PC-Compounds ::= { { id { id cid 14373 }, 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 }, element { o, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18 }, aid2 { 9, 3, 4, 5, 8, 9, 19, 6, 20, 21, 7, 22, 23, 7, 24, 25, 26, 27, 10, 28, 29, 11, 12, 30, 31, 13, 14, 32, 33, 34, 15, 35, 16, 36, 17, 37, 17, 38, 18, 39, 40, 41 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 8, bottom 9, below 19, 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, 40, 41 }, conformers { { x { { -3752, 10, -4 }, { -22154, 10, -4 }, { -12549, 10, -4 }, { -33456, 10, -4 }, { -16312, 10, -4 }, { -39815, 10, -4 }, { -2854, 10, -3 }, { -1948, 10, -3 }, { -1494, 10, -4 }, { -9683, 10, -4 }, { 12458, 10, -4 }, { -1666, 10, -3 }, { 16524, 10, -4 }, { 20833, 10, -4 }, { 296, 10, -2 }, { 33909, 10, -4 }, { 38294, 10, -4 }, { 52279, 10, -4 }, { -8738, 10, -4 }, { -40737, 10, -4 }, { -30206, 10, -4 }, { -10536, 10, -4 }, { -9922, 10, -4 }, { -47818, 10, -4 }, { -44135, 10, -4 }, { -26845, 10, -4 }, { -31089, 10, -4 }, { -27362, 10, -4 }, { -24258, 10, -4 }, { -1583, 10, -4 }, { -5157, 10, -4 }, { -2463, 10, -3 }, { -9512, 10, -4 }, { -21064, 10, -4 }, { 10211, 10, -4 }, { 17541, 10, -4 }, { 32929, 10, -4 }, { 40589, 10, -4 }, { 56014, 10, -4 }, { 58865, 10, -4 }, { 52862, 10, -4 } }, y { { 3573, 10, -4 }, { -6332, 10, -4 }, { 4252, 10, -4 }, { -6158, 10, -4 }, { -1967, 10, -3 }, { -19817, 10, -4 }, { -28704, 10, -4 }, { 1792, 10, -3 }, { 2745, 10, -4 }, { 2954, 10, -3 }, { 174, 10, -4 }, { 42979, 10, -4 }, { 5142, 10, -4 }, { -7094, 10, -4 }, { 2728, 10, -4 }, { -9508, 10, -4 }, { -4599, 10, -4 }, { -7172, 10, -4 }, { 3072, 10, -4 }, { 1705, 10, -4 }, { -5176, 10, -4 }, { -20679, 10, -4 }, { -22481, 10, -4 }, { -19279, 10, -4 }, { -23722, 10, -4 }, { -3731, 10, -3 }, { -3251, 10, -3 }, { 1897, 10, -3 }, { 18935, 10, -4 }, { 29096, 10, -4 }, { 28939, 10, -4 }, { 44058, 10, -4 }, { 51133, 10, -4 }, { 44098, 10, -4 }, { 1112, 10, -3 }, { -11027, 10, -4 }, { 6676, 10, -4 }, { -15224, 10, -4 }, { -16681, 10, -4 }, { 874, 10, -4 }, { -7788, 10, -4 } }, z { { -20719, 10, -4 }, { -993, 10, -4 }, { 175, 10, -3 }, { 8289, 10, -4 }, { 387, 10, -4 }, { 6164, 10, -4 }, { 1004, 10, -4 }, { 595, 10, -4 }, { -8656, 10, -4 }, { 2556, 10, -4 }, { -4161, 10, -4 }, { 116, 10, -3 }, { 8034, 10, -4 }, { -12348, 10, -4 }, { 12246, 10, -4 }, { -8136, 10, -4 }, { 4163, 10, -4 }, { 8665, 10, -4 }, { 11935, 10, -4 }, { 6074, 10, -4 }, { 18727, 10, -4 }, { 9669, 10, -4 }, { -8043, 10, -4 }, { -1311, 10, -4 }, { 15433, 10, -4 }, { 7555, 10, -4 }, { -8957, 10, -4 }, { 8141, 10, -4 }, { -9242, 10, -4 }, { -48, 10, -2 }, { 12514, 10, -4 }, { 8587, 10, -4 }, { 2649, 10, -4 }, { -8799, 10, -4 }, { 14488, 10, -4 }, { -21919, 10, -4 }, { 2181, 10, -3 }, { -14526, 10, -4 }, { 4718, 10, -4 }, { 5247, 10, -4 }, { 19585, 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 "0000382500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 379206, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 18131060528890283502", "11046707 91 18040430005911170186", "11357001 24 18410290281234510961", "11578080 2 17605818425665519965", "11646440 116 18270975570554989193", "12173636 292 18122060905694349213", "12251169 10 17346041180977895239", "12363563 72 18336833116374504483", "12500047 106 18122627150288379092", "12532896 13 17908701731018473773", "12553582 1 18266759028491460087", "12633257 1 17988936599127149691", "12788726 201 18261692427059402065", "12824470 246 17822280280378613010", "13140716 1 18337677511371370449", "13294875 104 16973913325988254680", "13583140 156 17987215782489816290", "136203 1 18338238167796782249", "13675066 3 17917701367616144978", "14081887 123 18412259510770552658", "14178342 30 18263079921093476842", "14289901 80 18335143072987592344", "14787075 74 17753886418314878456", "15653759 3 18273216387271920394", "15885798 251 18338524131140638427", "16752209 62 18041267812523383375", "16945 1 18338806623612953157", "17780758 139 18190722169224302506", "17844478 74 18131068238414628104", "17980427 26 17043155079374547237", "18186145 218 12107774225088340775", "18219364 16 16917057837745928040", "19049666 15 17985836921371907878", "19591789 44 16681475724390568052", "200 152 15791444933555899502", "20361792 2 17240761843154162543", "20510252 161 18342178812895903513", "20600515 1 18200612370652492249", "20671657 53 17095521858962092095", "21421861 104 17114391888399370115", "21524375 3 17479730520763734461", "21650355 55 18410856581494453801", "22112679 90 17676786278957049100", "22182313 1 17417254217759032116", "23366157 5 17614006609290444589", "23402539 116 18272362067190643829", "23419403 2 17612274813762291501", "23493267 7 18126560129367009280", "23503958 8 18262231119596997458", "23557571 272 18411135831609754096", "23559900 14 18270130011083370094", "23845131 108 17620208533603347393", "3091708 16 8989727448472854873", "5902787 121 18191871338731223715", "59755656 520 17975124349312214461", "6049 1 17845666845709904164", "6442390 28 17836662824800268177", "7364860 26 17691135146444430261", "77188 2 18265894846843674153", "81228 2 18340782450709527553", "90316 7 18411709794012212441" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35958, 10, -2 }, { 757, 10, -2 }, { 347, 10, -2 }, { 12, 10, -1 }, { 664, 10, -2 }, { 393, 10, -2 }, { -34, 10, -2 }, { -472, 10, -2 }, { 254, 10, -2 }, { -5, 10, 0 }, { 31, 10, -2 }, { 6, 10, -1 }, { -7, 10, -2 }, { 48, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 743174, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 209, 10, 0 } } } } }, 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, 12, 20, 16, 24, 14, 6, 13, 21, 10, 22, 4, 15, 9, 17, 5, 18, 23, 11, 19, 8, 3, 7, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.57", "11 0.09", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.14", "18 0.14", "2 -0.81", "3 0.33", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 0.27", "5 0.27", "9 0.42" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 10, 0 } }, { 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 { "5", "1 1 acceptor", "1 12 hydrophobe", "1 2 cation", "5 2 4 5 6 7 rings", "6 11 13 14 15 16 17 rings" } } }, count { heavy-atom 18, 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 2 } } }