PC-Compounds ::= { { id { id cid 53517374 }, 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 }, element { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 26, 27, 27, 27 }, aid2 { 10, 14, 18, 44, 18, 26, 10, 15, 21, 26, 43, 8, 9, 28, 29, 11, 30, 31, 10, 12, 18, 32, 33, 13, 34, 16, 17, 15, 19, 20, 22, 35, 23, 36, 24, 37, 25, 38, 22, 23, 39, 40, 25, 41, 42, 27, 45, 46, 47 }, order { single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 7, lbottom 10, right 12, rtop 34, rbottom 13, 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 }, conformers { { x { { -14876, 10, -4 }, { -37447, 10, -4 }, { -50669, 10, -4 }, { 55308, 10, -4 }, { -915, 10, -3 }, { 45439, 10, -4 }, { -31701, 10, -4 }, { -42456, 10, -4 }, { -17452, 10, -4 }, { -13569, 10, -4 }, { -41794, 10, -4 }, { -8899, 10, -4 }, { 5217, 10, -4 }, { -9043, 10, -4 }, { -651, 10, -3 }, { 14294, 10, -4 }, { 955, 10, -3 }, { -43872, 10, -4 }, { -6866, 10, -4 }, { -1625, 10, -4 }, { 32029, 10, -4 }, { 27698, 10, -4 }, { 22954, 10, -4 }, { -2028, 10, -4 }, { 565, 10, -4 }, { 55916, 10, -4 }, { 68987, 10, -4 }, { -33496, 10, -4 }, { -33126, 10, -4 }, { -52288, 10, -4 }, { -41852, 10, -4 }, { -49611, 10, -4 }, { -32147, 10, -4 }, { -12435, 10, -4 }, { 11154, 10, -4 }, { 2587, 10, -4 }, { -8868, 10, -4 }, { 436, 10, -4 }, { 34129, 10, -4 }, { 26189, 10, -4 }, { -273, 10, -4 }, { 4326, 10, -4 }, { 47802, 10, -4 }, { -38873, 10, -4 }, { 76981, 10, -4 }, { 68188, 10, -4 }, { 71457, 10, -4 } }, y { { 19782, 10, -4 }, { -32138, 10, -4 }, { -31417, 10, -4 }, { -604, 10, -4 }, { 10775, 10, -4 }, { -15631, 10, -4 }, { -8171, 10, -4 }, { -372, 10, -3 }, { -6384, 10, -4 }, { 7299, 10, -4 }, { -10692, 10, -4 }, { -16813, 10, -4 }, { -16506, 10, -4 }, { 31089, 10, -4 }, { 24393, 10, -4 }, { -8511, 10, -4 }, { -24213, 10, -4 }, { -25647, 10, -4 }, { 4489, 10, -3 }, { 31796, 10, -4 }, { -15924, 10, -4 }, { -8219, 10, -4 }, { -23922, 10, -4 }, { 5198, 10, -3 }, { 45538, 10, -4 }, { -8286, 10, -4 }, { -10744, 10, -4 }, { -18669, 10, -4 }, { -2623, 10, -4 }, { -5574, 10, -4 }, { 7114, 10, -4 }, { -6685, 10, -4 }, { -8681, 10, -4 }, { -26686, 10, -4 }, { -2535, 10, -4 }, { -30485, 10, -4 }, { 49986, 10, -4 }, { 26862, 10, -4 }, { -1816, 10, -4 }, { -29974, 10, -4 }, { 62671, 10, -4 }, { 51216, 10, -4 }, { -21525, 10, -4 }, { -41834, 10, -4 }, { -5096, 10, -4 }, { -7508, 10, -4 }, { -21392, 10, -4 } }, z { { -17547, 10, -4 }, { 18072, 10, -4 }, { -361, 10, -4 }, { -9396, 10, -4 }, { 5933, 10, -4 }, { 5856, 10, -4 }, { -14829, 10, -4 }, { -4778, 10, -4 }, { -9982, 10, -4 }, { -5928, 10, -4 }, { 8836, 10, -4 }, { -9728, 10, -4 }, { -5679, 10, -4 }, { -5909, 10, -4 }, { 61, 10, -2 }, { -12627, 10, -4 }, { 5112, 10, -4 }, { 8013, 10, -4 }, { -7307, 10, -4 }, { 17084, 10, -4 }, { 2006, 10, -4 }, { -8784, 10, -4 }, { 8955, 10, -4 }, { 3716, 10, -4 }, { 15763, 10, -4 }, { 149, 10, -4 }, { 7261, 10, -4 }, { -17478, 10, -4 }, { -24188, 10, -4 }, { -929, 10, -3 }, { -3192, 10, -4 }, { 15386, 10, -4 }, { 13617, 10, -4 }, { -12643, 10, -4 }, { -21151, 10, -4 }, { 10626, 10, -4 }, { -16682, 10, -4 }, { 26541, 10, -4 }, { -14659, 10, -4 }, { 17385, 10, -4 }, { 2847, 10, -4 }, { 2423, 10, -3 }, { 13812, 10, -4 }, { 1766, 10, -3 }, { 2384, 10, -4 }, { 17677, 10, -4 }, { 6917, 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 "03309C3E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 686634, 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 { 50876, 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 { "10670039 82 18340779131348258478", "11582403 64 14784880267688683365", "12107183 9 17328571827552828866", "12156800 1 15623174574191966456", "12293681 160 17905295483188367773", "12788726 201 18121483666864613027", "13140716 1 18412827954145608709", "133893 2 17840283838738734703", "14363568 33 18196087970071421216", "14787075 74 18114747139193896818", "14955137 171 18199763598814738207", "15064986 96 17977643618794370689", "15927050 60 17404307789694487614", "18603816 31 12973882633470739352", "19319366 153 17328279370492409973", "20600515 1 18129400304987489511", "21796203 349 17976012995473942371", "22907989 373 17983275050525945884", "22956985 138 17829050162375940339", "23558518 356 17259612652807132039", "23559900 14 17824541018742297879", "244849 19 17753585109707151383", "249999 5 17763467609952530379", "283562 15 18337667490833211407", "392239 28 18336272296730000554", "469060 322 18339093609291258848", "5171179 24 18121209038176957515", "6677587 24 15149922517514320565", "7808743 9 17983569703111069544", "9981440 41 17337559299173251367" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53193, 10, -2 }, { 1017, 10, -2 }, { 63, 10, -1 }, { 154, 10, -2 }, { 1632, 10, -2 }, { 938, 10, -2 }, { 8, 10, -2 }, { -1104, 10, -2 }, { 149, 10, -2 }, { -56, 10, -1 }, { 248, 10, -2 }, { -76, 10, -2 }, { 34, 10, -2 }, { 84, 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 { 1126246, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 298, 10, 0 } } } } }, 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, 63, 40, 49, 62, 60, 70, 65, 32, 69, 7, 23, 51, 27, 58, 64, 67, 26, 52, 59, 39, 48, 17, 33, 55, 66, 56, 54, 2, 41, 46, 8, 42, 29, 53, 21, 35, 34, 37, 11, 20, 61, 13, 3, 19, 30, 57, 38, 43, 5, 50, 28, 45, 44, 4, 12, 16, 22, 14, 31, 47, 36, 68, 10, 25, 15, 24, 6, 9, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.08", "10 0.33", "11 0.06", "12 -0.18", "13 0.03", "14 0.04", "15 0.23", "16 -0.15", "17 -0.15", "18 0.66", "19 -0.15", "2 -0.65", "20 -0.15", "21 0.12", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.57", "27 0.06", "3 -0.57", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.5", "5 -0.57", "6 -0.55", "7 0.14", "9 -0.09" } }, { 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 { 8, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 2 3 18 anion", "4 7 8 9 11 hydrophobe", "5 1 5 10 14 15 rings", "6 13 16 17 21 22 23 rings", "6 14 15 19 20 24 25 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }