PC-Compound ::= { id { id cid 1346990 }, 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 }, element { cl, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 15, 9, 10, 11, 7, 9, 10, 10, 11, 26, 12, 13, 9, 11, 14, 15, 27, 16, 28, 17, 29, 18, 18, 30, 20, 31, 32, 20, 21, 22, 33, 23, 34, 24, 35, 25, 36, 25, 37, 38 }, order { single, double, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 11, right 14, rtop 17, rbottom 29, parity same, type planar }, planar { left 17, ltop 14, lbottom 31, right 20, rtop 33, rbottom 19, 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, 34, 35, 36, 37, 38 }, conformers { { x { { -19317, 10, -4 }, { -821, 10, -4 }, { -43047, 10, -4 }, { -6223, 10, -4 }, { -22335, 10, -4 }, { -24395, 10, -4 }, { -28571, 10, -4 }, { -2511, 10, -4 }, { -8231, 10, -4 }, { -30833, 10, -4 }, { -10846, 10, -4 }, { -21706, 10, -4 }, { -41328, 10, -4 }, { 10813, 10, -4 }, { -27712, 10, -4 }, { -47334, 10, -4 }, { 19999, 10, -4 }, { -40527, 10, -4 }, { 42693, 10, -4 }, { 33317, 10, -4 }, { 3867, 10, -3 }, { 56123, 10, -4 }, { 47793, 10, -4 }, { 65248, 10, -4 }, { 61081, 10, -4 }, { -30498, 10, -4 }, { -12106, 10, -4 }, { -46749, 10, -4 }, { 15287, 10, -4 }, { -57229, 10, -4 }, { 17169, 10, -4 }, { -45313, 10, -4 }, { 37498, 10, -4 }, { 28601, 10, -4 }, { 5959, 10, -3 }, { 44581, 10, -4 }, { 75597, 10, -4 }, { 68191, 10, -4 } }, y { { 44499, 10, -4 }, { 275, 10, -3 }, { -17019, 10, -4 }, { -43882, 10, -4 }, { -6166, 10, -4 }, { -29845, 10, -4 }, { 6898, 10, -4 }, { -20389, 10, -4 }, { -6748, 10, -4 }, { -17458, 10, -4 }, { -32547, 10, -4 }, { 18035, 10, -4 }, { 8088, 10, -4 }, { -21793, 10, -4 }, { 30604, 10, -4 }, { 20656, 10, -4 }, { -10659, 10, -4 }, { 31915, 10, -4 }, { -1439, 10, -4 }, { -12249, 10, -4 }, { 11773, 10, -4 }, { -3806, 10, -4 }, { 22297, 10, -4 }, { 6716, 10, -4 }, { 19767, 10, -4 }, { -3794, 10, -3 }, { 17371, 10, -4 }, { -109, 10, -4 }, { -31641, 10, -4 }, { 21716, 10, -4 }, { -439, 10, -4 }, { 41652, 10, -4 }, { -2226, 10, -3 }, { 14424, 10, -4 }, { -13904, 10, -4 }, { 32452, 10, -4 }, { 4749, 10, -4 }, { 27957, 10, -4 } }, z { { -8521, 10, -4 }, { 3797, 10, -4 }, { -28, 10, -2 }, { -2086, 10, -4 }, { 395, 10, -4 }, { -1094, 10, -4 }, { 1122, 10, -4 }, { -406, 10, -4 }, { 1268, 10, -4 }, { -1046, 10, -4 }, { -1241, 10, -4 }, { -3519, 10, -4 }, { 6467, 10, -4 }, { -1054, 10, -4 }, { -2803, 10, -4 }, { 7185, 10, -4 }, { -379, 10, -4 }, { 2549, 10, -4 }, { -252, 10, -4 }, { -1045, 10, -4 }, { -2863, 10, -4 }, { 316, 10, -3 }, { -2086, 10, -4 }, { 3938, 10, -4 }, { 1314, 10, -4 }, { -1844, 10, -4 }, { -8532, 10, -4 }, { 11045, 10, -4 }, { -2188, 10, -4 }, { 1154, 10, -3 }, { 297, 10, -4 }, { 3214, 10, -4 }, { -1844, 10, -4 }, { -5949, 10, -4 }, { 5259, 10, -4 }, { -4216, 10, -4 }, { 6583, 10, -4 }, { 1898, 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 "00148DAE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1020844, 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 { 40597, 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 { "10411042 1 17835238231108332559", "10493431 412 18339366271058393977", "10670039 82 18411133663010030704", "10871710 139 18412539934081720991", "11135609 187 18265039255526424981", "12107183 9 18191576464184725746", "12173636 292 18410011005291794183", "12390115 104 18271539627449072218", "12788726 201 18263633138097611858", "12978246 48 18335424543401180532", "138480 1 17113819587863652127", "13965767 371 17752487559929259326", "14251764 75 18127421050945317737", "14508225 48 17910660292288412015", "14790565 3 18197505017284927617", "15320467 1 18194402414762816156", "15419008 145 18263625408417261800", "16087824 20 18341330102939734095", "19246450 95 17611717061204368114", "20101258 96 17904493148299517202", "20715895 44 18195806271962126520", "21236236 1 18341612641838205747", "21315764 268 18118121372754140372", "23227448 37 18412545392325706253", "25019877 29 18131360725956823903", "283562 15 18411133654547203451", "3421961 26 9115992627664504858", "350125 39 18341614845594278833", "474144 1 17460340899717618924", "508706 21 18199733903547867384", "5104073 3 18260827090593285826", "6327066 14 18336541595696200373", "6700243 42 17480058549281123758", "7808743 9 18411133628291278280", "9981440 41 18335145258772927691" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48879, 10, -2 }, { 1312, 10, -2 }, { 518, 10, -2 }, { 71, 10, -2 }, { 19, 10, 0 }, { 8, 10, -2 }, { 0, 10, 0 }, { -976, 10, -2 }, { -182, 10, -2 }, { -516, 10, -2 }, { 99, 10, -2 }, { -18, 10, -2 }, { -24, 10, -2 }, { -13, 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 { 1060614, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2648, 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 "2012.02.08" }, value ivec { 1, 12, 4, 9, 11, 2, 10, 6, 3, 8, 7, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "38", "1 -0.18", "10 0.69", "11 0.62", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.03", "2 -0.57", "20 -0.18", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 -0.24", "6 -0.49", "7 0.12", "8 0.03", "9 0.62" } }, { 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 { 34, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 8 anion", "6 19 21 22 23 24 25 rings", "6 5 6 8 9 10 11 rings", "6 7 12 13 15 16 18 rings" } } }, count { heavy-atom 25, 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 } }