24, 15, 60, 44, 58, 18, 77, 55, 6, 37, 23, 76, 52, 40, 45, 67, 43 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 -0.28", "2 -0.28", "3 -0.28", "31 0.4", "32 0.4", "4 -0.28", "5 -0.4", "6 -0.4", "7 0.56", "8 0.56" } }, { 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 { 7, 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 { "2", "1 13 hydrophobe", "1 14 hydrophobe" } } }, count { heavy-atom 14, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }