PC-Compounds ::= { { id { id cid 54397714 }, 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 { s, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 19, 19, 19 }, aid2 { 5, 8, 9, 17, 30, 6, 8, 6, 11, 12, 9, 13, 14, 9, 15, 16, 19, 17, 20, 18, 21, 15, 22, 16, 23, 24, 25, 18, 26, 27, 28, 29 }, order { single, single, double, single, single, single, double, double, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, 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 { { 15423, 10, -4 }, { -12933, 10, -4 }, { 60676, 10, -4 }, { 598, 10, -3 }, { 26519, 10, -4 }, { 19602, 10, -4 }, { -22835, 10, -4 }, { 2722, 10, -4 }, { -10595, 10, -4 }, { -45446, 10, -4 }, { 40351, 10, -4 }, { 26808, 10, -4 }, { -22311, 10, -4 }, { -34665, 10, -4 }, { -33616, 10, -4 }, { -45971, 10, -4 }, { 47243, 10, -4 }, { 4058, 10, -3 }, { -57533, 10, -4 }, { 45518, 10, -4 }, { 217, 10, -2 }, { -13293, 10, -4 }, { -35259, 10, -4 }, { -33093, 10, -4 }, { -55121, 10, -4 }, { 46051, 10, -4 }, { -5759, 10, -3 }, { -66722, 10, -4 }, { -57758, 10, -4 }, { 63696, 10, -4 } }, y { { -19132, 10, -4 }, { -27049, 10, -4 }, { 6516, 10, -4 }, { 2138, 10, -4 }, { -6409, 10, -4 }, { 4182, 10, -4 }, { -5934, 10, -4 }, { -9719, 10, -4 }, { -14751, 10, -4 }, { 10335, 10, -4 }, { -584, 10, -3 }, { 15737, 10, -4 }, { 6104, 10, -4 }, { -9834, 10, -4 }, { 14238, 10, -4 }, { -1701, 10, -4 }, { 5711, 10, -4 }, { 16371, 10, -4 }, { 19037, 10, -4 }, { -1419, 10, -3 }, { 24122, 10, -4 }, { 9301, 10, -4 }, { -1914, 10, -3 }, { 23581, 10, -4 }, { -4833, 10, -4 }, { 25306, 10, -4 }, { 26166, 10, -4 }, { 1309, 10, -3 }, { 24616, 10, -4 }, { -1724, 10, -4 } }, z { { 5969, 10, -4 }, { -1836, 10, -4 }, { 3214, 10, -4 }, { -515, 10, -3 }, { 2469, 10, -4 }, { -3489, 10, -4 }, { -48, 10, -4 }, { -559, 10, -4 }, { -86, 10, -3 }, { 1459, 10, -4 }, { 4823, 10, -4 }, { -7216, 10, -4 }, { 6982, 10, -4 }, { -6325, 10, -4 }, { 7735, 10, -4 }, { -5572, 10, -4 }, { 1041, 10, -4 }, { -4904, 10, -4 }, { 2268, 10, -4 }, { 9466, 10, -4 }, { -11864, 10, -4 }, { 12126, 10, -4 }, { -11905, 10, -4 }, { 13262, 10, -4 }, { -1053, 10, -3 }, { -7804, 10, -4 }, { -6036, 10, -4 }, { 185, 10, -3 }, { 11691, 10, -4 }, { 7408, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033E0B1200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 492081, 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 { 30517, 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 { "10354089 29 18113622278726551536", "10411042 1 17472416547767397787", "10498660 4 18131072623507880193", "10906281 52 17968104187777604812", "11089746 13 18343294899245670580", "12107183 9 17762054341730029003", "12236239 1 18412259527924002370", "12507557 5 18187085078816252665", "12596602 18 17603307059350105505", "12633257 1 15574726810796533777", "12644460 14 17749380439201779786", "12916748 109 18342465845781801999", "13583140 156 17240481438014367499", "13785724 45 17616246988238457970", "14739800 52 18058427929405900400", "14767858 380 18200295694608815511", "15196674 1 18410293618286865347", "15342168 16 18333739013623723349", "18222031 100 10881691260072171657", "19489759 90 17918274268354546424", "19784866 9 18334856099988564722", "20157964 124 18263078830424744517", "20300324 65 17917991702746253927", "20645477 70 15984840207377289628", "20715895 44 17977096865316109357", "21421861 104 17822559509688866762", "21524375 3 18411982455557951335", "22950370 63 8934998183294677237", "23402539 116 18202277017923488005", "23402655 69 18343862208205645719", "235170 7 15410901734105015785", "23557571 272 17560520702363123743", "23559900 14 18059860524116102670", "300161 21 18341889671587230969", "335352 9 18408886214156504758", "3472631 163 18273217474252392677", "34797466 226 16916509271400948564", "351380 180 18202001040478769592", "3545911 37 18411984667207425043", "4214541 1 18410011073884455574", "4325135 7 18412543233017323063", "4340502 62 17385732370204527091", "441001 317 18202563994690001241", "46194498 28 13829831509948998849", "465052 167 8069732018985683465", "474 4 18187085074215206906", "5104073 3 17968933236292424536", "57724786 102 17313396659295716556", "59755656 215 18270971150632390062", "6328613 192 18261964063300629876", "633830 44 18408605863786161374", "8272917 22 18336547110128207566", "9981440 41 18411420630939170883" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37814, 10, -2 }, { 1222, 10, -2 }, { 212, 10, -2 }, { 81, 10, -2 }, { 19, 10, -2 }, { 53, 10, -2 }, { 2, 10, -2 }, { -698, 10, -2 }, { 59, 10, -2 }, { 54, 10, -2 }, { -1, 10, -2 }, { 11, 10, -2 }, { -5, 10, -2 }, { -108, 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 { 823914, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2074, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 3, 4, 7, 6, 8, 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 { "27", "1 -0.08", "10 -0.14", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 0.14", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.53", "30 0.45", "4 -0.57", "5 0.04", "6 0.23", "7 0.09", "8 0.29", "9 0.57" } }, { 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 2 acceptor", "1 3 donor", "1 4 acceptor", "5 1 4 5 6 8 rings", "6 5 6 11 12 17 18 rings", "6 7 10 13 14 15 16 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 19 } } }