PC-Compounds ::= { { id { id cid 70622394 }, 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 }, element { o, o, o, o, 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, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 9, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18, 19, 19 }, aid2 { 9, 17, 8, 16, 35, 16, 8, 10, 13, 8, 11, 20, 21, 9, 10, 14, 12, 22, 15, 23, 24, 13, 16, 25, 26, 27, 28, 29, 30, 31, 18, 32, 33, 19, 34, 36, 37 }, order { single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -2525, 10, -3 }, { 32815, 10, -4 }, { -13868, 10, -4 }, { -28625, 10, -4 }, { 15004, 10, -4 }, { 39633, 10, -4 }, { -249, 10, -3 }, { 29472, 10, -4 }, { -12034, 10, -4 }, { 1103, 10, -3 }, { 53967, 10, -4 }, { -806, 10, -3 }, { 546, 10, -3 }, { -6544, 10, -4 }, { 63953, 10, -4 }, { -17851, 10, -4 }, { -3261, 10, -3 }, { -46593, 10, -4 }, { -57411, 10, -4 }, { 37364, 10, -4 }, { 38801, 10, -4 }, { 18222, 10, -4 }, { 5642, 10, -3 }, { 54922, 10, -4 }, { 8638, 10, -4 }, { -14524, 10, -4 }, { -998, 10, -3 }, { 1811, 10, -4 }, { 74135, 10, -4 }, { 63489, 10, -4 }, { 61978, 10, -4 }, { -3241, 10, -3 }, { -28085, 10, -4 }, { -47954, 10, -4 }, { -20517, 10, -4 }, { -67322, 10, -4 }, { -56596, 10, -4 } }, y { { 7408, 10, -4 }, { -17111, 10, -4 }, { -30482, 10, -4 }, { -19582, 10, -4 }, { -1971, 10, -4 }, { 5986, 10, -4 }, { 1448, 10, -3 }, { -5336, 10, -4 }, { 431, 10, -3 }, { 1134, 10, -3 }, { 872, 10, -4 }, { -9002, 10, -4 }, { -12141, 10, -4 }, { 28789, 10, -4 }, { 12326, 10, -4 }, { -19786, 10, -4 }, { 9745, 10, -4 }, { 13514, 10, -4 }, { 6641, 10, -4 }, { 12627, 10, -4 }, { 11547, 10, -4 }, { 19471, 10, -4 }, { -5789, 10, -4 }, { -5061, 10, -4 }, { -22504, 10, -4 }, { 29973, 10, -4 }, { 32682, 10, -4 }, { 3501, 10, -3 }, { 8443, 10, -4 }, { 18261, 10, -4 }, { 18957, 10, -4 }, { 766, 10, -4 }, { 17969, 10, -4 }, { 22425, 10, -4 }, { -37694, 10, -4 }, { 9916, 10, -4 }, { -2304, 10, -4 } }, z { { -4795, 10, -4 }, { 1937, 10, -4 }, { 5125, 10, -4 }, { -8295, 10, -4 }, { -638, 10, -4 }, { 951, 10, -4 }, { -3296, 10, -4 }, { 846, 10, -4 }, { -3427, 10, -4 }, { -1901, 10, -4 }, { 2396, 10, -4 }, { -2162, 10, -4 }, { -769, 10, -4 }, { -4649, 10, -4 }, { 2802, 10, -4 }, { -2278, 10, -4 }, { 7186, 10, -4 }, { 357, 10, -3 }, { 7398, 10, -4 }, { 9368, 10, -4 }, { -8454, 10, -4 }, { -1804, 10, -4 }, { -5962, 10, -4 }, { 11569, 10, -4 }, { 77, 10, -4 }, { -12054, 10, -4 }, { 4984, 10, -4 }, { -8044, 10, -4 }, { 3826, 10, -4 }, { -6385, 10, -4 }, { 11285, 10, -4 }, { 13477, 10, -4 }, { 12842, 10, -4 }, { -2502, 10, -4 }, { 499, 10, -3 }, { 4456, 10, -4 }, { 13473, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04359CBA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 528203, 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 { 4066, 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 { "10493431 412 18411421695995328265", "106641 1 18335708268977106465", "10906281 52 18339655511077532766", "1100329 8 18338238266380706273", "11578080 2 17273682355155478194", "12251169 10 18411421708643152009", "12403814 3 17675920988933368285", "12616971 3 17458624549666398428", "12670543 26 10303816462394997361", "13140716 1 18337392767708594352", "13214271 11 18343298210644123262", "14787075 74 18060415781746095761", "14790565 3 18339085865139052805", "15048467 5 18060701675927727304", "15196674 1 18411418392928483999", "16945 1 18337942381656270636", "17980427 23 18261393420727939852", "19141452 34 18413671322371036414", "19591789 44 18050570642624099399", "20028762 73 18272374217954740151", "20510252 161 18198059179671743240", "20645477 56 18409445877900645212", "20681677 155 18410292523397337258", "21236236 1 18342173414101023663", "21267235 1 18337676437318654238", "21501502 16 18265336298920228773", "21637258 2 15068630421957094233", "22224240 67 18411705362059585361", "23402539 116 18343014497810116285", "23557571 272 18272658995322639350", "23558518 356 17900546983981998521", "23559900 14 18342174445900652390", "25147074 1 18190467249244366749", "2748010 2 18267294516191453540", "335352 9 18410856564499480596", "34934 24 18409445882190324714", "3545911 37 18411139113481531636", "474229 33 18410013196078393081", "5104073 3 18337944693213729442", "59554788 170 18124885551118729983", "59554788 62 17822282466775578982" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36753, 10, -2 }, { 1116, 10, -2 }, { 257, 10, -2 }, { 75, 10, -2 }, { 788, 10, -2 }, { 78, 10, -2 }, { -1, 10, -2 }, { -411, 10, -2 }, { -294, 10, -2 }, { -143, 10, -2 }, { 17, 10, -2 }, { -34, 10, -2 }, { -3, 10, -2 }, { -33, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 755427, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2115, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 19, 23, 14, 30, 44, 38, 35, 11, 15, 37, 46, 34, 21, 42, 32, 47, 26, 49, 28, 18, 10, 6, 31, 45, 24, 43, 7, 17, 36, 40, 39, 20, 1, 13, 9, 48, 50, 33, 41, 51, 12, 16, 27, 29, 4, 5, 3, 22, 8, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.36", "10 -0.15", "12 0.09", "13 -0.15", "14 0.14", "16 0.63", "17 0.42", "18 -0.29", "19 -0.3", "2 -0.57", "22 0.15", "25 0.15", "3 -0.65", "34 0.15", "35 0.5", "36 0.15", "37 0.15", "4 -0.57", "5 0.09", "6 0.06", "7 -0.14", "8 0.42", "9 0.08" } }, { 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 { 7, 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 { "8", "1 1 acceptor", "1 15 hydrophobe", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 16 anion", "6 5 7 9 10 12 13 rings" } } }, count { heavy-atom 19, 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 } } }