PC-Compounds ::= { { id { id cid 70597320 }, 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 }, element { o, 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, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 9, 31, 4, 6, 13, 8, 14, 15, 5, 7, 9, 11, 10, 16, 17, 8, 18, 12, 10, 19, 12, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, 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, 31 }, conformers { { x { { -27335, 10, -4 }, { -1438, 10, -3 }, { 31957, 10, -4 }, { -5077, 10, -4 }, { -9284, 10, -4 }, { -28799, 10, -4 }, { 8821, 10, -4 }, { 18152, 10, -4 }, { -23669, 10, -4 }, { -32566, 10, -4 }, { 204, 10, -4 }, { 13843, 10, -4 }, { -10137, 10, -4 }, { 4171, 10, -3 }, { 3656, 10, -3 }, { -32954, 10, -4 }, { -33508, 10, -4 }, { 12232, 10, -4 }, { -43196, 10, -4 }, { -289, 10, -3 }, { 20644, 10, -4 }, { -18768, 10, -4 }, { -4341, 10, -4 }, { -4199, 10, -4 }, { 51966, 10, -4 }, { 40743, 10, -4 }, { 40732, 10, -4 }, { 47503, 10, -4 }, { 33199, 10, -4 }, { 33154, 10, -4 }, { -37051, 10, -4 } }, y { { -2405, 10, -3 }, { 16144, 10, -4 }, { 715, 10, -4 }, { 5783, 10, -4 }, { -7742, 10, -4 }, { 13665, 10, -4 }, { 8206, 10, -4 }, { -2192, 10, -4 }, { -10775, 10, -4 }, { -783, 10, -4 }, { -18144, 10, -4 }, { -15369, 10, -4 }, { 30091, 10, -4 }, { -10004, 10, -4 }, { 14457, 10, -4 }, { 18218, 10, -4 }, { 18577, 10, -4 }, { 1851, 10, -3 }, { -305, 10, -3 }, { -28572, 10, -4 }, { -23825, 10, -4 }, { 36847, 10, -4 }, { 32481, 10, -4 }, { 32343, 10, -4 }, { -6146, 10, -4 }, { -16197, 10, -4 }, { -16292, 10, -4 }, { 1505, 10, -3 }, { 1979, 10, -3 }, { 19767, 10, -4 }, { -24518, 10, -4 } }, z { { 19, 10, -3 }, { 101, 10, -4 }, { -2, 10, -4 }, { 4, 10, -3 }, { 4, 10, -4 }, { -313, 10, -4 }, { 49, 10, -4 }, { 2, 10, -4 }, { 31, 10, -4 }, { -121, 10, -4 }, { -38, 10, -4 }, { -43, 10, -4 }, { 181, 10, -4 }, { -52, 10, -4 }, { -31, 10, -4 }, { -9382, 10, -4 }, { 8288, 10, -4 }, { 85, 10, -4 }, { -125, 10, -4 }, { -7, 10, -3 }, { -81, 10, -4 }, { 311, 10, -4 }, { -8802, 10, -4 }, { 9106, 10, -4 }, { -21, 10, -4 }, { -9039, 10, -4 }, { 8868, 10, -4 }, { -58, 10, -4 }, { 8932, 10, -4 }, { -8991, 10, -4 }, { 181, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04353AC800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 631074, 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 { 25395, 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 { "10608611 8 18412542081290971128", "10967382 1 18410573972314048005", "11132069 177 18411976966489325568", "12032990 46 18338240482435988426", "12382932 28 18411985754108373267", "13140716 1 18411141367579798073", "13380535 21 18269284468955299426", "13380535 76 18268145366408757239", "14325111 11 18410573994126488100", "14614273 12 18188767241291150269", "14790565 3 15163215179908692283", "15196674 1 18410574006626294117", "15442244 35 18120651332283451386", "15536298 74 18413671322972254044", "16945 1 18338798888440240803", "17804303 29 18340209596592916750", "18186145 218 18202293493745024384", "193761 8 17978510832240647811", "20510252 161 18341896315922633344", "20871998 184 18201159939937630127", "21029758 11 18269267027720695485", "21267235 1 18409739451578955363", "21501502 16 18266736874749220010", "22213442 358 18267584800330691349", "2306618 200 18201444635896895145", "2334 1 18194682794105270917", "23402539 116 18341883087133211319", "23402655 69 18269540656082534589", "23463225 33 18335419032957405690", "23557571 272 18272102620431326886", "23559900 14 18342171147149374232", "238 59 15804929026041780485", "2748010 2 18268138945590768741", "3312278 4 18408604768669415499", "335352 9 18266740182032118428", "353137 74 18263639580885528729", "43471831 8 18334008363570790282", "5104073 3 18411136948359085914", "528886 8 18411412912787396371", "54173680 148 18409450327349899627", "6333449 129 18411980222084981325", "7364860 26 18052819148330166158", "8809292 202 18334861623084755915", "9709674 26 18342461387585046326" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29286, 10, -2 }, { 609, 10, -2 }, { 261, 10, -2 }, { 6, 10, -1 }, { 42, 10, -1 }, { 82, 10, -2 }, { 0, 10, 0 }, { -18, 10, -2 }, { -2, 10, -2 }, { -123, 10, -2 }, { 1, 10, -2 }, { 1, 10, -2 }, { 1, 10, -2 }, { 1, 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 { 618812, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1656, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 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 { "20", "1 -0.53", "10 -0.29", "11 -0.15", "12 -0.15", "13 0.37", "14 0.37", "15 0.37", "18 0.15", "19 0.15", "2 -0.84", "20 0.15", "21 0.15", "3 -0.84", "31 0.45", "4 0.1", "5 0.03", "6 0.51", "7 -0.15", "8 0.1", "9 0.05" } }, { 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 { 14, 10, -1 } }, { 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 { "5", "1 1 donor", "1 2 cation", "1 3 cation", "6 2 4 5 6 9 10 rings", "6 4 5 7 8 11 12 rings" } } }, count { heavy-atom 15, 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 2 } } }