PC-Compounds ::= { { id { id cid 68902824 }, 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, 43, 44, 45, 46, 47, 48, 49, 50 }, element { o, o, n, n, n, n, n, n, c, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 15, 15, 17, 17, 18, 19, 19, 20, 21, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 18, 22, 9, 10, 15, 10, 16, 16, 22, 36, 22, 26, 41, 21, 25, 20, 28, 12, 13, 14, 13, 14, 17, 18, 31, 32, 33, 34, 16, 35, 19, 21, 20, 23, 37, 24, 38, 25, 39, 27, 40, 42, 30, 43, 44, 29, 45, 29, 46, 47, 48, 49, 50 }, order { double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { -20929, 10, -4 }, { 53183, 10, -4 }, { 414, 10, -3 }, { 24985, 10, -4 }, { 36041, 10, -4 }, { 58035, 10, -4 }, { -8943, 10, -4 }, { -34107, 10, -4 }, { -9633, 10, -4 }, { 12528, 10, -4 }, { -6602, 10, -4 }, { -17883, 10, -4 }, { -14984, 10, -4 }, { 6654, 10, -4 }, { 12102, 10, -4 }, { 24781, 10, -4 }, { -12164, 10, -4 }, { -23319, 10, -4 }, { -25289, 10, -4 }, { -31932, 10, -4 }, { -4473, 10, -4 }, { 49418, 10, -4 }, { -30249, 10, -4 }, { -37131, 10, -4 }, { -21749, 10, -4 }, { 72189, 10, -4 }, { -45075, 10, -4 }, { -41875, 10, -4 }, { -4754, 10, -3 }, { 79822, 10, -4 }, { -26447, 10, -4 }, { -12197, 10, -4 }, { -25564, 10, -4 }, { 13328, 10, -4 }, { 8244, 10, -4 }, { 345, 10, -2 }, { -31852, 10, -4 }, { 5754, 10, -4 }, { -40432, 10, -4 }, { -35209, 10, -4 }, { 54206, 10, -4 }, { -25131, 10, -4 }, { 75696, 10, -4 }, { 73691, 10, -4 }, { -49336, 10, -4 }, { -43492, 10, -4 }, { -53701, 10, -4 }, { 90537, 10, -4 }, { 78342, 10, -4 }, { 76519, 10, -4 } }, y { { -13237, 10, -4 }, { 186, 10, -4 }, { -281, 10, -4 }, { 6361, 10, -4 }, { -14985, 10, -4 }, { -22239, 10, -4 }, { 62467, 10, -4 }, { -33622, 10, -4 }, { 1121, 10, -4 }, { 10344, 10, -4 }, { 24964, 10, -4 }, { -10898, 10, -4 }, { 13448, 10, -4 }, { 2328, 10, -3 }, { -11487, 10, -4 }, { -7137, 10, -4 }, { 38597, 10, -4 }, { -17459, 10, -4 }, { 40652, 10, -4 }, { -29559, 10, -4 }, { 49737, 10, -4 }, { -11226, 10, -4 }, { 53602, 10, -4 }, { -35901, 10, -4 }, { 64071, 10, -4 }, { -21242, 10, -4 }, { -47137, 10, -4 }, { -44577, 10, -4 }, { -51622, 10, -4 }, { -16223, 10, -4 }, { -7786, 10, -4 }, { -18153, 10, -4 }, { 14958, 10, -4 }, { 31344, 10, -4 }, { -2133, 10, -3 }, { -24854, 10, -4 }, { 32419, 10, -4 }, { 49092, 10, -4 }, { 55448, 10, -4 }, { -32409, 10, -4 }, { -31354, 10, -4 }, { 74361, 10, -4 }, { -31208, 10, -4 }, { -14481, 10, -4 }, { -52389, 10, -4 }, { -47666, 10, -4 }, { -60357, 10, -4 }, { -15775, 10, -4 }, { -2285, 10, -3 }, { -6204, 10, -4 } }, z { { -144, 10, -2 }, { -5252, 10, -4 }, { 3701, 10, -4 }, { -1182, 10, -4 }, { 352, 10, -4 }, { -2428, 10, -4 }, { 2354, 10, -4 }, { 11144, 10, -4 }, { 5968, 10, -4 }, { 414, 10, -4 }, { 1442, 10, -4 }, { 946, 10, -3 }, { 4887, 10, -4 }, { -659, 10, -4 }, { 4116, 10, -4 }, { 1094, 10, -4 }, { 272, 10, -4 }, { -3106, 10, -4 }, { -3836, 10, -4 }, { -1565, 10, -4 }, { 3223, 10, -4 }, { -2689, 10, -4 }, { -4852, 10, -4 }, { -12733, 10, -4 }, { -1671, 10, -4 }, { -5153, 10, -4 }, { -10729, 10, -4 }, { 12699, 10, -4 }, { 2199, 10, -4 }, { 693, 10, -3 }, { 1558, 10, -3 }, { 15357, 10, -4 }, { 6746, 10, -4 }, { -3494, 10, -4 }, { 6387, 10, -4 }, { 2264, 10, -4 }, { -6508, 10, -4 }, { 6798, 10, -4 }, { -8078, 10, -4 }, { -2282, 10, -3 }, { -121, 10, -4 }, { -2312, 10, -4 }, { -8008, 10, -4 }, { -13634, 10, -4 }, { -19224, 10, -4 }, { 22974, 10, -4 }, { 4, 10, -1 }, { 4755, 10, -4 }, { 15522, 10, -4 }, { 9858, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041B5FA800000001" }, { 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 { 708288, 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 { 55979, 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 { "10319688 45 18411704278910227139", "10411042 1 18338517568109285346", "10622 236 17054414559770260439", "11763715 3 18192736611527420084", "12107183 9 18198360614137159827", "12440610 7 18054230921755817822", "12758862 56 18335135458043213011", "12788726 201 18263072237212316475", "13248334 5 17690000454307022625", "13757389 114 18193008019227590780", "13911987 19 17322975785528995804", "13955234 65 17545888586568096747", "14790565 3 17761773957807275920", "15131766 46 15289634462510963462", "15400415 2 17762338012279520260", "15927050 60 17978228262211404682", "16087824 20 18338518518341536649", "17539 30 18411416185293902534", "1813 80 18057060209196183407", "19304671 126 17037476519473794607", "19427546 20 18337395938048099550", "20505436 4 17535760594512849786", "20721686 124 17113247304919871165", "22311459 1 18337955575832714186", "23559900 14 18049434044476650523", "23929065 36 18339062823377105272", "24771750 20 16890613796903019148", "25019877 29 17831588569494259981", "255183 313 18126868018282093881", "3388396 114 17902258894202891764", "3534868 343 18117574027197459028", "3627633 1 18410292523059642380", "4017518 198 17618510878780278710", "4409770 3 18337111138497981489", "4461854 278 18122927347608328129", "504843 32 18047192947151170173", "57816332 2 17618217313570850229", "6058803 2 18114751417877635158", "6669772 16 17622446043237087311", "6673363 416 18267600160310674804", "6677587 24 15531564588452656725", "6697151 62 18050259730427605463", "6698420 124 17697886869741978856", "6700243 42 17913246176338153180", "6898599 12 18193287304113566612", "77188 2 18266741474690719101", "7970288 3 18341049739441940926" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57576, 10, -2 }, { 1279, 10, -2 }, { 1097, 10, -2 }, { 96, 10, -2 }, { 3166, 10, -2 }, { 1646, 10, -2 }, { -3, 10, -2 }, { -246, 10, -1 }, { -84, 10, -2 }, { -1856, 10, -2 }, { -52, 10, -2 }, { -76, 10, -2 }, { -82, 10, -2 }, { 37, 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 { 1256611, 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 { 3094, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 86, 57, 61, 65, 63, 80, 85, 29, 45, 46, 28, 53, 91, 90, 59, 68, 93, 14, 41, 55, 26, 44, 52, 13, 37, 54, 82, 67, 87, 48, 42, 81, 43, 73, 84, 25, 39, 18, 62, 24, 74, 89, 27, 77, 10, 34, 22, 83, 40, 19, 56, 36, 38, 95, 60, 35, 9, 49, 6, 92, 4, 47, 21, 94, 23, 31, 3, 66, 15, 32, 8, 75, 96, 20, 70, 30, 71, 2, 17, 16, 69, 88, 51, 5, 12, 50, 7, 78, 11, 58, 33, 64, 79, 72, 76 } } } } }, 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 { "42", "1 -0.57", "10 0.14", "11 -0.03", "12 0.2", "13 -0.15", "14 -0.11", "15 -0.3", "16 0.29", "17 0.03", "18 0.42", "19 -0.15", "2 -0.57", "20 0.4", "21 0.16", "22 0.69", "23 -0.15", "24 -0.15", "25 0.16", "26 0.3", "27 -0.15", "28 0.16", "29 -0.15", "3 0.33", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.37", "42 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.49", "6 -0.73", "7 -0.62", "8 -0.62", "9 -0.17" } }, { 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 { 8, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "3 3 4 10 cation", "5 3 4 10 15 16 rings", "6 3 9 10 11 13 14 rings", "6 7 17 19 21 23 25 rings", "6 8 20 24 27 28 29 rings" } } }, count { heavy-atom 30, 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 } } }