PC-Compounds ::= { { id { id cid 58458209 }, 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 { cl, n, 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16 }, aid2 { 17, 5, 13, 14, 4, 5, 7, 18, 6, 12, 19, 20, 8, 9, 21, 10, 11, 22, 23, 24, 25, 26, 27, 15, 28, 16, 29, 30, 31, 32, 33, 34, 35, 36, 37, 17, 38, 17, 39 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 7, below 18, 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 { { -5352, 10, -3 }, { 27456, 10, -4 }, { 667, 10, -3 }, { 1252, 10, -3 }, { 12851, 10, -4 }, { 13596, 10, -4 }, { -8549, 10, -4 }, { 5232, 10, -4 }, { 28167, 10, -4 }, { -14626, 10, -4 }, { -1638, 10, -3 }, { 1671, 10, -3 }, { 31837, 10, -4 }, { 33221, 10, -4 }, { -28533, 10, -4 }, { -30286, 10, -4 }, { -36363, 10, -4 }, { 8954, 10, -4 }, { 10145, 10, -4 }, { 8603, 10, -4 }, { 964, 10, -3 }, { 5359, 10, -4 }, { -521, 10, -3 }, { 9043, 10, -4 }, { 3416, 10, -3 }, { 2878, 10, -3 }, { 32782, 10, -4 }, { -8963, 10, -4 }, { -11803, 10, -4 }, { 20888, 10, -4 }, { 1596, 10, -3 }, { 28315, 10, -4 }, { 42781, 10, -4 }, { 28438, 10, -4 }, { 30579, 10, -4 }, { 29869, 10, -4 }, { 44165, 10, -4 }, { -33135, 10, -4 }, { -36262, 10, -4 } }, y { { -3732, 10, -4 }, { -15984, 10, -4 }, { -2387, 10, -4 }, { 9225, 10, -4 }, { -16288, 10, -4 }, { 22596, 10, -4 }, { -2738, 10, -4 }, { 33581, 10, -4 }, { 27058, 10, -4 }, { -10124, 10, -4 }, { 4333, 10, -4 }, { 7964, 10, -4 }, { -16797, 10, -4 }, { -2691, 10, -3 }, { -10442, 10, -4 }, { 4017, 10, -4 }, { -3372, 10, -4 }, { -454, 10, -4 }, { -19419, 10, -4 }, { -23926, 10, -4 }, { 21384, 10, -4 }, { 42691, 10, -4 }, { 30458, 10, -4 }, { 36188, 10, -4 }, { 19259, 10, -4 }, { 36052, 10, -4 }, { 29401, 10, -4 }, { -15508, 10, -4 }, { 10117, 10, -4 }, { 16366, 10, -4 }, { -1395, 10, -4 }, { -8239, 10, -4 }, { -16518, 10, -4 }, { -25989, 10, -4 }, { -25931, 10, -4 }, { -36734, 10, -4 }, { -26632, 10, -4 }, { -16178, 10, -4 }, { 9576, 10, -4 } }, z { { -1085, 10, -4 }, { 1194, 10, -4 }, { 338, 10, -3 }, { -4791, 10, -4 }, { 405, 10, -4 }, { 2558, 10, -4 }, { 2252, 10, -4 }, { -4076, 10, -4 }, { 4098, 10, -4 }, { -7901, 10, -4 }, { 11376, 10, -4 }, { -17519, 10, -4 }, { 1512, 10, -3 }, { -6629, 10, -4 }, { -8928, 10, -4 }, { 10349, 10, -4 }, { 196, 10, -4 }, { 13954, 10, -4 }, { -9735, 10, -4 }, { 7073, 10, -4 }, { 12719, 10, -4 }, { 2008, 10, -4 }, { -5169, 10, -4 }, { -14008, 10, -4 }, { 8925, 10, -4 }, { 10323, 10, -4 }, { -5555, 10, -4 }, { -15416, 10, -4 }, { 19353, 10, -4 }, { -22963, 10, -4 }, { -22932, 10, -4 }, { 20963, 10, -4 }, { 15679, 10, -4 }, { 2003, 10, -3 }, { -17219, 10, -4 }, { -3106, 10, -4 }, { -6145, 10, -4 }, { -16933, 10, -4 }, { 17528, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037C006100000001" }, { 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 { 430116, 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 { 20304, 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 { "10989021 7 18411980230521987241", "12553582 1 18265614290721140858", "12644460 14 18339655519788689379", "13134695 92 18333723607143496196", "14178000 15 18412263895911069104", "14181834 199 18334566980117922342", "16945 1 18264500657229936849", "1813 80 18268717112766677574", "18186145 218 18270411602192898445", "18222031 100 18340201878067817526", "19765921 60 17697599149233810273", "20097449 115 18262795164582098784", "20339313 130 18409170982550139875", "20559304 39 18343306959128592499", "20645476 183 18128818728124688111", "20645477 70 18409445912555996983", "20671657 53 18339362963743866831", "20711985 327 18341052900225672918", "21041028 32 18335976463482427213", "212916 134 17696736024369967720", "21296965 67 18265049141817719370", "21524375 3 17840029881095736716", "22112679 90 18053971483702277712", "2255824 54 18339085998398161278", "22854114 111 18338239387635740997", "23419403 2 17752732850349904516", "23526113 38 16371291000187725619", "23559900 14 18342173392842608027", "23598291 2 18271540697228309833", "305870 269 18194401314875953400", "312423 11 18341629113549378697", "3286 77 18186518791836837767", "4175511 71 18339934701026055596", "474 4 18122345945726309705", "5104073 3 18335989740207339915", "6992083 37 17913507743656214321", "7364860 26 18341332279252698034", "74978 22 18412550937487324199", "7615 1 18059867151266218017", "81228 2 17756988900683302738", "9981440 41 17836074954913339280" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 34674, 10, -2 }, { 718, 10, -2 }, { 315, 10, -2 }, { 123, 10, -2 }, { 814, 10, -2 }, { 179, 10, -2 }, { 5, 10, -2 }, { -281, 10, -2 }, { -44, 10, -2 }, { -448, 10, -2 }, { 18, 10, -2 }, { -39, 10, -2 }, { -12, 10, -2 }, { -52, 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 { 685587, 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 { 2098, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 58, 73, 74, 32, 59, 70, 71, 27, 68, 55, 72, 57, 54, 62, 75, 7, 69, 42, 52, 45, 26, 30, 11, 6, 31, 65, 48, 76, 66, 51, 53, 33, 40, 8, 19, 67, 2, 18, 64, 56, 20, 44, 9, 17, 60, 49, 14, 10, 39, 28, 77, 34, 23, 25, 22, 35, 78, 24, 46, 63, 12, 16, 15, 13, 61, 47, 5, 4, 43, 29, 50, 41, 37, 36, 3, 21, 38 } } } } }, 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 { "21", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.3", "13 0.27", "14 0.27", "15 -0.15", "16 -0.15", "17 0.18", "2 -0.81", "28 0.15", "29 0.15", "3 0.28", "30 0.15", "31 0.15", "38 0.15", "39 0.15", "4 -0.28", "5 0.27", "6 0.14", "7 -0.14" } }, { 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 { "4", "1 12 hydrophobe", "1 2 cation", "3 6 8 9 hydrophobe", "6 7 10 11 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }