PC-Compounds ::= { { id { id cid 68192357 }, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 23, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 17, 22, 6, 17, 38, 22, 24, 50, 25, 28, 7, 9, 30, 8, 31, 32, 11, 12, 33, 34, 35, 13, 14, 15, 13, 36, 14, 37, 39, 40, 16, 19, 18, 41, 23, 20, 22, 21, 42, 21, 43, 44, 45, 46, 47, 25, 48, 49, 26, 27, 51, 29, 52, 29, 53, 54 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 9, below 30, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -36289, 10, -4 }, { 44565, 10, -4 }, { -53988, 10, -4 }, { 34999, 10, -4 }, { 57064, 10, -4 }, { -54092, 10, -4 }, { -5163, 10, -3 }, { -38603, 10, -4 }, { -67373, 10, -4 }, { -1454, 10, -3 }, { -26933, 10, -4 }, { -38242, 10, -4 }, { -14902, 10, -4 }, { -26211, 10, -4 }, { -2058, 10, -4 }, { 10012, 10, -4 }, { -45051, 10, -4 }, { 22046, 10, -4 }, { -2094, 10, -4 }, { 22011, 10, -4 }, { 994, 10, -3 }, { 34634, 10, -4 }, { -47292, 10, -4 }, { 4681, 10, -3 }, { 47938, 10, -4 }, { 39785, 10, -4 }, { 41085, 10, -4 }, { 58043, 10, -4 }, { 50365, 10, -4 }, { -46097, 10, -4 }, { -5174, 10, -3 }, { -59852, 10, -4 }, { -75796, 10, -4 }, { -67555, 10, -4 }, { -69012, 10, -4 }, { -27108, 10, -4 }, { -47252, 10, -4 }, { -60901, 10, -4 }, { -6143, 10, -4 }, { -26358, 10, -4 }, { 1002, 10, -3 }, { -11214, 10, -4 }, { 3128, 10, -3 }, { 9923, 10, -4 }, { -5663, 10, -3 }, { -39005, 10, -4 }, { -47822, 10, -4 }, { 46314, 10, -4 }, { 55654, 10, -4 }, { 2686, 10, -3 }, { 32576, 10, -4 }, { 34878, 10, -4 }, { 65423, 10, -4 }, { 51549, 10, -4 } }, y { { 28277, 10, -4 }, { -1759, 10, -3 }, { 13856, 10, -4 }, { -6083, 10, -4 }, { 14693, 10, -4 }, { 15334, 10, -4 }, { 1873, 10, -4 }, { -4593, 10, -4 }, { 21376, 10, -4 }, { -16541, 10, -4 }, { -186, 10, -3 }, { -13299, 10, -4 }, { -7834, 10, -4 }, { -19272, 10, -4 }, { -22737, 10, -4 }, { -16118, 10, -4 }, { 20493, 10, -4 }, { -22087, 10, -4 }, { -35324, 10, -4 }, { -34674, 10, -4 }, { -41292, 10, -4 }, { -15193, 10, -4 }, { 17353, 10, -4 }, { 1362, 10, -4 }, { 14281, 10, -4 }, { 24925, 10, -4 }, { 36753, 10, -4 }, { 26355, 10, -4 }, { 37565, 10, -4 }, { 22278, 10, -4 }, { 3242, 10, -4 }, { -5079, 10, -4 }, { 14912, 10, -4 }, { 22869, 10, -4 }, { 31095, 10, -4 }, { 487, 10, -3 }, { -15484, 10, -4 }, { 769, 10, -3 }, { -5648, 10, -4 }, { -2574, 10, -3 }, { -6028, 10, -4 }, { -40988, 10, -4 }, { -39526, 10, -4 }, { -51128, 10, -4 }, { 21959, 10, -4 }, { 21302, 10, -4 }, { 6529, 10, -4 }, { 329, 10, -3 }, { -4852, 10, -4 }, { -4816, 10, -4 }, { 24188, 10, -4 }, { 45324, 10, -4 }, { 26471, 10, -4 }, { 46683, 10, -4 } }, z { { 11388, 10, -4 }, { 7191, 10, -4 }, { 6835, 10, -4 }, { -10523, 10, -4 }, { 3268, 10, -4 }, { -7544, 10, -4 }, { -14538, 10, -4 }, { -10468, 10, -4 }, { -11999, 10, -4 }, { -2954, 10, -4 }, { -17603, 10, -4 }, { 425, 10, -4 }, { -13846, 10, -4 }, { 4181, 10, -4 }, { 946, 10, -4 }, { -1309, 10, -4 }, { 15063, 10, -4 }, { 2448, 10, -4 }, { 6957, 10, -4 }, { 8457, 10, -4 }, { 10714, 10, -4 }, { 96, 10, -4 }, { 29612, 10, -4 }, { -14262, 10, -4 }, { -6697, 10, -4 }, { -10194, 10, -4 }, { -3003, 10, -4 }, { 10036, 10, -4 }, { 7321, 10, -4 }, { -1041, 10, -3 }, { -25431, 10, -4 }, { -12355, 10, -4 }, { -9292, 10, -4 }, { -22844, 10, -4 }, { -7214, 10, -4 }, { -26135, 10, -4 }, { 6096, 10, -4 }, { 11013, 10, -4 }, { -19895, 10, -4 }, { 1291, 10, -3 }, { -5325, 10, -4 }, { 8631, 10, -4 }, { 11403, 10, -4 }, { 15321, 10, -4 }, { 32949, 10, -4 }, { 35554, 10, -4 }, { 31103, 10, -4 }, { -25036, 10, -4 }, { -12447, 10, -4 }, { -16442, 10, -4 }, { -18265, 10, -4 }, { -5436, 10, -4 }, { 17989, 10, -4 }, { 13061, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0410886500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 780068, 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 { "10439779 11 18194107745904587096", "10615611 76 17986400984180678089", "11135609 201 18340772657841253843", "11720765 8 18129107728359225630", "11828422 8 17701234054009467144", "12422481 6 17168134659285461180", "12925494 130 18261107487364068277", "13590594 115 17472422045673300186", "13965767 371 17604972854422127014", "14251740 57 9007062374703013646", "14251764 75 18411422833987724705", "14790565 3 18411420591940800235", "15142526 21 18334575745867027571", "15320291 9 17620470650461093928", "15351339 4 18342167916564172785", "16067690 210 17489040278900172945", "16112460 7 18410856521460298984", "16708801 149 18194954373831396256", "16991981 162 17774722073435200591", "17627616 140 18340485565242881833", "1768 23 17773334356717194817", "20715895 44 18337664313348371792", "21033648 29 18187366592795783542", "21223535 225 18130240285127584420", "21307412 95 10014493188754551146", "21585480 29 12252762507285982820", "21591340 35 18411697704022087936", "21774942 28 17775289353127379280", "22122407 14 18192999210539991881", "23398203 216 18121516896531242889", "23569914 152 10158032091979069025", "2748736 6 18337661018570645572", "3680242 22 18187638112070047664", "376196 1 18337110167973224174", "393628 179 17557128808530921480", "5104073 3 17967247606966997131", "5951187 136 18342742888631923310", "613672 6 11024104335238908510" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57012, 10, -2 }, { 162, 10, -1 }, { 543, 10, -2 }, { 174, 10, -2 }, { 21, 10, -1 }, { 6, 10, -1 }, { 64, 10, -2 }, { -1927, 10, -2 }, { -34, 10, -2 }, { -512, 10, -2 }, { 228, 10, -2 }, { 228, 10, -2 }, { -93, 10, -2 }, { -105, 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 { 1218593, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3152, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 96, 57, 27, 24, 122, 4, 7, 67, 110, 121, 47, 12, 36, 86, 34, 102, 30, 88, 1, 33, 81, 101, 46, 20, 114, 79, 45, 38, 55, 115, 10, 16, 6, 83, 56, 50, 80, 124, 71, 61, 95, 89, 103, 17, 85, 31, 73, 60, 26, 54, 100, 91, 94, 19, 39, 40, 99, 28, 98, 14, 29, 78, 87, 44, 63, 69, 92, 68, 15, 8, 76, 9, 65, 70, 109, 23, 22, 41, 112, 105, 64, 5, 77, 84, 25, 48, 123, 108, 11, 18, 119, 90, 66, 75, 49, 37, 52, 32, 21, 74, 3, 120, 116, 62, 117, 118, 82, 35, 53, 106, 97, 113, 13, 111, 125, 58, 51, 72, 107, 93, 43, 104, 42, 59 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.57", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "16 -0.15", "17 0.57", "18 0.09", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.54", "23 0.06", "24 0.44", "25 0.17", "26 -0.15", "27 -0.15", "28 0.16", "29 -0.15", "3 -0.73", "36 0.15", "37 0.15", "38 0.37", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.62", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 0.3", "7 0.14", "8 -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 { 9, 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 donor", "1 4 donor", "1 5 acceptor", "6 15 16 18 19 20 21 rings", "6 5 25 26 27 28 29 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 29, 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 4 } } }