PC-Compounds ::= { { id { id cid 56457880 }, 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, 41, 42 }, element { s, s, f, o, o, o, o, o, n, n, 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 }, charge { { aid 7, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 7, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 4, 5, 11, 12, 17, 22, 23, 15, 10, 10, 13, 14, 15, 19, 13, 28, 29, 14, 30, 31, 32, 33, 34, 35, 16, 17, 18, 20, 19, 36, 21, 21, 37, 38, 23, 24, 25, 26, 39, 27, 40, 27, 41, 42 }, order { double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, double, single, single, single, single, double, 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, 40, 41, 42 }, conformers { { x { { -5016, 10, -3 }, { 1561, 10, -3 }, { 41854, 10, -4 }, { -6169, 10, -3 }, { -51605, 10, -4 }, { -5683, 10, -4 }, { 344, 10, -4 }, { -15765, 10, -4 }, { -19894, 10, -4 }, { -5609, 10, -4 }, { -41928, 10, -4 }, { -38109, 10, -4 }, { -27749, 10, -4 }, { -24339, 10, -4 }, { -9463, 10, -4 }, { -2304, 10, -4 }, { 8974, 10, -4 }, { -7141, 10, -4 }, { -698, 10, -4 }, { 15417, 10, -4 }, { 1058, 10, -3 }, { 32069, 10, -4 }, { 43234, 10, -4 }, { 33729, 10, -4 }, { 56058, 10, -4 }, { 46553, 10, -4 }, { 57716, 10, -4 }, { -41906, 10, -4 }, { -47937, 10, -4 }, { -41628, 10, -4 }, { -37979, 10, -4 }, { -23021, 10, -4 }, { -27746, 10, -4 }, { -24493, 10, -4 }, { -173, 10, -2 }, { -15955, 10, -4 }, { 24176, 10, -4 }, { 15844, 10, -4 }, { 25187, 10, -4 }, { 64749, 10, -4 }, { 47847, 10, -4 }, { 67701, 10, -4 } }, y { { 13608, 10, -4 }, { 14131, 10, -4 }, { 17542, 10, -4 }, { 5635, 10, -4 }, { 25252, 10, -4 }, { 9821, 10, -4 }, { -5086, 10, -3 }, { -42868, 10, -4 }, { 12881, 10, -4 }, { -41229, 10, -4 }, { 18659, 10, -4 }, { 2714, 10, -4 }, { 23414, 10, -4 }, { 9176, 10, -4 }, { 6789, 10, -4 }, { -4271, 10, -4 }, { -2222, 10, -4 }, { -17193, 10, -4 }, { -28066, 10, -4 }, { -13095, 10, -4 }, { -26016, 10, -4 }, { 12403, 10, -4 }, { 14348, 10, -4 }, { 9088, 10, -4 }, { 12976, 10, -4 }, { 7718, 10, -4 }, { 9663, 10, -4 }, { 9997, 10, -4 }, { 26606, 10, -4 }, { 317, 10, -4 }, { -6458, 10, -4 }, { 26448, 10, -4 }, { 32137, 10, -4 }, { 18342, 10, -4 }, { 2343, 10, -4 }, { -18555, 10, -4 }, { -11774, 10, -4 }, { -34244, 10, -4 }, { 7588, 10, -4 }, { 1449, 10, -3 }, { 5151, 10, -4 }, { 8599, 10, -4 } }, z { { -3274, 10, -4 }, { -7867, 10, -4 }, { -22253, 10, -4 }, { 431, 10, -4 }, { -11793, 10, -4 }, { 20794, 10, -4 }, { -4168, 10, -4 }, { 8422, 10, -4 }, { 2453, 10, -4 }, { 1239, 10, -4 }, { 11742, 10, -4 }, { -10686, 10, -4 }, { 8941, 10, -4 }, { -11075, 10, -4 }, { 9488, 10, -4 }, { 3026, 10, -4 }, { -4922, 10, -4 }, { 5068, 10, -4 }, { -833, 10, -4 }, { -10826, 10, -4 }, { -8781, 10, -4 }, { -1169, 10, -4 }, { -9301, 10, -4 }, { 12278, 10, -4 }, { -3987, 10, -4 }, { 17593, 10, -4 }, { 9461, 10, -4 }, { 18443, 10, -4 }, { 16256, 10, -4 }, { -20761, 10, -4 }, { -4706, 10, -4 }, { 18336, 10, -4 }, { 2306, 10, -4 }, { -17086, 10, -4 }, { -15868, 10, -4 }, { 113, 10, -2 }, { -17131, 10, -4 }, { -13551, 10, -4 }, { 18834, 10, -4 }, { -1032, 10, -3 }, { 28067, 10, -4 }, { 13599, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035D7A9800000001" }, { 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 { 69277, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45773, 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 { "10074138 170 18192414475916106802", "10090160 65 18341045220929551801", "105312 117 18409451414197892524", "11719270 70 18337102376685368445", "11991303 11 18187364380255097383", "121448 382 18272929462039557963", "12293681 160 17917990568468966361", "12516196 113 9655571920213776781", "12597179 24 18343023298003388270", "12788726 201 17829333832413255114", "13052359 8 18339080509308877994", "13583140 156 17095811026288799504", "13692114 37 18270954777843056895", "13911987 19 18336274504480847389", "13968360 50 18335973178291271271", "16728300 4 17171209873334349880", "16752209 62 18196367246446713438", "173720 79 18334566958315869504", "17980427 23 17313110786730735343", "18222031 100 10881405339272001320", "19319366 153 18271233929569449639", "20197701 30 18341323427209127878", "20567600 254 18341044142718810500", "20567600 347 18342173332517581675", "20642791 105 18265893742667638674", "21033650 10 17559139638866671992", "21796203 349 17189577103428914355", "22149856 69 18193584224225560969", "22182313 1 18266768868055865207", "22907989 373 17979085095380553092", "22950370 63 9079110081394436056", "22956985 138 17901944145613384698", "23352939 185 13470689273767113248", "23559900 14 17837763435960017275", "23569917 315 18411702067045196454", "23598288 3 17971199368042749818", "23622692 88 11963394037820712233", "3759504 43 18411133675272200094", "4340502 62 18413109446586641973", "4409770 3 18193274311384464579", "474 4 18410295770071112813", "57527295 17 16628029173709603060", "59444896 2 17981566508409928478", "59755656 520 18412537721993890756", "79837 15 18410858788801968403", "84936 182 17985554351263075872", "9981440 41 18409450263141252907" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51676, 10, -2 }, { 1149, 10, -2 }, { 439, 10, -2 }, { 152, 10, -2 }, { 44, 10, -2 }, { 873, 10, -2 }, { -6, 10, -2 }, { -1175, 10, -2 }, { 38, 10, -2 }, { -202, 10, -2 }, { -9, 10, -2 }, { 81, 10, -2 }, { -68, 10, -2 }, { 8, 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 { 1084937, 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 { 2935, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 27, 39, 65, 40, 73, 81, 66, 42, 83, 63, 74, 17, 36, 29, 94, 61, 68, 13, 59, 67, 82, 78, 79, 41, 43, 55, 69, 20, 86, 75, 4, 92, 45, 54, 16, 62, 46, 88, 23, 44, 33, 49, 35, 26, 72, 60, 91, 70, 64, 18, 53, 51, 28, 57, 76, 22, 50, 85, 89, 25, 48, 87, 47, 19, 80, 93, 32, 34, 12, 58, 31, 15, 84, 8, 9, 37, 21, 3, 77, 90, 2, 24, 14, 38, 5, 30, 52, 11, 7, 10, 71, 56 } } } } }, 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 1.09", "10 0.91", "11 0.11", "12 0.11", "13 0.3", "14 0.3", "15 0.54", "16 0.09", "17 0.1", "18 -0.15", "19 0.13", "2 -0.2", "20 -0.15", "21 -0.15", "22 0.1", "23 0.19", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.19", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "5 -0.65", "6 -0.57", "7 -0.52", "8 -0.52", "9 -0.66" } }, { 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 { "9", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 anion", "1 8 acceptor", "6 1 9 11 12 13 14 rings", "6 16 17 18 19 20 21 rings", "6 22 23 24 25 26 27 rings" } } }, count { heavy-atom 27, 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 } } }