PC-Compounds ::= { { id { id cid 2201779 }, 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 }, element { o, o, o, o, o, n, n, n, 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 }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 10, 11, 12, 8, 8, 10, 12, 15, 11, 12, 24, 18, 10, 11, 13, 16, 23, 17, 18, 19, 25, 26, 27, 17, 28, 29, 20, 21, 30, 22, 31, 22, 32, 33 }, order { double, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 9, ltop 10, lbottom 11, right 13, rtop 23, rbottom 16, parity opposite, type planar }, planar { left 16, ltop 13, lbottom 28, right 17, rtop 29, rbottom 14, parity opposite, type planar } }, 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 }, conformers { { x { { 32797, 10, -4 }, { 9906, 10, -4 }, { 5555, 10, -3 }, { -39594, 10, -4 }, { -20913, 10, -4 }, { 44554, 10, -4 }, { 32797, 10, -4 }, { -32134, 10, -4 }, { 20376, 10, -4 }, { 32918, 10, -4 }, { 20199, 10, -4 }, { 45123, 10, -4 }, { 8702, 10, -4 }, { -289, 10, -2 }, { 57121, 10, -4 }, { -4032, 10, -4 }, { -15647, 10, -4 }, { -36599, 10, -4 }, { -33437, 10, -4 }, { -49095, 10, -4 }, { -45932, 10, -4 }, { -53761, 10, -4 }, { 8413, 10, -4 }, { 33122, 10, -4 }, { 65613, 10, -4 }, { 56254, 10, -4 }, { 58855, 10, -4 }, { -5832, 10, -4 }, { -15805, 10, -4 }, { -27456, 10, -4 }, { -55512, 10, -4 }, { -49567, 10, -4 }, { -63489, 10, -4 } }, y { { -1495, 10, -3 }, { 13975, 10, -4 }, { 10444, 10, -4 }, { -2111, 10, -3 }, { -20469, 10, -4 }, { -2696, 10, -4 }, { 11811, 10, -4 }, { -15814, 10, -4 }, { -881, 10, -4 }, { -6954, 10, -4 }, { 8913, 10, -4 }, { 6702, 10, -4 }, { -4386, 10, -4 }, { 2457, 10, -4 }, { -8456, 10, -4 }, { 921, 10, -4 }, { -2677, 10, -4 }, { -3984, 10, -4 }, { 13986, 10, -4 }, { 1207, 10, -4 }, { 19175, 10, -4 }, { 12787, 10, -4 }, { -1155, 10, -3 }, { 18553, 10, -4 }, { -5563, 10, -4 }, { -1937, 10, -3 }, { -5082, 10, -4 }, { 7999, 10, -4 }, { -9759, 10, -4 }, { 19077, 10, -4 }, { -3455, 10, -4 }, { 28191, 10, -4 }, { 16833, 10, -4 } }, z { { 18282, 10, -4 }, { -11719, 10, -4 }, { -13656, 10, -4 }, { -17793, 10, -4 }, { -6201, 10, -4 }, { 2284, 10, -4 }, { -12309, 10, -4 }, { -9241, 10, -4 }, { 3745, 10, -4 }, { 8935, 10, -4 }, { -7354, 10, -4 }, { -8224, 10, -4 }, { 9336, 10, -4 }, { 6881, 10, -4 }, { 697, 10, -3 }, { 5068, 10, -4 }, { 10757, 10, -4 }, { -2696, 10, -4 }, { 1314, 10, -3 }, { -6088, 10, -4 }, { 9747, 10, -4 }, { 134, 10, -4 }, { 17512, 10, -4 }, { -1991, 10, -3 }, { 738, 10, -4 }, { 704, 10, -3 }, { 17239, 10, -4 }, { -2782, 10, -4 }, { 19023, 10, -4 }, { 20656, 10, -4 }, { -13522, 10, -4 }, { 14591, 10, -4 }, { -2503, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002198B300000001" }, { 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 { 80635, 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 { 45753, 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 { "10366900 7 16056606421600382266", "11089746 13 18411138048155945832", "11370993 144 16298667175342262001", "11471102 20 17603307068440809536", "11796584 16 17632584808120358974", "12236239 1 18408041805714872449", "12616971 3 18113898247808422330", "12788726 201 18339934701142938584", "13675066 3 14851612080593230826", "13760787 5 17821728338679429042", "14294032 229 18129946664463701009", "14386348 63 15985107422487615783", "14573314 32 17346602945630768484", "15081414 286 16877951555273827660", "15183329 4 18408605842458686710", "15375358 24 16200426957998339291", "15788980 27 18342461443181737490", "16752209 62 18059568139632582527", "16988056 13 15242307736698752425", "17844677 252 17775282793809959232", "17870717 6 17274829060326987565", "18186145 218 16443344294905055952", "18785283 64 14925096909564880102", "19433438 15 18408888434089886089", "19489759 90 17489305261444390681", "20279233 1 16128657453075987899", "20511986 3 18336535058418222744", "20645477 70 17313099731406118970", "21033648 144 17749951188562336564", "21033648 29 15267052606278159402", "21033650 10 17985856768452998400", "21065201 7 17632856425498089970", "22849339 104 17845939627741828287", "23402539 116 18334857216485012408", "23402655 69 18260834812701461328", "23557571 272 16917351398586933353", "23559900 14 17346598586307606496", "29717793 49 18411705344753069846", "300161 21 18410008840765290256", "3004659 81 18129102230394936494", "34797466 226 17274826899827023680", "474 4 18114181908707475547", "497634 4 17749672995452810319", "5104073 3 17386011723457201480", "5283173 99 16271370686638650137", "542803 24 18408326570541742281", "573450 72 18343578542806235019", "602551 16 17703789249511373582", "633830 44 18041002808350809346", "9981440 41 17398952064240271665" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40846, 10, -2 }, { 1359, 10, -2 }, { 174, 10, -2 }, { 146, 10, -2 }, { 466, 10, -2 }, { 4, 10, -1 }, { 5, 10, -2 }, { -193, 10, -2 }, { 135, 10, -2 }, { -161, 10, -2 }, { 41, 10, -2 }, { 37, 10, -2 }, { 15, 10, -2 }, { -285, 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 { 88094, 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 { 2215, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 4, 3, 2 } } } } }, 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 { "30", "1 -0.57", "10 0.62", "11 0.62", "12 0.69", "13 -0.15", "14 0.03", "15 0.3", "16 -0.15", "17 -0.18", "18 0.13", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.15", "24 0.37", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.52", "5 -0.52", "6 -0.42", "7 -0.49", "8 0.91", "9 0.03" } }, { 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 { 34, 10, -1 } }, { 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 7 donor", "6 14 18 19 20 21 22 rings", "6 6 7 9 10 11 12 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }