PC-Compounds ::= { { id { id cid 662965 }, 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 }, element { s, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 10, 13, 17, 25, 18, 26, 19, 27, 6, 12, 13, 9, 8, 12, 13, 10, 11, 28, 29, 15, 16, 14, 18, 20, 17, 30, 21, 31, 19, 22, 21, 23, 33, 32, 24, 34, 24, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 7441, 10, -4 }, { -36629, 10, -4 }, { 29492, 10, -4 }, { -57277, 10, -4 }, { 16136, 10, -4 }, { 3962, 10, -4 }, { 38056, 10, -4 }, { 32566, 10, -4 }, { -6439, 10, -4 }, { -5977, 10, -4 }, { -19893, 10, -4 }, { 28139, 10, -4 }, { 19546, 10, -4 }, { 29447, 10, -4 }, { -22023, 10, -4 }, { -30174, 10, -4 }, { -34592, 10, -4 }, { 30081, 10, -4 }, { -44954, 10, -4 }, { 30072, 10, -4 }, { -42745, 10, -4 }, { 31339, 10, -4 }, { 31331, 10, -4 }, { 31964, 10, -4 }, { -34144, 10, -4 }, { 41866, 10, -4 }, { -66591, 10, -4 }, { -15284, 10, -4 }, { -4603, 10, -4 }, { -14063, 10, -4 }, { -28705, 10, -4 }, { -50759, 10, -4 }, { 2959, 10, -3 }, { 31828, 10, -4 }, { 31814, 10, -4 }, { 3294, 10, -3 }, { -40677, 10, -4 }, { -23655, 10, -4 }, { -36278, 10, -4 }, { 39684, 10, -4 }, { 47536, 10, -4 }, { 47841, 10, -4 }, { -62748, 10, -4 }, { -6872, 10, -3 }, { -75888, 10, -4 } }, y { { 38458, 10, -4 }, { -19798, 10, -4 }, { -12333, 10, -4 }, { -8362, 10, -4 }, { 13956, 10, -4 }, { 8144, 10, -4 }, { 15953, 10, -4 }, { 28277, 10, -4 }, { 15945, 10, -4 }, { 31068, 10, -4 }, { 9478, 10, -4 }, { 7509, 10, -4 }, { 26831, 10, -4 }, { -6554, 10, -4 }, { -226, 10, -3 }, { 15253, 10, -4 }, { -83, 10, -2 }, { -16029, 10, -4 }, { -2563, 10, -4 }, { -1064, 10, -3 }, { 9214, 10, -4 }, { -29571, 10, -4 }, { -24183, 10, -4 }, { -33648, 10, -4 }, { -32077, 10, -4 }, { -946, 10, -3 }, { -431, 10, -3 }, { 35661, 10, -4 }, { 3343, 10, -3 }, { -6794, 10, -4 }, { 24297, 10, -4 }, { 13707, 10, -4 }, { -3393, 10, -4 }, { -37006, 10, -4 }, { -27358, 10, -4 }, { -44191, 10, -4 }, { -33028, 10, -4 }, { -32704, 10, -4 }, { -40306, 10, -4 }, { -5683, 10, -4 }, { -1845, 10, -4 }, { -18583, 10, -4 }, { -6596, 10, -4 }, { 6393, 10, -4 }, { -9859, 10, -4 } }, z { { -5831, 10, -4 }, { -11533, 10, -4 }, { -1838, 10, -3 }, { 315, 10, -3 }, { 642, 10, -4 }, { 1398, 10, -4 }, { 15, 10, -3 }, { -2703, 10, -4 }, { 2158, 10, -4 }, { 3674, 10, -4 }, { 2399, 10, -4 }, { 1959, 10, -4 }, { -2362, 10, -4 }, { 4958, 10, -4 }, { -4744, 10, -4 }, { 9766, 10, -4 }, { -4517, 10, -4 }, { -5266, 10, -4 }, { 2853, 10, -4 }, { 18285, 10, -4 }, { 9994, 10, -4 }, { -2166, 10, -4 }, { 21384, 10, -4 }, { 11159, 10, -4 }, { -4714, 10, -4 }, { -2485, 10, -3 }, { -6863, 10, -4 }, { 24, 10, -3 }, { 1428, 10, -3 }, { -10599, 10, -4 }, { 15596, 10, -4 }, { 15798, 10, -4 }, { 2638, 10, -3 }, { -10076, 10, -4 }, { 31759, 10, -4 }, { 13572, 10, -4 }, { 4017, 10, -4 }, { -165, 10, -3 }, { -11591, 10, -4 }, { -34877, 10, -4 }, { -19415, 10, -4 }, { -25787, 10, -4 }, { -16854, 10, -4 }, { -6011, 10, -4 }, { -534, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000A1DB500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1100137, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5338, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10616163 171 18127132094172084575", "10622 236 18057582430745130215", "10928967 22 18263654961042642523", "11578080 2 17315345935336685044", "11720765 8 12036003514140107466", "12107183 9 18124320402780714169", "12553582 1 18339081467176197358", "12788726 201 18120107086680398208", "13533116 47 18342735243763949283", "14117953 113 17980757143587133279", "14844126 61 17396683308327614658", "14863182 85 18263084465316965444", "15003188 105 18187079546872268530", "15183329 4 18410569553790070573", "15250474 111 18197485428276466599", "15324115 91 16660362571569999354", "15537594 2 18191044334029890193", "15664445 248 18336835285570736196", "17349148 13 17918274243086071677", "17492 89 18410855421811306907", "17818456 19 17986967249691291697", "17974551 9 15119304460180709178", "1813 80 18335984186097388953", "20645477 70 18410012160680291749", "21421861 104 18409168792370007304", "21756936 100 14832412473881423538", "22033318 11 17981643449361314649", "2255824 54 18191870239183140276", "235170 7 15213600969554308587", "23559900 14 17989214715470862085", "239999 70 18342182202052173060", "25222932 49 18265895950518660503", "3004659 81 18342178860562504269", "314173 41 18411140263868057295", "463206 1 18335421321731921635", "56633871 153 17908708332789026235", "57359948 33 17313093142889234149", "6823239 73 17917441890992549806", "7097593 13 18412825811093980609", "7808743 9 9869734808320878418", "7970288 3 18192428571893978379", "960060 61 17676777482805835207", "9709674 26 18267312104246203599" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52196, 10, -2 }, { 1133, 10, -2 }, { 446, 10, -2 }, { 151, 10, -2 }, { 1458, 10, -2 }, { 117, 10, -2 }, { 23, 10, -2 }, { -695, 10, -2 }, { 114, 10, -2 }, { -305, 10, -2 }, { -6, 10, -2 }, { -183, 10, -2 }, { -96, 10, -2 }, { -17, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1128951, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2894, 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 "2012.02.08" }, value ivec { 1, 18, 31, 42, 33, 25, 6, 23, 38, 28, 43, 11, 36, 10, 34, 35, 41, 9, 13, 20, 27, 3, 19, 2, 30, 12, 22, 26, 40, 24, 29, 8, 39, 32, 5, 16, 15, 21, 4, 37, 14, 7, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.29", "10 0.29", "11 0.09", "12 0.13", "13 0.24", "14 0.05", "15 -0.15", "16 -0.15", "17 0.08", "18 0.08", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "26 0.28", "27 0.28", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.36", "5 0.51", "6 -0.65", "7 -0.34", "8 -0.34", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 54, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "3 5 7 12 cation", "3 5 8 13 cation", "5 5 7 8 12 13 rings", "6 1 5 6 9 10 13 rings", "6 11 15 16 17 19 21 rings", "6 14 18 20 22 23 24 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 2 } } }