PC-Compounds ::= { { id { id cid 57704514 }, 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 }, element { o, o, o, o, o, n, n, n, n, c, 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, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16 }, aid2 { 12, 13, 10, 24, 11, 25, 14, 27, 15, 13, 15, 16, 15, 17, 16, 17, 17, 28, 29, 11, 13, 18, 12, 19, 14, 21, 20, 22, 23, 26 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 11, bottom 13, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 10, bottom 12, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 14, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 6, bottom 10, below 20, 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 }, conformers { { x { { -12587, 10, -4 }, { -1075, 10, -3 }, { -32995, 10, -4 }, { -33184, 10, -4 }, { 18003, 10, -4 }, { 8581, 10, -4 }, { 32034, 10, -4 }, { 2303, 10, -3 }, { 46215, 10, -4 }, { -11659, 10, -4 }, { -25996, 10, -4 }, { -24079, 10, -4 }, { -4932, 10, -4 }, { -36034, 10, -4 }, { 19484, 10, -4 }, { 11248, 10, -4 }, { 33622, 10, -4 }, { -7656, 10, -4 }, { -31423, 10, -4 }, { -5169, 10, -4 }, { -21715, 10, -4 }, { -37977, 10, -4 }, { -44994, 10, -4 }, { -14498, 10, -4 }, { -28177, 10, -4 }, { 2496, 10, -4 }, { -40979, 10, -4 }, { 47683, 10, -4 }, { 54384, 10, -4 } }, y { { 77, 10, -2 }, { -2714, 10, -3 }, { -11622, 10, -4 }, { 26972, 10, -4 }, { -8895, 10, -4 }, { -1273, 10, -4 }, { -326, 10, -4 }, { 7656, 10, -4 }, { 8466, 10, -4 }, { -13511, 10, -4 }, { -8727, 10, -4 }, { 623, 10, -3 }, { -4444, 10, -4 }, { 13137, 10, -4 }, { -3794, 10, -4 }, { 4473, 10, -4 }, { 5097, 10, -4 }, { -1276, 10, -3 }, { -13247, 10, -4 }, { -8879, 10, -4 }, { 11153, 10, -4 }, { 9213, 10, -4 }, { 11931, 10, -4 }, { -28145, 10, -4 }, { -7615, 10, -4 }, { 6509, 10, -4 }, { 31138, 10, -4 }, { 12681, 10, -4 }, { 6829, 10, -4 } }, z { { 6647, 10, -4 }, { -379, 10, -4 }, { -1554, 10, -3 }, { 5738, 10, -4 }, { 22001, 10, -4 }, { 2412, 10, -4 }, { 632, 10, -3 }, { -13949, 10, -4 }, { -9817, 10, -4 }, { -4115, 10, -4 }, { -3594, 10, -4 }, { -1845, 10, -4 }, { 607, 10, -3 }, { 4459, 10, -4 }, { 10894, 10, -4 }, { -9828, 10, -4 }, { -5473, 10, -4 }, { -14269, 10, -4 }, { 4788, 10, -4 }, { 16084, 10, -4 }, { -11366, 10, -4 }, { 14495, 10, -4 }, { -1708, 10, -4 }, { 8535, 10, -4 }, { -22974, 10, -4 }, { -16156, 10, -4 }, { 9792, 10, -4 }, { -18923, 10, -4 }, { -4035, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0370804200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 482548, 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 { 6095, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10980938 120 17386000659409955800", "11640471 11 18260552207752992285", "11725454 13 15836432460864914875", "12138202 97 17632576024510837597", "12236239 1 18187080663225713073", "12491281 212 18334017202549499640", "12500047 106 18273497866606824030", "13296908 3 16415193507362868263", "13538477 17 18261664995219697315", "15219456 202 16271918354702545786", "15279307 12 18186236251291772850", "15309172 13 16298389097462967266", "15775835 57 18260553302948573261", "15906896 17 18261124010024589691", "16752209 62 18342444972430920367", "16945 1 18270390711166216867", "17357990 137 18261394395052389017", "18186145 218 17060335206429995283", "18219364 16 16081088211818331868", "19868273 293 18202283580644020037", "20645476 183 18408889537875590063", "20645477 56 18343311365638710433", "20645477 70 16516226479867494050", "20871999 31 18131634508267142469", "21618674 53 18260843608562550568", "22926399 65 18201725024294735424", "23402539 116 18343863324781241276", "23419403 2 15022088291842114778", "23557571 272 17703497908720523104", "23559900 14 17703512104457666118", "23598291 2 18115014221671550946", "474 4 17532378758491285524", "6049 1 16845285090086313001", "633830 44 17894929424921059740", "7615 1 18188470415937630897", "77492 1 18187355523958127842", "88987 49 18201424874752372339" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30058, 10, -2 }, { 686, 10, -2 }, { 186, 10, -2 }, { 136, 10, -2 }, { 258, 10, -2 }, { 9, 10, -2 }, { -23, 10, -2 }, { -296, 10, -2 }, { 123, 10, -2 }, { -212, 10, -2 }, { -9, 10, -2 }, { 64, 10, -2 }, { 2, 10, -1 }, { -147, 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 { 633656, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1683, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 9, 4, 21, 19, 13, 20, 12, 16, 3, 5, 11, 6, 17, 10, 18, 2, 14, 8, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.56", "10 0.28", "11 0.28", "12 0.28", "13 0.58", "14 0.28", "15 0.84", "16 0.45", "17 0.71", "2 -0.68", "24 0.4", "25 0.4", "26 0.06", "27 0.4", "28 0.4", "29 0.4", "3 -0.68", "4 -0.68", "5 -0.57", "6 -0.42", "7 -0.66", "8 -0.66", "9 -0.85" } }, { 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 { 3, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 donor", "1 9 donor", "5 1 10 11 12 13 rings", "6 6 7 8 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }