PC-Compounds ::= { { id { id cid 57169289 }, 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 { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 26, 26, 26 }, aid2 { 12, 25, 4, 11, 16, 36, 19, 25, 42, 7, 8, 10, 9, 13, 14, 15, 11, 27, 12, 28, 12, 29, 30, 31, 17, 32, 18, 33, 20, 21, 22, 34, 22, 35, 23, 24, 23, 37, 24, 38, 39, 40, 41, 26, 43, 44, 45 }, order { double, double, single, double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 3, ltop -1, lbottom 4, right 11, rtop 9, rbottom 12, parity any, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { -13226, 10, -4 }, { 63666, 10, -4 }, { 4718, 10, -4 }, { 12358, 10, -4 }, { 61775, 10, -4 }, { -32786, 10, -4 }, { -23348, 10, -4 }, { -46122, 10, -4 }, { -11168, 10, -4 }, { -29664, 10, -4 }, { -6873, 10, -4 }, { -16503, 10, -4 }, { -27718, 10, -4 }, { -47971, 10, -4 }, { -57003, 10, -4 }, { 24773, 10, -4 }, { -60704, 10, -4 }, { -69736, 10, -4 }, { 49439, 10, -4 }, { 29326, 10, -4 }, { 32553, 10, -4 }, { -71586, 10, -4 }, { 41659, 10, -4 }, { 44886, 10, -4 }, { 67946, 10, -4 }, { 81309, 10, -4 }, { -4582, 10, -4 }, { -36463, 10, -4 }, { -2994, 10, -3 }, { -19965, 10, -4 }, { -36618, 10, -4 }, { -39592, 10, -4 }, { -5573, 10, -3 }, { -62144, 10, -4 }, { -78209, 10, -4 }, { 9277, 10, -4 }, { 23527, 10, -4 }, { 29113, 10, -4 }, { -81499, 10, -4 }, { 4451, 10, -3 }, { 50844, 10, -4 }, { 66846, 10, -4 }, { 80025, 10, -4 }, { 88063, 10, -4 }, { 85694, 10, -4 } }, y { { 19522, 10, -4 }, { -14784, 10, -4 }, { 18866, 10, -4 }, { 17644, 10, -4 }, { -8357, 10, -4 }, { 1233, 10, -4 }, { 695, 10, -4 }, { -4726, 10, -4 }, { 631, 10, -3 }, { 7384, 10, -4 }, { 13293, 10, -4 }, { 13834, 10, -4 }, { -6425, 10, -4 }, { -17918, 10, -4 }, { 2779, 10, -4 }, { 11119, 10, -4 }, { -23608, 10, -4 }, { -2909, 10, -4 }, { -1863, 10, -4 }, { 5838, 10, -4 }, { 9907, 10, -4 }, { -16102, 10, -4 }, { -652, 10, -4 }, { 3417, 10, -4 }, { -14239, 10, -4 }, { -20259, 10, -4 }, { 5532, 10, -4 }, { 7922, 10, -4 }, { -16949, 10, -4 }, { -6252, 10, -4 }, { -1695, 10, -4 }, { -23909, 10, -4 }, { 13073, 10, -4 }, { -33881, 10, -4 }, { 2932, 10, -4 }, { 21545, 10, -4 }, { 6599, 10, -4 }, { 13974, 10, -4 }, { -20532, 10, -4 }, { -4481, 10, -4 }, { 2545, 10, -4 }, { -8831, 10, -4 }, { -27794, 10, -4 }, { -12422, 10, -4 }, { -25019, 10, -4 } }, z { { -24627, 10, -4 }, { -17878, 10, -4 }, { -4009, 10, -4 }, { 701, 10, -3 }, { 4727, 10, -4 }, { -1078, 10, -4 }, { 10134, 10, -4 }, { -744, 10, -4 }, { 9442, 10, -4 }, { -12626, 10, -4 }, { -2838, 10, -4 }, { -14331, 10, -4 }, { 22649, 10, -4 }, { -4876, 10, -4 }, { 3708, 10, -4 }, { 6436, 10, -4 }, { -4558, 10, -4 }, { 4027, 10, -4 }, { 5302, 10, -4 }, { -5646, 10, -4 }, { 1795, 10, -3 }, { -107, 10, -4 }, { -6213, 10, -4 }, { 17382, 10, -4 }, { -6394, 10, -4 }, { -2839, 10, -4 }, { 18009, 10, -4 }, { -21076, 10, -4 }, { 20586, 10, -4 }, { 30392, 10, -4 }, { 26933, 10, -4 }, { -8362, 10, -4 }, { 6975, 10, -4 }, { -7773, 10, -4 }, { 7496, 10, -4 }, { 15844, 10, -4 }, { -14806, 10, -4 }, { 27425, 10, -4 }, { 142, 10, -4 }, { -15912, 10, -4 }, { 26433, 10, -4 }, { 1354, 10, -3 }, { 4983, 10, -4 }, { 704, 10, -4 }, { -11654, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0368558900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 924372, 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 { 40602, 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 { "10 15 14908177564886960946", "10674148 151 18113336379844375289", "10692045 39 12247137272781097284", "12166972 35 18412545435650139984", "12596602 18 17417808486845206483", "12616971 3 16200141115103640192", "12760667 363 18259707791665937753", "12895836 83 11963389665480487401", "12895837 130 8069729798329147538", "13533116 47 17916864737339674672", "13540713 5 16155655845027156472", "13668630 136 18411981356157080490", "13673619 4 18408603656310172940", "13685833 64 18273214192844117600", "13690498 29 17894907404080700356", "13782708 43 18410287029796490278", "13911987 19 15647049365988746563", "14123256 34 18334577962064468083", "14294032 229 17315345939494898805", "14347332 77 17604694586920563248", "14420673 8 18413108381598757079", "14556957 393 15936696964825184182", "14767858 380 16298103181263420632", "14849402 71 15769190857708354594", "14931854 50 16009027263806409082", "15183329 4 16008744706218397473", "15198563 99 16805874118312763733", "15238133 3 12247673911917271882", "15352257 5 18412546496465013342", "15510800 12 18336560385803931315", "16994733 274 8070037649016605527", "18643901 69 18260833669908026966", "20554085 129 11312057621522790701", "21150785 3 14129059222939845915", "21307412 95 17894633695017076067", "21403212 168 16056881304287824477", "21792934 111 14476698381594113883", "22224240 67 12607408797740958725", "23522609 53 18042431091410089957", "23559900 14 16950851430431058404", "23569917 315 18264491866672572447", "23569943 247 18114172000724664379", "23576562 1 15575846200308909871", "3004659 81 17603302669903889348", "3178227 256 17489866034572124942", "34797466 226 18113900490219668420", "4107672 100 17677044630188872357", "437815 12 18335140907913073169", "465052 167 17989207053913844084", "504579 68 16008751299621269210", "5104073 3 14979136686194122291", "54039377 194 18130511851983807406", "543368 44 8646778790086588787", "57307002 29 15574715854530511715", "5937810 71 13262669306260769311", "59755656 215 18408041793052263882", "6058803 2 15939478626650057552", "636775 72 9511458926824485286", "86090 222 18201166477321596534", "999808 66 18059855039447939350" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50839, 10, -2 }, { 2125, 10, -2 }, { 204, 10, -2 }, { 169, 10, -2 }, { 1379, 10, -2 }, { 62, 10, -2 }, { 1, 10, -2 }, { 1793, 10, -2 }, { 54, 10, -2 }, { 3, 10, -1 }, { 58, 10, -2 }, { 42, 10, -2 }, { -52, 10, -2 }, { 147, 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 { 1100983, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2772, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 5, 15, 13, 7, 2, 8, 9, 16, 6, 12, 4, 3, 11, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.57", "10 -0.14", "11 0.44", "12 0.56", "13 0.14", "14 -0.15", "15 -0.15", "16 0.1", "17 -0.15", "18 -0.15", "19 0.12", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.57", "26 0.06", "27 0.15", "28 0.15", "3 -0.49", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.4", "37 0.15", "38 0.15", "39 0.15", "4 -0.46", "40 0.15", "41 0.15", "42 0.37", "5 -0.55", "6 -0.03", "7 -0.14", "8 0.03", "9 -0.14" } }, { 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 { 5, 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 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 16 19 20 21 23 24 rings", "6 6 7 9 10 11 12 rings", "6 8 14 15 17 18 22 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 18 } } }