PC-Compounds ::= { { id { id cid 1369585 }, 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, 40 }, element { br, o, o, o, o, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 23, 15, 24, 9, 11, 19, 40, 7, 9, 10, 11, 26, 9, 11, 12, 17, 18, 13, 27, 14, 16, 15, 28, 19, 20, 29, 21, 30, 22, 31, 20, 32, 23, 33, 23, 34, 25, 35, 36, 37, 38, 39 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 11, right 12, rtop 27, rbottom 13, parity opposite, type planar } }, 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, 40 }, conformers { { x { { 83032, 10, -4 }, { -52092, 10, -4 }, { 18846, 10, -4 }, { -8728, 10, -4 }, { -62608, 10, -4 }, { 22752, 10, -4 }, { 14331, 10, -4 }, { 1292, 10, -4 }, { 1522, 10, -3 }, { 36504, 10, -4 }, { 102, 10, -3 }, { -9539, 10, -4 }, { -23311, 10, -4 }, { -31238, 10, -4 }, { -44445, 10, -4 }, { -28589, 10, -4 }, { 43981, 10, -4 }, { 43049, 10, -4 }, { -49722, 10, -4 }, { -41793, 10, -4 }, { 57822, 10, -4 }, { 56891, 10, -4 }, { 64278, 10, -4 }, { -47506, 10, -4 }, { -59447, 10, -4 }, { 17961, 10, -4 }, { -8251, 10, -4 }, { -27153, 10, -4 }, { -22534, 10, -4 }, { 39872, 10, -4 }, { 37749, 10, -4 }, { -45778, 10, -4 }, { 63447, 10, -4 }, { 61772, 10, -4 }, { -4188, 10, -3 }, { -40953, 10, -4 }, { -56278, 10, -4 }, { -65253, 10, -4 }, { -66167, 10, -4 }, { -64509, 10, -4 } }, y { { -6809, 10, -4 }, { -10656, 10, -4 }, { 15257, 10, -4 }, { -6167, 10, -4 }, { 6868, 10, -4 }, { 249, 10, -4 }, { -5963, 10, -4 }, { 6594, 10, -4 }, { 8329, 10, -4 }, { -1361, 10, -4 }, { -2587, 10, -4 }, { 12539, 10, -4 }, { 1104, 10, -3 }, { 809, 10, -4 }, { -631, 10, -4 }, { 19831, 10, -4 }, { 5323, 10, -4 }, { -9688, 10, -4 }, { 8162, 10, -4 }, { 18391, 10, -4 }, { 3703, 10, -4 }, { -11309, 10, -4 }, { -4614, 10, -4 }, { -24008, 10, -4 }, { -33299, 10, -4 }, { -12192, 10, -4 }, { 19174, 10, -4 }, { -5997, 10, -4 }, { 27854, 10, -4 }, { 11941, 10, -4 }, { -15106, 10, -4 }, { 2531, 10, -3 }, { 8986, 10, -4 }, { -17824, 10, -4 }, { -24848, 10, -4 }, { -26825, 10, -4 }, { -43666, 10, -4 }, { -3263, 10, -3 }, { -30489, 10, -4 }, { 13812, 10, -4 } }, z { { 934, 10, -4 }, { 924, 10, -3 }, { 16289, 10, -4 }, { -15692, 10, -4 }, { -9598, 10, -4 }, { -1696, 10, -4 }, { -11047, 10, -4 }, { 215, 10, -3 }, { 6958, 10, -4 }, { -1095, 10, -4 }, { -9366, 10, -4 }, { 7566, 10, -4 }, { 3139, 10, -4 }, { 834, 10, -3 }, { 4083, 10, -4 }, { -632, 10, -3 }, { 8663, 10, -4 }, { -10244, 10, -4 }, { -5373, 10, -4 }, { -10575, 10, -4 }, { 9267, 10, -4 }, { -9641, 10, -4 }, { 115, 10, -4 }, { 7206, 10, -4 }, { 6698, 10, -4 }, { -18138, 10, -4 }, { 1609, 10, -3 }, { 1578, 10, -3 }, { -10469, 10, -4 }, { 16141, 10, -4 }, { -18011, 10, -4 }, { -17947, 10, -4 }, { 16925, 10, -4 }, { -16844, 10, -4 }, { -2177, 10, -4 }, { 15519, 10, -4 }, { 5261, 10, -4 }, { 15959, 10, -4 }, { -1479, 10, -4 }, { -16137, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0014E5F100000001" }, { 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 { 837726, 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 { 45671, 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 { "10 15 18272077319707511696", "11089746 13 16371013992573030028", "11315181 36 17967819331527904837", "11545043 162 18409729586487040985", "11646440 116 17060618898227009458", "11796584 16 18335701611529864555", "11963148 33 18408317787920197826", "12091667 2 16950569856559122128", "12236239 1 16225768506079531592", "12516196 113 15913320274530741792", "13583140 156 18412818075857549311", "13631057 29 18334858337988649539", "13782708 43 18411140259562956338", "13862211 1 17417808405583543508", "14251751 18 18409735092392559967", "14251764 18 15769769157410588920", "14294032 229 17386274387242150669", "14849402 71 14404603477138856794", "15183329 4 15357693102440801154", "15461852 350 18186810180020002358", "16114785 44 17983869887340466177", "18335252 98 18341620347663863890", "18643901 69 18333733546663416891", "18927931 339 18186524319765585851", "19489759 90 18040436559851844309", "20281389 69 8862939468354785150", "21033648 29 17987779835606774080", "21054139 6 17822009826441270042", "21267235 1 17560806494815636396", "21623969 137 17775853410580807294", "21682296 61 17417259706289510270", "21781051 124 18058747883306235158", "21792961 116 17988648450957858886", "220451 1 17894913984002077072", "2303208 19 18273222984436684678", "23081809 10 16660363662903194240", "23402539 116 16587745330587822397", "23559900 14 18335415781651689329", "23569914 152 12617472575355361210", "29717793 49 16081093637343240906", "314194 84 17275100605175779548", "34797466 226 18114756970605795588", "3545911 37 17632572731004183324", "397830 11 18268984457411397280", "4073 2 18342464685845090202", "4325135 7 15502375595930704862", "5104073 3 16558169623569227042", "5718773 13 18196373835169833731", "636775 8 18271258162101890326", "7495541 125 18341618156624050560", "9862886 166 18408889537764813891", "999808 66 18202289103782350966" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48699, 10, -2 }, { 1957, 10, -2 }, { 211, 10, -2 }, { 124, 10, -2 }, { 1787, 10, -2 }, { 15, 10, -1 }, { 7, 10, -2 }, { 837, 10, -2 }, { -33, 10, -2 }, { -506, 10, -2 }, { -28, 10, -2 }, { 9, 10, -2 }, { -8, 10, -2 }, { 229, 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 { 1043436, 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 { 2759, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 5, 6, 3, 4 } } } } }, 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 { "34", "1 -0.11", "10 0.12", "11 0.62", "12 -0.18", "13 0.03", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.11", "24 0.28", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "40 0.45", "5 -0.53", "6 -0.18", "7 -0.43", "8 0.03", "9 0.62" } }, { 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 { 44, 10, -1 } }, { 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 { "9", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "5 6 7 8 9 11 rings", "6 10 17 18 21 22 23 rings", "6 13 14 15 16 19 20 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }