PC-Compounds ::= { { id { id cid 70678101 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 16, 23, 18, 57, 23, 26, 62, 6, 8, 10, 11, 7, 31, 32, 9, 33, 34, 13, 14, 12, 35, 36, 37, 38, 39, 40, 41, 42, 15, 43, 44, 16, 45, 18, 46, 19, 47, 48, 17, 18, 20, 22, 49, 50, 21, 51, 23, 24, 52, 53, 54, 25, 55, 56, 26, 27, 28, 29, 58, 30, 59, 30, 60, 61 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, 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, 59, 60, 61, 62 }, conformers { { x { { -12943, 10, -4 }, { -3457, 10, -4 }, { -33818, 10, -4 }, { -4425, 10, -3 }, { 32568, 10, -4 }, { 42477, 10, -4 }, { 41354, 10, -4 }, { 17939, 10, -4 }, { 52098, 10, -4 }, { 35434, 10, -4 }, { 357, 10, -2 }, { 51316, 10, -4 }, { 9028, 10, -4 }, { 13615, 10, -4 }, { 62256, 10, -4 }, { -4158, 10, -4 }, { -8644, 10, -4 }, { 352, 10, -4 }, { 61686, 10, -4 }, { -22532, 10, -4 }, { -30945, 10, -4 }, { 72756, 10, -4 }, { -26295, 10, -4 }, { -45316, 10, -4 }, { -47405, 10, -4 }, { -46772, 10, -4 }, { -50003, 10, -4 }, { -48736, 10, -4 }, { -51969, 10, -4 }, { -51335, 10, -4 }, { 41249, 10, -4 }, { 52741, 10, -4 }, { 31442, 10, -4 }, { 42557, 10, -4 }, { 50884, 10, -4 }, { 62022, 10, -4 }, { 28438, 10, -4 }, { 3461, 10, -3 }, { 45583, 10, -4 }, { 33664, 10, -4 }, { 29866, 10, -4 }, { 46276, 10, -4 }, { 4147, 10, -3 }, { 52337, 10, -4 }, { 11838, 10, -4 }, { 20504, 10, -4 }, { 72085, 10, -4 }, { 61144, 10, -4 }, { 51973, 10, -4 }, { 62632, 10, -4 }, { -25973, 10, -4 }, { 82617, 10, -4 }, { 71928, 10, -4 }, { 72151, 10, -4 }, { -49142, 10, -4 }, { -51636, 10, -4 }, { 4158, 10, -4 }, { -50629, 10, -4 }, { -48272, 10, -4 }, { -54014, 10, -4 }, { -52871, 10, -4 }, { -44165, 10, -4 } }, y { { 15627, 10, -4 }, { 14789, 10, -4 }, { 108, 10, -2 }, { -10184, 10, -4 }, { 26203, 10, -4 }, { 15514, 10, -4 }, { 159, 10, -3 }, { 22273, 10, -4 }, { -785, 10, -3 }, { 3963, 10, -3 }, { 28536, 10, -4 }, { -21616, 10, -4 }, { 20709, 10, -4 }, { 20264, 10, -4 }, { -30933, 10, -4 }, { 17138, 10, -4 }, { 15098, 10, -4 }, { 16682, 10, -4 }, { -44584, 10, -4 }, { 11392, 10, -4 }, { 9939, 10, -4 }, { -53762, 10, -4 }, { 12077, 10, -4 }, { 6117, 10, -4 }, { -8771, 10, -4 }, { -16226, 10, -4 }, { -1512, 10, -3 }, { -30029, 10, -4 }, { -28925, 10, -4 }, { -3638, 10, -3 }, { 14488, 10, -4 }, { 19158, 10, -4 }, { -2664, 10, -4 }, { 2259, 10, -4 }, { -8904, 10, -4 }, { -3516, 10, -4 }, { 47431, 10, -4 }, { 38789, 10, -4 }, { 43171, 10, -4 }, { 19753, 10, -4 }, { 36891, 10, -4 }, { 31072, 10, -4 }, { -2606, 10, -3 }, { -20516, 10, -4 }, { 22156, 10, -4 }, { 21435, 10, -4 }, { -26379, 10, -4 }, { -32197, 10, -4 }, { -49297, 10, -4 }, { -43352, 10, -4 }, { 9886, 10, -4 }, { -4948, 10, -3 }, { -55454, 10, -4 }, { -6347, 10, -3 }, { 10264, 10, -4 }, { 10883, 10, -4 }, { 16339, 10, -4 }, { -9474, 10, -4 }, { -35961, 10, -4 }, { -33867, 10, -4 }, { -47128, 10, -4 }, { -16924, 10, -4 } }, z { { 17735, 10, -4 }, { -29683, 10, -4 }, { 25611, 10, -4 }, { -23299, 10, -4 }, { 1745, 10, -4 }, { -386, 10, -3 }, { 2526, 10, -4 }, { -1013, 10, -4 }, { -2954, 10, -4 }, { -5438, 10, -4 }, { 16721, 10, -4 }, { 3671, 10, -4 }, { 958, 10, -3 }, { -1414, 10, -3 }, { -1565, 10, -4 }, { 6841, 10, -4 }, { -6157, 10, -4 }, { -16726, 10, -4 }, { 5286, 10, -4 }, { -8271, 10, -4 }, { 2053, 10, -4 }, { 348, 10, -4 }, { 16005, 10, -4 }, { 211, 10, -4 }, { 422, 10, -4 }, { -11349, 10, -4 }, { 12567, 10, -4 }, { -10977, 10, -4 }, { 1294, 10, -3 }, { 1168, 10, -4 }, { -14719, 10, -4 }, { -2393, 10, -4 }, { 591, 10, -4 }, { 13385, 10, -4 }, { -13803, 10, -4 }, { -121, 10, -3 }, { -2201, 10, -4 }, { -1633, 10, -3 }, { -3276, 10, -4 }, { 22928, 10, -4 }, { 20781, 10, -4 }, { 1814, 10, -3 }, { 1781, 10, -4 }, { 14537, 10, -4 }, { 19945, 10, -4 }, { -22463, 10, -4 }, { 163, 10, -4 }, { -12403, 10, -4 }, { 3389, 10, -4 }, { 16138, 10, -4 }, { -18447, 10, -4 }, { 2411, 10, -4 }, { -10435, 10, -4 }, { 5367, 10, -4 }, { -9216, 10, -4 }, { 7823, 10, -4 }, { -3553, 10, -3 }, { 21824, 10, -4 }, { -2007, 10, -3 }, { 22392, 10, -4 }, { 1459, 10, -4 }, { -3031, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436765500000001" }, { 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 { 783045, 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 { 40623, 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 { "10074138 170 17058670464401026105", "10571361 74 18056189413489172903", "10622 236 18342736316994421058", "11409948 35 18338515365941543139", "117089 54 18268433434883713974", "11756154 67 18338802187756580222", "11763715 3 18264227939739925405", "11963148 33 18054503883427190134", "12107183 9 18198634228363635825", "12174731 88 18342737373461975895", "12422481 6 16128113216395750701", "13383661 66 17681005289936320219", "13533116 47 18269559501555088344", "13782708 43 18113333086226256018", "15019793 15 18267583696546397062", "15183329 4 15648437035515320705", "15475509 35 18128816532900332768", "16728300 4 18273210924364164567", "17349148 13 18044664324290494425", "17492 89 18410855464829772320", "17852330 28 17753638774501056979", "19246450 95 17695364576534496089", "19319366 153 17840021076945744412", "19438510 23 11023527096388424094", "20609170 109 14329979570989945726", "21792965 11 17534618218421421783", "23569914 152 18051659237104256631", "25019877 29 14142090819098568765", "2838139 119 9439399125705240208", "32027 91 18409159991913315806", "3862424 121 17459780127091043946", "404807 14 18335703797604823601", "484985 159 17904761073223951784", "50009960 94 18337371787379299194", "5104073 3 17632026333158921953", "6058803 2 18198084554697828712", "6201320 221 18128234844628111831", "6201460 15 18270391814842035150", "7970288 3 18194962946939332522" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59391, 10, -2 }, { 1699, 10, -2 }, { 627, 10, -2 }, { 187, 10, -2 }, { 1091, 10, -2 }, { 768, 10, -2 }, { 31, 10, -2 }, { 2719, 10, -2 }, { -129, 10, -2 }, { 117, 10, -1 }, { -34, 10, -2 }, { -207, 10, -2 }, { -9, 10, -1 }, { -67, 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 { 1253242, 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 { 3342, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 17, 96, 79, 28, 128, 32, 33, 149, 34, 73, 94, 61, 43, 27, 136, 39, 100, 130, 26, 140, 21, 90, 42, 148, 77, 57, 6, 74, 104, 92, 48, 88, 119, 126, 60, 68, 38, 59, 115, 83, 114, 137, 65, 64, 62, 76, 124, 50, 116, 99, 147, 141, 19, 133, 89, 67, 69, 23, 105, 29, 85, 110, 139, 82, 15, 47, 118, 10, 125, 95, 45, 107, 91, 54, 113, 66, 71, 138, 37, 70, 86, 121, 109, 44, 78, 129, 12, 20, 53, 98, 30, 150, 24, 22, 151, 72, 112, 8, 31, 36, 134, 56, 81, 117, 84, 80, 63, 142, 7, 75, 122, 146, 3, 120, 14, 143, 16, 131, 40, 18, 103, 87, 102, 46, 101, 144, 123, 35, 41, 13, 145, 132, 52, 9, 51, 127, 106, 152, 55, 4, 49, 135, 108, 111, 93, 25, 97, 2, 11, 5, 58 } } } } }, 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 { "30", "1 -0.23", "13 -0.15", "14 -0.15", "16 0.08", "17 0.03", "18 0.08", "2 -0.53", "20 -0.18", "21 -0.12", "23 0.71", "24 0.28", "25 -0.14", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "4 -0.53", "45 0.15", "46 0.15", "5 0.14", "51 0.15", "57 0.45", "58 0.15", "59 0.15", "60 0.15", "61 0.15", "62 0.45", "8 -0.14" } }, { 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 { "8", "1 2 donor", "1 22 hydrophobe", "1 3 acceptor", "1 4 donor", "3 5 10 11 hydrophobe", "6 1 16 17 20 21 23 rings", "6 25 26 27 28 29 30 rings", "6 8 13 14 16 17 18 rings" } } }, count { heavy-atom 30, 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 14 } } }