PC-Compounds ::= { { id { id cid 70529426 }, 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, 33, 34, 35, 36, 37, 38, 39 }, element { s, o, o, o, o, n, n, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 13, 13, 13, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 8, 10, 11, 14, 34, 14, 16, 8, 11, 12, 9, 16, 26, 9, 24, 11, 25, 12, 13, 14, 15, 27, 28, 29, 30, 31, 17, 18, 32, 33, 19, 20, 21, 35, 22, 36, 23, 37, 23, 38, 39 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 6, bottom 9, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 8, bottom 11, below 25, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 12, bottom 13, below 14, 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, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 22493, 10, -4 }, { 18725, 10, -4 }, { 37731, 10, -4 }, { 33102, 10, -4 }, { -17406, 10, -4 }, { 21063, 10, -4 }, { -8354, 10, -4 }, { 11908, 10, -4 }, { 5689, 10, -4 }, { 3662, 10, -3 }, { 15711, 10, -4 }, { 34126, 10, -4 }, { 49727, 10, -4 }, { 35559, 10, -4 }, { 4352, 10, -3 }, { -18877, 10, -4 }, { -32407, 10, -4 }, { -40582, 10, -4 }, { -49219, 10, -4 }, { -39518, 10, -4 }, { -56793, 10, -4 }, { -4709, 10, -3 }, { -55728, 10, -4 }, { 5479, 10, -4 }, { 779, 10, -3 }, { -10653, 10, -4 }, { 51172, 10, -4 }, { 58328, 10, -4 }, { 50252, 10, -4 }, { 41068, 10, -4 }, { 5391, 10, -3 }, { -37763, 10, -4 }, { -31403, 10, -4 }, { 37097, 10, -4 }, { -50125, 10, -4 }, { -32807, 10, -4 }, { -63514, 10, -4 }, { -46257, 10, -4 }, { -61622, 10, -4 } }, y { { 5305, 10, -4 }, { -30849, 10, -4 }, { 30369, 10, -4 }, { 22233, 10, -4 }, { -5369, 10, -4 }, { -7729, 10, -4 }, { -17165, 10, -4 }, { -1335, 10, -4 }, { -15281, 10, -4 }, { 6978, 10, -4 }, { -20197, 10, -4 }, { -3673, 10, -4 }, { 5832, 10, -4 }, { 20425, 10, -4 }, { -9503, 10, -4 }, { -1196, 10, -3 }, { -1542, 10, -3 }, { -3318, 10, -4 }, { 237, 10, -3 }, { 2201, 10, -4 }, { 13578, 10, -4 }, { 13409, 10, -4 }, { 19098, 10, -4 }, { 6047, 10, -4 }, { -19857, 10, -4 }, { -22491, 10, -4 }, { -4272, 10, -4 }, { 807, 10, -3 }, { 12839, 10, -4 }, { -17373, 10, -4 }, { -6442, 10, -4 }, { -2145, 10, -3 }, { -21918, 10, -4 }, { 39235, 10, -4 }, { -1828, 10, -4 }, { -2132, 10, -4 }, { 18011, 10, -4 }, { 17712, 10, -4 }, { 27827, 10, -4 } }, z { { 16275, 10, -4 }, { -10464, 10, -4 }, { 6673, 10, -4 }, { -1411, 10, -3 }, { 19456, 10, -4 }, { -626, 10, -3 }, { 1637, 10, -4 }, { 3063, 10, -4 }, { 5209, 10, -4 }, { 4365, 10, -4 }, { -5593, 10, -4 }, { -6133, 10, -4 }, { 1211, 10, -3 }, { -2277, 10, -4 }, { -1372, 10, -3 }, { 9195, 10, -4 }, { 3291, 10, -4 }, { -381, 10, -4 }, { 8979, 10, -4 }, { -13146, 10, -4 }, { 5574, 10, -4 }, { -16552, 10, -4 }, { -7192, 10, -4 }, { -1853, 10, -4 }, { 14968, 10, -4 }, { -6719, 10, -4 }, { 16119, 10, -4 }, { 5683, 10, -4 }, { 20532, 10, -4 }, { -20776, 10, -4 }, { -132, 10, -2 }, { 10737, 10, -4 }, { -5486, 10, -4 }, { 2525, 10, -4 }, { 18963, 10, -4 }, { -20515, 10, -4 }, { 12863, 10, -4 }, { -26489, 10, -4 }, { -9843, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434319200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 654782, 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 { 40653, 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 { "10498660 4 18341336677246689289", "10928967 22 8214155048536973545", "11089746 13 18188197780135542530", "11552529 35 13191213222302702129", "11595378 159 15864350216625005165", "12363563 72 11095877203347687003", "12403259 415 18338528528760043930", "12596602 18 13840274684348635981", "12633257 1 16226044539269290455", "12730499 353 18412272713938279635", "12769317 202 18342733022538058529", "12788726 201 16342868629600717147", "13103583 49 11531031920815170279", "13402501 40 18261107474316194717", "13544653 18 9583516521320705987", "14251764 38 18115870883085003965", "14341114 328 15430044232055798657", "14848178 5 11600004345349981497", "14848178 96 18412543223609925193", "14950920 106 12252195017884485013", "15210252 30 18410298029424942440", "15238133 3 17458060452555710732", "17870717 6 13254793539215173937", "17959699 21 18343023259717428033", "19438510 23 15866637338692806092", "20567600 299 18268993266052464237", "20645477 56 18260275131556132827", "20715895 44 18411695478485587200", "20739085 24 12685089268173238682", "21033648 29 18260272966137897323", "2132832 1 17700413585579340922", "21709351 56 18343021111933573982", "22393880 68 18202563986153425031", "22950370 63 8574447451327326418", "23559900 14 18341897359663444290", "2838139 119 18262504923867449885", "312425 54 7925627843685827893", "314194 84 8214145152857801120", "316301 35 10447936048654780780", "341906 21 17313101960451654663", "3680242 22 18041556940826088193", "4259306 186 11384115241536269681", "44317340 157 18202563965326759047", "495365 180 18273208690643404058", "59682541 52 17702371872123728965", "633830 44 18335418010475984830", "7471813 234 17203051751544427402", "7808743 9 18042972153845257445", "960060 61 16630519605784106091" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44374, 10, -2 }, { 133, 10, -1 }, { 263, 10, -2 }, { 154, 10, -2 }, { 1187, 10, -2 }, { 3, 10, -1 }, { -3, 10, -2 }, { 785, 10, -2 }, { 141, 10, -2 }, { -171, 10, -2 }, { 55, 10, -2 }, { -4, 10, -2 }, { 14, 10, -2 }, { 153, 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 { 939828, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2505, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 52, 9, 24, 21, 4, 47, 44, 14, 18, 50, 27, 48, 40, 5, 11, 51, 42, 6, 20, 25, 28, 15, 13, 37, 39, 53, 12, 46, 43, 36, 26, 16, 49, 45, 2, 3, 23, 31, 30, 19, 8, 22, 34, 33, 38, 32, 35, 17, 41, 7, 10, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.45", "10 0.43", "11 0.58", "12 -0.03", "14 0.66", "15 -0.3", "16 0.57", "17 0.2", "18 -0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "26 0.37", "3 -0.65", "30 0.15", "31 0.15", "34 0.5", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 -0.57", "6 -0.39", "7 -0.65", "8 0.44", "9 0.28" } }, { 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 { 56, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "3 3 4 14 anion", "6 18 19 20 21 22 23 rings", "7 1 6 8 9 10 11 12 rings" } } }, count { heavy-atom 23, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }