PC-Compounds ::= { { id { id cid 54664396 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, element { o, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 14, 52, 16, 18, 27, 34, 9, 11, 15, 12, 13, 18, 16, 22, 23, 9, 10, 12, 36, 13, 37, 11, 14, 38, 16, 39, 40, 41, 17, 42, 43, 19, 44, 45, 21, 46, 20, 27, 28, 21, 29, 47, 24, 48, 49, 25, 50, 51, 26, 53, 54, 26, 55, 56, 57, 58, 30, 31, 59, 33, 60, 32, 61, 32, 62, 63, 35, 64, 65, 66, 67, 68, 69, 70 }, order { single, single, 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, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 12, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 8, bottom 13, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 14, bottom 11, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 16, bottom 10, below 39, parity counterclockwise, type tetrahedral }, planar { left 29, ltop 20, lbottom 60, right 33, rtop 64, rbottom 35, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 3726, 10, -4 }, { -13223, 10, -4 }, { 49195, 10, -4 }, { -898, 10, -4 }, { -3042, 10, -4 }, { 29629, 10, -4 }, { -30339, 10, -4 }, { 8666, 10, -4 }, { 8776, 10, -4 }, { -703, 10, -4 }, { -111, 10, -2 }, { 23144, 10, -4 }, { 21808, 10, -4 }, { -6687, 10, -4 }, { -10643, 10, -4 }, { -18246, 10, -4 }, { 26003, 10, -4 }, { 42192, 10, -4 }, { -19549, 10, -4 }, { 4694, 10, -3 }, { 38925, 10, -4 }, { -36339, 10, -4 }, { -37884, 10, -4 }, { -50684, 10, -4 }, { -52244, 10, -4 }, { -59031, 10, -4 }, { -1425, 10, -3 }, { -33244, 10, -4 }, { 59823, 10, -4 }, { -22642, 10, -4 }, { -41638, 10, -4 }, { -36338, 10, -4 }, { 61457, 10, -4 }, { 3654, 10, -4 }, { 74784, 10, -4 }, { 4603, 10, -4 }, { 8914, 10, -4 }, { 4742, 10, -4 }, { -17825, 10, -4 }, { 28073, 10, -4 }, { 24556, 10, -4 }, { -13683, 10, -4 }, { -11675, 10, -4 }, { -382, 10, -3 }, { -16378, 10, -4 }, { 20198, 10, -4 }, { 41885, 10, -4 }, { -36373, 10, -4 }, { -30884, 10, -4 }, { -33066, 10, -4 }, { -3773, 10, -3 }, { -323, 10, -4 }, { -5064, 10, -3 }, { -55294, 10, -4 }, { -57929, 10, -4 }, { -52357, 10, -4 }, { -69, 10, -1 }, { -60398, 10, -4 }, { -37517, 10, -4 }, { 68376, 10, -4 }, { -1925, 10, -3 }, { -52322, 10, -4 }, { -4289, 10, -3 }, { 52859, 10, -4 }, { 14489, 10, -4 }, { -617, 10, -4 }, { 1962, 10, -4 }, { 82982, 10, -4 }, { 75034, 10, -4 }, { 76557, 10, -4 } }, y { { 44939, 10, -4 }, { -2615, 10, -4 }, { 20859, 10, -4 }, { -31831, 10, -4 }, { 65, 10, -4 }, { 12047, 10, -4 }, { 1266, 10, -3 }, { 20769, 10, -4 }, { 567, 10, -3 }, { 21928, 10, -4 }, { 11239, 10, -4 }, { 24605, 10, -4 }, { 1192, 10, -4 }, { 35849, 10, -4 }, { -8844, 10, -4 }, { 6425, 10, -4 }, { -1125, 10, -3 }, { 11145, 10, -4 }, { -18096, 10, -4 }, { -2923, 10, -4 }, { -13211, 10, -4 }, { 23731, 10, -4 }, { 8525, 10, -4 }, { 20389, 10, -4 }, { 4882, 10, -4 }, { 16217, 10, -4 }, { -29154, 10, -4 }, { -15509, 10, -4 }, { -503, 10, -3 }, { -37626, 10, -4 }, { -23983, 10, -4 }, { -35041, 10, -4 }, { -1125, 10, -3 }, { -43342, 10, -4 }, { -13437, 10, -4 }, { 26483, 10, -4 }, { 4183, 10, -4 }, { 19422, 10, -4 }, { 14542, 10, -4 }, { 28317, 10, -4 }, { 31968, 10, -4 }, { 36178, 10, -4 }, { 39233, 10, -4 }, { -15202, 10, -4 }, { -3296, 10, -4 }, { -19963, 10, -4 }, { -23519, 10, -4 }, { 32468, 10, -4 }, { 2653, 10, -3 }, { 13, 10, -4 }, { 16909, 10, -4 }, { 53727, 10, -4 }, { 12241, 10, -4 }, { 29066, 10, -4 }, { 2652, 10, -4 }, { -4154, 10, -4 }, { 13056, 10, -4 }, { 24833, 10, -4 }, { -6992, 10, -4 }, { -832, 10, -4 }, { -46395, 10, -4 }, { -22071, 10, -4 }, { -41649, 10, -4 }, { -15166, 10, -4 }, { -4395, 10, -3 }, { -52559, 10, -4 }, { -42376, 10, -4 }, { -9346, 10, -4 }, { -8654, 10, -4 }, { -24152, 10, -4 } }, z { { 263, 10, -3 }, { 1382, 10, -3 }, { 912, 10, -4 }, { -5074, 10, -4 }, { -10409, 10, -4 }, { -7713, 10, -4 }, { 10149, 10, -4 }, { -14049, 10, -4 }, { -1713, 10, -3 }, { -2018, 10, -4 }, { -5281, 10, -4 }, { -113, 10, -2 }, { -11048, 10, -4 }, { -475, 10, -4 }, { -19105, 10, -4 }, { 7094, 10, -4 }, { -8522, 10, -4 }, { -1892, 10, -4 }, { -11246, 10, -4 }, { 907, 10, -4 }, { -2406, 10, -4 }, { 2596, 10, -4 }, { 22, 10, -1 }, { -144, 10, -3 }, { 1833, 10, -3 }, { 10658, 10, -4 }, { -4601, 10, -4 }, { -10658, 10, -4 }, { 7006, 10, -4 }, { 2634, 10, -4 }, { -3424, 10, -4 }, { 3222, 10, -4 }, { 18726, 10, -4 }, { 2011, 10, -4 }, { 25099, 10, -4 }, { -22495, 10, -4 }, { -28004, 10, -4 }, { 7207, 10, -4 }, { -13226, 10, -4 }, { -2036, 10, -3 }, { -3348, 10, -4 }, { 789, 10, -3 }, { -9608, 10, -4 }, { -24923, 10, -4 }, { -26655, 10, -4 }, { -11178, 10, -4 }, { -664, 10, -4 }, { 9225, 10, -4 }, { -636, 10, -3 }, { 26913, 10, -4 }, { 29063, 10, -4 }, { 3597, 10, -4 }, { -8772, 10, -4 }, { -6289, 10, -4 }, { 27427, 10, -4 }, { 12205, 10, -4 }, { 7393, 10, -4 }, { 17308, 10, -4 }, { -15871, 10, -4 }, { 1782, 10, -4 }, { 8039, 10, -4 }, { -3093, 10, -4 }, { 8824, 10, -4 }, { 24112, 10, -4 }, { 549, 10, -4 }, { -2086, 10, -4 }, { 12789, 10, -4 }, { 19108, 10, -4 }, { 34938, 10, -4 }, { 26437, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03421CCC00000001" }, { 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 { 1027068, 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 { 61367, 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 { "10930396 42 18197191725417082256", "1100329 8 18411990160866339645", "12422481 6 18334862675351912274", "12633257 1 18341890780195150192", "12788726 201 17911823554062345535", "13140716 1 18411986849198440014", "14068700 675 17985246702745218103", "14400156 413 17329135284628616799", "14466204 15 18412550924818492319", "14866123 147 18409445890901825391", "15444296 8 15430319053648757646", "15815584 197 18051156726025881229", "16112460 7 18334295413942084522", "16728300 4 17895753968120615577", "18603816 31 17167863062765368562", "19246450 95 18120085079189300824", "21033648 29 18127973001355702856", "21703447 108 17766845305014432049", "22122407 14 16271913940161871106", "23559900 14 17630634274133429950", "24893992 56 18124321769462035331", "3178227 256 18267888167684631977", "392239 28 18408597059677820994", "46194498 28 12829505735678573378", "5104073 3 18340476868429446896", "56633871 153 18263640672076689114", "9896288 288 17977665299868707200" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68186, 10, -2 }, { 1296, 10, -2 }, { 495, 10, -2 }, { 178, 10, -2 }, { 1506, 10, -2 }, { 178, 10, -2 }, { -65, 10, -2 }, { 74, 10, -2 }, { -965, 10, -2 }, { -338, 10, -2 }, { 22, 10, -2 }, { 67, 10, -2 }, { 6, 10, -2 }, { -246, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1470794, 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 { 3756, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 29, 21, 30, 28, 34, 4, 20, 18, 17, 33, 14, 24, 27, 22, 5, 16, 19, 13, 31, 9, 6, 15, 25, 3, 32, 11, 23, 26, 10, 8, 2, 12 } } } } }, 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 { "39", "1 -0.68", "11 0.33", "12 0.3", "13 -0.03", "14 0.28", "15 0.41", "16 0.57", "17 -0.15", "18 0.62", "19 -0.14", "2 -0.57", "20 0.01", "21 -0.15", "22 0.3", "23 0.3", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.29", "34 0.28", "35 0.14", "4 -0.36", "46 0.15", "47 0.15", "5 -0.81", "52 0.4", "59 0.15", "6 -0.47", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 -0.66", "9 0.41" } }, { 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 { 9, 10, 0 } }, { 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 35 hydrophobe", "1 4 acceptor", "1 5 cation", "5 5 8 9 10 11 rings", "5 6 8 9 12 13 rings", "6 19 27 28 30 31 32 rings", "6 6 13 17 18 20 21 rings", "6 7 22 23 24 25 26 rings" } } }, count { heavy-atom 35, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }