PC-Compounds ::= { { id { id cid 56523218 }, 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, 55, 56, 57, 58 }, element { o, 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 13, 14, 24, 7, 12, 13, 10, 11, 14, 16, 24, 49, 8, 9, 32, 10, 33, 34, 11, 35, 36, 37, 38, 39, 40, 15, 41, 42, 16, 17, 18, 43, 44, 19, 21, 22, 45, 46, 47, 20, 48, 23, 27, 25, 50, 26, 51, 24, 28, 29, 52, 29, 53, 30, 54, 31, 55, 56, 31, 57, 58 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 1998, 10, -4 }, { -51288, 10, -4 }, { 52195, 10, -4 }, { 5093, 10, -4 }, { -36507, 10, -4 }, { 31608, 10, -4 }, { -878, 10, -3 }, { -17253, 10, -4 }, { -14079, 10, -4 }, { -32053, 10, -4 }, { -28973, 10, -4 }, { 1449, 10, -3 }, { 9333, 10, -4 }, { -47285, 10, -4 }, { 19959, 10, -4 }, { 23835, 10, -4 }, { -54533, 10, -4 }, { 29577, 10, -4 }, { 28891, 10, -4 }, { 43277, 10, -4 }, { -50508, 10, -4 }, { -65458, 10, -4 }, { 51442, 10, -4 }, { 45315, 10, -4 }, { -57408, 10, -4 }, { -72359, 10, -4 }, { 4904, 10, -3 }, { 65187, 10, -4 }, { -68333, 10, -4 }, { 62767, 10, -4 }, { 7081, 10, -3 }, { -97, 10, -2 }, { -16167, 10, -4 }, { -13901, 10, -4 }, { -8524, 10, -4 }, { -12687, 10, -4 }, { -37869, 10, -4 }, { -33784, 10, -4 }, { -30713, 10, -4 }, { -32642, 10, -4 }, { 9427, 10, -4 }, { 22801, 10, -4 }, { 1163, 10, -3 }, { 25023, 10, -4 }, { 38276, 10, -4 }, { 24673, 10, -4 }, { 33133, 10, -4 }, { 22721, 10, -4 }, { 2701, 10, -3 }, { -42002, 10, -4 }, { -68677, 10, -4 }, { -54271, 10, -4 }, { -80865, 10, -4 }, { 42953, 10, -4 }, { 7163, 10, -3 }, { -73705, 10, -4 }, { 672, 10, -2 }, { 81484, 10, -4 } }, y { { -5231, 10, -4 }, { 12346, 10, -4 }, { 1047, 10, -3 }, { 10581, 10, -4 }, { 11719, 10, -4 }, { 5514, 10, -4 }, { 14278, 10, -4 }, { 2242, 10, -4 }, { 20282, 10, -4 }, { 5913, 10, -4 }, { 23494, 10, -4 }, { 17475, 10, -4 }, { 943, 10, -4 }, { 7227, 10, -4 }, { 30285, 10, -4 }, { -1855, 10, -4 }, { -4693, 10, -4 }, { 37635, 10, -4 }, { -11432, 10, -4 }, { -14129, 10, -4 }, { -17358, 10, -4 }, { -3348, 10, -4 }, { -6711, 10, -4 }, { 3832, 10, -4 }, { -28681, 10, -4 }, { -14669, 10, -4 }, { -24037, 10, -4 }, { -9177, 10, -4 }, { -27336, 10, -4 }, { -26493, 10, -4 }, { -19086, 10, -4 }, { 2199, 10, -3 }, { -6154, 10, -4 }, { -1375, 10, -4 }, { 29405, 10, -4 }, { 13434, 10, -4 }, { -292, 10, -3 }, { 13439, 10, -4 }, { 31406, 10, -4 }, { 27152, 10, -4 }, { 19672, 10, -4 }, { 10905, 10, -4 }, { 37004, 10, -4 }, { 28249, 10, -4 }, { 31407, 10, -4 }, { 40342, 10, -4 }, { 46826, 10, -4 }, { -17244, 10, -4 }, { 12564, 10, -4 }, { -18517, 10, -4 }, { 6475, 10, -4 }, { -38544, 10, -4 }, { -13622, 10, -4 }, { -29924, 10, -4 }, { -3526, 10, -4 }, { -36151, 10, -4 }, { -34198, 10, -4 }, { -21043, 10, -4 } }, z { { 11047, 10, -4 }, { 18566, 10, -4 }, { 21489, 10, -4 }, { -5938, 10, -4 }, { 461, 10, -4 }, { 12406, 10, -4 }, { -7289, 10, -4 }, { -11592, 10, -4 }, { 5782, 10, -4 }, { -12275, 10, -4 }, { 4772, 10, -4 }, { -14789, 10, -4 }, { 3315, 10, -4 }, { 8122, 10, -4 }, { -8604, 10, -4 }, { 3836, 10, -4 }, { 3551, 10, -4 }, { -17833, 10, -4 }, { -4023, 10, -4 }, { -3431, 10, -4 }, { 7785, 10, -4 }, { -5015, 10, -4 }, { 5268, 10, -4 }, { 13797, 10, -4 }, { 3452, 10, -4 }, { -9349, 10, -4 }, { -11447, 10, -4 }, { 5936, 10, -4 }, { -5115, 10, -4 }, { -10773, 10, -4 }, { -211, 10, -3 }, { -15053, 10, -4 }, { -4644, 10, -4 }, { -21389, 10, -4 }, { 8266, 10, -4 }, { 14215, 10, -4 }, { -1499, 10, -3 }, { -20059, 10, -4 }, { -2616, 10, -4 }, { 14415, 10, -4 }, { -24271, 10, -4 }, { -17481, 10, -4 }, { -6201, 10, -4 }, { 866, 10, -4 }, { -20148, 10, -4 }, { -27237, 10, -4 }, { -13073, 10, -4 }, { -1079, 10, -3 }, { 18096, 10, -4 }, { 14452, 10, -4 }, { -8376, 10, -4 }, { 6745, 10, -4 }, { -1602, 10, -3 }, { -18268, 10, -4 }, { 12611, 10, -4 }, { -8491, 10, -4 }, { -17016, 10, -4 }, { -163, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035E79D200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 872723, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45698, 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 16271924939367432489", "10391435 84 18337663213441423707", "11135609 12 18338227271174433030", "1200032 147 14548164558915120408", "12166972 35 18411703184021062616", "12596602 18 17846779598632371763", "12623949 98 17917437467408454366", "131258 43 18200051590011230660", "13690498 29 17749391421601882909", "13782708 43 18272088245524375274", "14068700 675 18335139778078178777", "14117953 113 18261103068423210127", "14251740 57 18410576210176904972", "14251764 30 18336265626909384190", "14556957 393 15719680848798166927", "14955137 171 18413388730872003996", "15183329 4 13190339050117432063", "15352257 5 18341333309903177830", "15510800 12 18187935027544436963", "16994733 274 11747231194450928390", "1813 80 18188208698449337556", "18222031 100 18040152894721335680", "18608769 82 18413670193275244006", "19841028 212 18042971059557512523", "20028762 73 18409728482296109747", "20105231 36 16989130838538695734", "21623969 137 17489590034750691918", "21756936 100 10375866382122965181", "21774942 28 7853578998238039526", "23522609 53 18121815813644760796", "23559900 14 18041562563376128129", "23569914 2 12110039399515537631", "23569943 247 18049722910891832514", "24771293 8 18334579057951645640", "249057 3 18041278769507604821", "25222932 49 18040988528217500858", "2838139 119 8502361222584446675", "3004659 81 18040711502773725711", "312425 54 18130232553917056403", "3383291 50 18262520407578967851", "397830 11 18201429290279602144", "504579 68 13767930066426382426", "5104073 3 17917705760571136834", "5385378 56 11455896849534224980", "6009941 240 17917151568504444337", "8863177 126 18343302539829226282", "9896288 288 17844814676890661545", "999808 66 18202003192210152823" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60541, 10, -2 }, { 2047, 10, -2 }, { 351, 10, -2 }, { 15, 10, -1 }, { 858, 10, -2 }, { 101, 10, -2 }, { -18, 10, -2 }, { -1822, 10, -2 }, { -62, 10, -2 }, { -81, 10, -2 }, { 144, 10, -2 }, { -82, 10, -2 }, { 59, 10, -2 }, { -2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1304541, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3298, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 62, 81, 71, 23, 103, 118, 93, 106, 55, 136, 111, 114, 131, 60, 52, 50, 28, 94, 137, 74, 123, 45, 79, 84, 134, 49, 42, 86, 56, 135, 96, 126, 63, 108, 100, 90, 112, 91, 59, 11, 105, 83, 6, 3, 40, 95, 31, 82, 61, 64, 51, 7, 88, 129, 128, 36, 47, 116, 132, 117, 104, 44, 133, 19, 65, 4, 26, 9, 119, 20, 10, 101, 37, 138, 76, 70, 92, 29, 87, 17, 97, 66, 21, 34, 110, 12, 121, 85, 67, 35, 15, 38, 30, 130, 54, 69, 115, 22, 68, 48, 43, 14, 120, 75, 124, 57, 18, 8, 27, 113, 78, 98, 39, 102, 107, 73, 127, 125, 41, 24, 32, 16, 2, 33, 99, 77, 13, 46, 25, 80, 58, 89, 5, 109, 53, 122, 72 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "38", "1 -0.57", "10 0.3", "11 0.3", "12 0.3", "13 0.62", "14 0.54", "16 0.12", "17 0.09", "19 -0.18", "2 -0.57", "20 0.03", "21 -0.15", "22 -0.15", "23 0.09", "24 0.54", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "4 -0.66", "48 0.15", "49 0.37", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.54", "7 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "6 17 21 22 25 26 29 rings", "6 20 23 27 28 30 31 rings", "6 5 7 8 9 10 11 rings", "6 6 16 19 20 23 24 rings" } } }, count { heavy-atom 31, 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 } } }