PC-Compounds ::= { { id { id cid 51114062 }, 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 }, element { s, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 27 }, aid2 { 19, 20, 14, 26, 27, 7, 10, 14, 17, 20, 20, 21, 41, 8, 11, 28, 9, 29, 30, 10, 12, 13, 31, 32, 33, 15, 34, 16, 35, 18, 16, 17, 36, 19, 37, 38, 39, 40, 22, 23, 24, 42, 25, 43, 26, 44, 26, 45, 46, 47, 48 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 11, below 28, 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 }, conformers { { x { { 16423, 10, -4 }, { -43309, 10, -4 }, { 66384, 10, -4 }, { -47949, 10, -4 }, { 12722, 10, -4 }, { 35337, 10, -4 }, { -57096, 10, -4 }, { -47974, 10, -4 }, { -34851, 10, -4 }, { -35046, 10, -4 }, { -65745, 10, -4 }, { -23332, 10, -4 }, { -23584, 10, -4 }, { -51171, 10, -4 }, { -11813, 10, -4 }, { -11939, 10, -4 }, { 291, 10, -4 }, { -65543, 10, -4 }, { 274, 10, -4 }, { 21968, 10, -4 }, { 43348, 10, -4 }, { 57268, 10, -4 }, { 37171, 10, -4 }, { 65009, 10, -4 }, { 44911, 10, -4 }, { 5883, 10, -3 }, { 59416, 10, -4 }, { -63614, 10, -4 }, { -51399, 10, -4 }, { -47059, 10, -4 }, { -72086, 10, -4 }, { -72313, 10, -4 }, { -59588, 10, -4 }, { -23542, 10, -4 }, { -23332, 10, -4 }, { -3, 10, -1 }, { -66369, 10, -4 }, { -71965, 10, -4 }, { -68937, 10, -4 }, { -8002, 10, -4 }, { 41312, 10, -4 }, { 62212, 10, -4 }, { 26412, 10, -4 }, { 75847, 10, -4 }, { 39473, 10, -4 }, { 53375, 10, -4 }, { 53521, 10, -4 }, { 66967, 10, -4 } }, y { { 38195, 10, -4 }, { -31875, 10, -4 }, { -26892, 10, -4 }, { -9939, 10, -4 }, { 12657, 10, -4 }, { 19543, 10, -4 }, { 897, 10, -4 }, { 12102, 10, -4 }, { 8629, 10, -4 }, { -4297, 10, -4 }, { 6186, 10, -4 }, { 16338, 10, -4 }, { -9792, 10, -4 }, { -23209, 10, -4 }, { 10931, 10, -4 }, { -2045, 10, -4 }, { 1866, 10, -3 }, { -27083, 10, -4 }, { 32425, 10, -4 }, { 21989, 10, -4 }, { 7563, 10, -4 }, { 847, 10, -3 }, { -4924, 10, -4 }, { -3107, 10, -4 }, { -16502, 10, -4 }, { -15593, 10, -4 }, { -39325, 10, -4 }, { -2856, 10, -4 }, { 22137, 10, -4 }, { 11353, 10, -4 }, { 14425, 10, -4 }, { -1548, 10, -4 }, { 9872, 10, -4 }, { 26201, 10, -4 }, { -1974, 10, -3 }, { -634, 10, -3 }, { -38002, 10, -4 }, { -23146, 10, -4 }, { -23651, 10, -4 }, { 39355, 10, -4 }, { 27782, 10, -4 }, { 18134, 10, -4 }, { -6175, 10, -4 }, { -2339, 10, -4 }, { -25874, 10, -4 }, { -40051, 10, -4 }, { -41143, 10, -4 }, { -47235, 10, -4 } }, z { { -2408, 10, -4 }, { -5384, 10, -4 }, { 1962, 10, -4 }, { 1009, 10, -4 }, { -877, 10, -4 }, { -11, 10, -2 }, { 5696, 10, -4 }, { 11119, 10, -4 }, { 4842, 10, -4 }, { -471, 10, -4 }, { -5804, 10, -4 }, { 4703, 10, -4 }, { -6025, 10, -4 }, { -1514, 10, -4 }, { -997, 10, -4 }, { -6302, 10, -4 }, { -1355, 10, -4 }, { 1022, 10, -4 }, { -2197, 10, -4 }, { -1366, 10, -4 }, { -296, 10, -4 }, { -235, 10, -4 }, { 406, 10, -4 }, { 525, 10, -4 }, { 1166, 10, -4 }, { 1225, 10, -4 }, { 2654, 10, -4 }, { 13648, 10, -4 }, { 8429, 10, -4 }, { 22012, 10, -4 }, { -2359, 10, -4 }, { -9847, 10, -4 }, { -14085, 10, -4 }, { 9237, 10, -4 }, { -10298, 10, -4 }, { -10782, 10, -4 }, { 912, 10, -4 }, { -6872, 10, -4 }, { 10812, 10, -4 }, { -2816, 10, -4 }, { -1547, 10, -4 }, { -779, 10, -4 }, { 389, 10, -4 }, { 566, 10, -4 }, { 1683, 10, -4 }, { 11761, 10, -4 }, { -6397, 10, -4 }, { 319, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030BF04E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 952176, 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 { 40682, 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 { "10622 236 17842259643891260463", "10939801 23 18200874106223131084", "117089 54 18336556026312094083", "11756154 67 18339647741951485054", "11963148 33 17549821535646025951", "12107183 9 18341342097954749225", "12166972 35 17821733814936909342", "12422481 6 17346599643032994838", "12596602 18 17846784039654988104", "13073987 5 18270965781638998281", "13533116 47 18195528314442168913", "13551218 46 18411983529304770780", "13782708 43 17821726165109544251", "13911852 28 18410009923075949764", "13989917 61 18264491870001695234", "14211702 104 18338807826510316123", "14251764 30 18410290281598455962", "14420673 8 18339365171346481515", "14866123 147 18195811760761844193", "15042514 8 18266459794031169876", "15361156 5 18041289841078504333", "15927050 60 17693939996570577652", "16120349 21 18198350546037017512", "16728300 4 18272088318781451919", "16992752 21 18339935831710484316", "16993089 31 17313401049622341619", "17492 89 18194402423515488579", "17857418 61 18411702105688501501", "1813 80 17821729442539551724", "1979834 28 17346328089567985230", "20028762 73 18411417268438830546", "20982279 24 17822868606033749555", "21130935 74 18342177790630279731", "21267235 1 18411426111517451908", "21585483 132 18267285681676970959", "21682296 61 18408608063136087467", "22950370 63 18410295800631768936", "23522609 53 18121252893772168644", "23559900 14 18340198691808492297", "24893989 43 17555743457917623350", "3004659 81 18040716957419446156", "314194 84 18335431196347291568", "32027 91 18411971464573311945", "335352 9 18411136940318140741", "3421961 26 18339922718653570392", "3472631 163 8142095264138869368", "4073 2 18116155656464268104", "44880168 125 17202761489476177654", "46194498 28 17313382396236671876", "465052 167 18343305881534978156", "5104073 3 17916595361618295737", "531348 171 18334575720909431453", "559249 180 18411981391012340127", "56633871 153 18341052917320840714", "7970288 3 18410008810959352202", "9555976 147 17703803509177213193" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53282, 10, -2 }, { 1934, 10, -2 }, { 431, 10, -2 }, { 75, 10, -2 }, { 499, 10, -2 }, { 94, 10, -2 }, { -4, 10, -2 }, { 1737, 10, -2 }, { -137, 10, -2 }, { 303, 10, -2 }, { 16, 10, -2 }, { -5, 10, -1 }, { -6, 10, -2 }, { -11, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1151237, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 297, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 54, 46, 15, 87, 2, 61, 71, 14, 73, 30, 58, 25, 84, 39, 76, 10, 5, 45, 36, 72, 50, 26, 77, 7, 9, 85, 3, 68, 23, 66, 37, 51, 83, 40, 75, 18, 13, 38, 63, 88, 53, 47, 52, 41, 28, 31, 32, 43, 78, 67, 48, 17, 90, 22, 79, 4, 33, 65, 6, 55, 49, 69, 70, 11, 19, 16, 62, 24, 12, 80, 35, 64, 59, 34, 74, 82, 60, 44, 27, 8, 89, 21, 81, 86, 42, 29, 56, 20, 57 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.08", "10 0.12", "12 -0.15", "13 -0.15", "14 0.57", "15 0.05", "16 -0.15", "17 0.17", "18 0.06", "19 -0.11", "2 -0.57", "20 0.46", "21 0.1", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 0.28", "3 -0.36", "34 0.15", "35 0.15", "36 0.15", "4 -0.48", "40 0.15", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.58", "7 0.3", "8 0.14", "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 { 56, 10, -1 } }, { 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 2 acceptor", "1 3 acceptor", "1 6 donor", "3 5 6 20 cation", "5 1 5 17 19 20 rings", "5 4 7 8 9 10 rings", "6 21 22 23 24 25 26 rings", "6 9 10 12 13 15 16 rings" } } }, count { heavy-atom 27, 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 } } }