PC-Compounds ::= { { id { id cid 71541221 }, 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 { o, o, o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 19, 19, 19, 21, 21, 21 }, aid2 { 11, 12, 12, 17, 36, 20, 21, 20, 7, 10, 22, 23, 8, 12, 9, 15, 11, 16, 13, 24, 25, 14, 20, 26, 27, 17, 19, 28, 29, 30, 18, 31, 18, 32, 33, 34, 35, 37, 38, 39 }, order { single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 15277, 10, -4 }, { -5153, 10, -4 }, { 58537, 10, -4 }, { -62933, 10, -4 }, { -46969, 10, -4 }, { -16607, 10, -4 }, { -2191, 10, -4 }, { 6223, 10, -4 }, { 19968, 10, -4 }, { -26027, 10, -4 }, { 24021, 10, -4 }, { 2268, 10, -4 }, { -40583, 10, -4 }, { 36829, 10, -4 }, { 2491, 10, -4 }, { 29343, 10, -4 }, { 45967, 10, -4 }, { 42222, 10, -4 }, { 40724, 10, -4 }, { -50178, 10, -4 }, { -7323, 10, -3 }, { -18747, 10, -4 }, { -18759, 10, -4 }, { -2467, 10, -3 }, { -23765, 10, -4 }, { -43053, 10, -4 }, { -42068, 10, -4 }, { 3795, 10, -4 }, { 8787, 10, -4 }, { -7857, 10, -4 }, { 26927, 10, -4 }, { 49218, 10, -4 }, { 35113, 10, -4 }, { 51374, 10, -4 }, { 38628, 10, -4 }, { 63416, 10, -4 }, { -73165, 10, -4 }, { -71923, 10, -4 }, { -82857, 10, -4 } }, y { { 14918, 10, -4 }, { 21836, 10, -4 }, { 1606, 10, -4 }, { -1694, 10, -4 }, { 4142, 10, -4 }, { -3353, 10, -4 }, { -169, 10, -3 }, { -11838, 10, -4 }, { -8811, 10, -4 }, { -128, 10, -4 }, { 4479, 10, -4 }, { 12525, 10, -4 }, { -2178, 10, -4 }, { 8211, 10, -4 }, { -26407, 10, -4 }, { -18583, 10, -4 }, { -1637, 10, -4 }, { -15031, 10, -4 }, { 22623, 10, -4 }, { 536, 10, -4 }, { 475, 10, -4 }, { 3289, 10, -4 }, { -13328, 10, -4 }, { 10193, 10, -4 }, { -6594, 10, -4 }, { 459, 10, -3 }, { -12528, 10, -4 }, { -31486, 10, -4 }, { -31358, 10, -4 }, { -28251, 10, -4 }, { -29175, 10, -4 }, { -22881, 10, -4 }, { 27666, 10, -4 }, { 24114, 10, -4 }, { 27577, 10, -4 }, { -6556, 10, -4 }, { 10899, 10, -4 }, { -6304, 10, -4 }, { -164, 10, -3 } }, z { { -4175, 10, -4 }, { -11244, 10, -4 }, { 11039, 10, -4 }, { 1281, 10, -4 }, { 16884, 10, -4 }, { -13054, 10, -4 }, { -8971, 10, -4 }, { -6055, 10, -4 }, { -1561, 10, -4 }, { -1538, 10, -4 }, { -784, 10, -4 }, { -8268, 10, -4 }, { -5718, 10, -4 }, { 3374, 10, -4 }, { -7255, 10, -4 }, { 2136, 10, -4 }, { 6935, 10, -4 }, { 6328, 10, -4 }, { 4023, 10, -4 }, { 5643, 10, -4 }, { 10982, 10, -4 }, { -21538, 10, -4 }, { -16955, 10, -4 }, { 1912, 10, -4 }, { 7043, 10, -4 }, { -13974, 10, -4 }, { -9003, 10, -4 }, { 237, 10, -3 }, { -14733, 10, -4 }, { -10147, 10, -4 }, { 1825, 10, -4 }, { 9087, 10, -4 }, { 1196, 10, -3 }, { 6041, 10, -4 }, { -5521, 10, -4 }, { 13084, 10, -4 }, { 14307, 10, -4 }, { 19471, 10, -4 }, { 6252, 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 "0443A1E500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 553135, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 25398, 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 18343302565472007242", "10688039 33 17967532346350993869", "10693767 8 7925645383536381032", "11578080 2 17414978426184237394", "11724838 91 18201437017469255215", "11796584 16 15574717993376141387", "12236239 1 17917989495138475207", "12596602 18 18201721782179807883", "13140716 1 18192700362430618258", "13540713 4 18048586033195195822", "13540713 5 18049431841210324558", "13668630 136 13190339050133198267", "14251764 75 18052818332550455504", "14252887 29 18186520990353418134", "14341114 176 18410295787509249851", "14341114 328 17703792518092086611", "14790565 3 17395586438131592804", "15048467 5 17489863856300889466", "15238133 3 17203607116638137416", "15475509 35 16806151191063942626", "15475509 8 17916887758976414828", "15475509 84 18129660777405577944", "15527383 91 18408885144097588061", "16945 1 18265871663116222982", "1813 80 17022625247368232261", "18222031 100 12685089276588749262", "18785283 64 17605563351472969436", "20739085 24 18336554845358890404", "21267235 1 18335979767335683626", "21521239 73 8214142945640444481", "21637258 2 15140954075938442259", "22182313 1 18192417598699884532", "22224240 67 18342451560784138915", "22956985 138 14420070152197231640", "23184049 59 18410573989488824638", "23845131 108 17328299148163205669", "25147074 1 18268988876785039039", "26918003 58 18186241736608003201", "2748010 2 18050826846714646414", "3472631 163 16343696677161269745", "350125 39 18410851032750622540", "351380 3 13334456463360770283", "4340502 62 18343306972472806983", "465052 167 17894916230164444946", "5104073 3 18191853545003411888", "960060 61 8430312441776991387" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40282, 10, -2 }, { 1404, 10, -2 }, { 201, 10, -2 }, { 116, 10, -2 }, { 2158, 10, -2 }, { 17, 10, -2 }, { 7, 10, -2 }, { -15, 10, -1 }, { 808, 10, -2 }, { -236, 10, -2 }, { -34, 10, -2 }, { 75, 10, -2 }, { -1, 10, -1 }, { -27, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 850844, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2261, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 24, 12, 15, 3, 19, 17, 9, 14, 22, 23, 7, 6, 8, 11, 2, 18, 5, 10, 20, 21, 4, 16, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "23", "1 -0.23", "11 0.08", "12 0.71", "13 0.06", "14 -0.14", "15 0.14", "16 -0.15", "17 0.08", "18 -0.15", "19 0.14", "2 -0.57", "20 0.66", "21 0.28", "3 -0.53", "31 0.15", "32 0.15", "36 0.45", "4 -0.43", "5 -0.57", "6 0.14", "7 -0.12", "8 -0.17", "9 0.03" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "5", "1 2 acceptor", "1 3 donor", "1 5 acceptor", "6 1 7 8 9 11 12 rings", "6 9 11 14 16 17 18 rings" } } }, count { heavy-atom 21, 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 9 } } }