PC-Compounds ::= { { id { id cid 70579934 }, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 10, 39, 10, 4, 5, 6, 8, 20, 21, 9, 22, 23, 7, 10, 11, 12, 13, 15, 14, 16, 17, 24, 18, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 19, 36, 19, 37, 38 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 { { -3667, 10, -4 }, { -1494, 10, -4 }, { 8386, 10, -4 }, { 8766, 10, -4 }, { 2214, 10, -3 }, { -3143, 10, -4 }, { -16419, 10, -4 }, { 13693, 10, -4 }, { 31403, 10, -4 }, { -2709, 10, -4 }, { -23941, 10, -4 }, { -21449, 10, -4 }, { 5877, 10, -4 }, { 26885, 10, -4 }, { 24365, 10, -4 }, { 43324, 10, -4 }, { -36494, 10, -4 }, { -34001, 10, -4 }, { -41524, 10, -4 }, { 14979, 10, -4 }, { -1085, 10, -4 }, { 26576, 10, -4 }, { 21438, 10, -4 }, { -20175, 10, -4 }, { -157, 10, -2 }, { 9881, 10, -4 }, { -4541, 10, -4 }, { 6106, 10, -4 }, { 24542, 10, -4 }, { 34599, 10, -4 }, { 17965, 10, -4 }, { 29928, 10, -4 }, { 27796, 10, -4 }, { 46666, 10, -4 }, { 50009, 10, -4 }, { -42352, 10, -4 }, { -37918, 10, -4 }, { -51298, 10, -4 }, { -3331, 10, -4 } }, y { { 18379, 10, -4 }, { 31134, 10, -4 }, { 378, 10, -4 }, { -13097, 10, -4 }, { 5504, 10, -4 }, { 7196, 10, -4 }, { 2264, 10, -4 }, { -24459, 10, -4 }, { 8126, 10, -4 }, { 203, 10, -2 }, { -563, 10, -3 }, { 5494, 10, -4 }, { -27452, 10, -4 }, { 18187, 10, -4 }, { -31829, 10, -4 }, { 2037, 10, -4 }, { -10296, 10, -4 }, { 83, 10, -3 }, { -7065, 10, -4 }, { -121, 10, -2 }, { -15993, 10, -4 }, { -1732, 10, -4 }, { 14799, 10, -4 }, { -821, 10, -3 }, { 11635, 10, -4 }, { -36129, 10, -4 }, { -29681, 10, -4 }, { -18967, 10, -4 }, { 27718, 10, -4 }, { 2014, 10, -3 }, { 14669, 10, -4 }, { -29788, 10, -4 }, { -40065, 10, -4 }, { -5108, 10, -4 }, { 4043, 10, -4 }, { -16439, 10, -4 }, { 3343, 10, -4 }, { -10696, 10, -4 }, { 26835, 10, -4 } }, z { { 236, 10, -2 }, { 4763, 10, -4 }, { 1069, 10, -4 }, { -618, 10, -3 }, { 5355, 10, -4 }, { 3282, 10, -4 }, { -848, 10, -4 }, { 2523, 10, -4 }, { -6327, 10, -4 }, { 10241, 10, -4 }, { 7851, 10, -4 }, { -13449, 10, -4 }, { 14997, 10, -4 }, { -16532, 10, -4 }, { -943, 10, -4 }, { -734, 10, -3 }, { 3947, 10, -4 }, { -17354, 10, -4 }, { -8655, 10, -4 }, { -1517, 10, -3 }, { -9996, 10, -4 }, { 12311, 10, -4 }, { 11111, 10, -4 }, { 17719, 10, -4 }, { -20339, 10, -4 }, { 20353, 10, -4 }, { 12493, 10, -4 }, { 21902, 10, -4 }, { -1168, 10, -3 }, { -24059, 10, -4 }, { -21808, 10, -4 }, { -1003, 10, -3 }, { 523, 10, -3 }, { 108, 10, -4 }, { -15646, 10, -4 }, { 10721, 10, -4 }, { -27167, 10, -4 }, { -11695, 10, -4 }, { 2856, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434F6DE00000001" }, { 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 { 472019, 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 { 25426, 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 { "10756046 5 18120933906302077220", "12553582 1 17988914583546659655", "12592029 89 17748825228842566762", "12788726 201 17773316730192822585", "13149001 5 17839187655383844284", "14617773 55 18057613057422934571", "14787075 74 18197783408347785078", "14943834 7 18052829039560259976", "15375462 189 18201722859989712899", "15502722 9 18260264122921950614", "16945 1 18341044220122862089", "1813 80 17417266436092286693", "19784866 140 18202290173371483518", "20645477 70 18337097970197161991", "20671657 53 17899686869441966678", "21501502 16 18125443016419915552", "22112679 90 17775002319882323027", "2255824 54 18055055808536704477", "23114952 82 17969494918571188319", "23402539 116 18130796663575197644", "23419403 2 16104647258641205728", "23526113 38 18259977172357556403", "23558518 356 18192726539734048274", "23559900 14 18043232557892203882", "23598288 3 17772471188159320917", "238 59 18119501440636572183", "34934 24 18059025981789615993", "352729 6 18192450743184423270", "353137 74 18341902861494931676", "5262128 65 18124319298251678975", "58051976 378 18186515522839237470", "81228 2 17258198684531782571" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37927, 10, -2 }, { 635, 10, -2 }, { 31, 10, -1 }, { 159, 10, -2 }, { 161, 10, -2 }, { 134, 10, -2 }, { 26, 10, -2 }, { 57, 10, -2 }, { -31, 10, -1 }, { -222, 10, -2 }, { 92, 10, -2 }, { 47, 10, -2 }, { -65, 10, -2 }, { -42, 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 { 77642, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2187, 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, 12, 13, 5, 10, 3, 4, 11, 17, 6, 15, 16, 18, 14, 2, 8, 9, 7 } } } } }, 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 { "29", "1 -0.65", "10 0.71", "11 -0.15", "12 -0.15", "13 0.14", "14 0.14", "15 -0.3", "16 -0.3", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "24 0.15", "25 0.15", "3 -0.28", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.5", "4 0.28", "5 0.28", "6 -0.01", "7 0.03", "8 -0.28", "9 -0.28" } }, { 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 { 6, 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 1 acceptor", "1 2 acceptor", "3 1 2 10 anion", "5 3 4 5 8 9 hydrophobe", "6 7 11 12 17 18 19 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 1 } } }