PC-Compounds ::= { { id { id cid 60186984 }, 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 { s, f, o, o, o, o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 35, 35, 36, 36, 37, 37, 37, 38, 39, 39, 40, 41, 41, 41 }, aid2 { 3, 4, 9, 25, 38, 22, 56, 23, 28, 37, 32, 41, 14, 15, 16, 19, 23, 18, 21, 49, 23, 31, 55, 14, 15, 16, 17, 42, 43, 44, 45, 46, 47, 18, 20, 19, 22, 48, 21, 24, 26, 50, 51, 27, 52, 29, 30, 28, 53, 28, 54, 32, 57, 33, 58, 35, 36, 34, 34, 59, 60, 38, 61, 39, 62, 63, 64, 65, 40, 40, 66, 67, 68, 69, 70 }, order { double, double, single, single, single, single, single, 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, double, single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 10, top 22, bottom 18, below 48, parity counterclockwise, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 20984, 10, -4 }, { -58521, 10, -4 }, { 10114, 10, -4 }, { 34338, 10, -4 }, { -24441, 10, -4 }, { -33676, 10, -4 }, { 48646, 10, -4 }, { 43227, 10, -4 }, { 1633, 10, -3 }, { -20398, 10, -4 }, { 2523, 10, -4 }, { -40901, 10, -4 }, { 291, 10, -3 }, { 3856, 10, -4 }, { 13844, 10, -4 }, { -10372, 10, -4 }, { 6787, 10, -4 }, { -3207, 10, -4 }, { -17797, 10, -4 }, { 19071, 10, -4 }, { 16073, 10, -4 }, { -22564, 10, -4 }, { -31903, 10, -4 }, { 32453, 10, -4 }, { 22087, 10, -4 }, { 2577, 10, -3 }, { 42241, 10, -4 }, { 38932, 10, -4 }, { 32344, 10, -4 }, { 12704, 10, -4 }, { -49621, 10, -4 }, { 33219, 10, -4 }, { 1358, 10, -3 }, { 23836, 10, -4 }, { -49788, 10, -4 }, { -5803, 10, -3 }, { 44623, 10, -4 }, { -58366, 10, -4 }, { -66607, 10, -4 }, { -66777, 10, -4 }, { 52476, 10, -4 }, { -4321, 10, -4 }, { 5609, 10, -4 }, { 22743, 10, -4 }, { 10264, 10, -4 }, { -13746, 10, -4 }, { -9329, 10, -4 }, { -23005, 10, -4 }, { -2415, 10, -4 }, { -15409, 10, -4 }, { -32201, 10, -4 }, { 35335, 10, -4 }, { 22553, 10, -4 }, { 52526, 10, -4 }, { -41206, 10, -4 }, { -27517, 10, -4 }, { 39349, 10, -4 }, { 4602, 10, -4 }, { 6273, 10, -4 }, { 24464, 10, -4 }, { -43325, 10, -4 }, { -57996, 10, -4 }, { 5359, 10, -3 }, { 40728, 10, -4 }, { 37608, 10, -4 }, { -73154, 10, -4 }, { -73452, 10, -4 }, { 59744, 10, -4 }, { 58087, 10, -4 }, { 47553, 10, -4 } }, y { { 28018, 10, -4 }, { 32822, 10, -4 }, { 34361, 10, -4 }, { 27624, 10, -4 }, { -47837, 10, -4 }, { 6675, 10, -4 }, { -42798, 10, -4 }, { 34846, 10, -4 }, { 12281, 10, -4 }, { -11872, 10, -4 }, { -35523, 10, -4 }, { -8961, 10, -4 }, { -4876, 10, -4 }, { 862, 10, -3 }, { 768, 10, -4 }, { -7369, 10, -4 }, { -17168, 10, -4 }, { -25784, 10, -4 }, { -24889, 10, -4 }, { -21573, 10, -4 }, { -33222, 10, -4 }, { -3659, 10, -3 }, { -3829, 10, -4 }, { -17118, 10, -4 }, { 35726, 10, -4 }, { -40561, 10, -4 }, { -24372, 10, -4 }, { -35925, 10, -4 }, { 32197, 10, -4 }, { 45343, 10, -4 }, { -1675, 10, -4 }, { 38284, 10, -4 }, { 51432, 10, -4 }, { 47901, 10, -4 }, { 12264, 10, -4 }, { -8443, 10, -4 }, { -54554, 10, -4 }, { 19437, 10, -4 }, { -1271, 10, -4 }, { 12668, 10, -4 }, { 24943, 10, -4 }, { 15648, 10, -4 }, { 8107, 10, -4 }, { -5353, 10, -4 }, { 427, 10, -3 }, { 1644, 10, -4 }, { -15276, 10, -4 }, { -24984, 10, -4 }, { -43232, 10, -4 }, { -39139, 10, -4 }, { -34307, 10, -4 }, { -8089, 10, -4 }, { -49441, 10, -4 }, { -20846, 10, -4 }, { -19028, 10, -4 }, { -5514, 10, -3 }, { 24638, 10, -4 }, { 48261, 10, -4 }, { 58916, 10, -4 }, { 52677, 10, -4 }, { 18079, 10, -4 }, { -19302, 10, -4 }, { -58755, 10, -4 }, { -6218, 10, -3 }, { -52235, 10, -4 }, { -6538, 10, -4 }, { 18255, 10, -4 }, { 23444, 10, -4 }, { 28341, 10, -4 }, { 15304, 10, -4 } }, z { { -21235, 10, -4 }, { 13155, 10, -4 }, { -28442, 10, -4 }, { -26879, 10, -4 }, { -7423, 10, -4 }, { -18264, 10, -4 }, { 17978, 10, -4 }, { 24479, 10, -4 }, { -1668, 10, -3 }, { -14095, 10, -4 }, { 3561, 10, -4 }, { -2694, 10, -4 }, { -16685, 10, -4 }, { -9125, 10, -4 }, { -26031, 10, -4 }, { -23999, 10, -4 }, { -7989, 10, -4 }, { -4127, 10, -4 }, { -7222, 10, -4 }, { -2473, 10, -4 }, { 4731, 10, -4 }, { -15807, 10, -4 }, { -12046, 10, -4 }, { -2582, 10, -4 }, { -5373, 10, -4 }, { 11674, 10, -4 }, { 4322, 10, -4 }, { 11332, 10, -4 }, { 3398, 10, -4 }, { -1623, 10, -4 }, { 5776, 10, -4 }, { 15919, 10, -4 }, { 10897, 10, -4 }, { 19668, 10, -4 }, { 5282, 10, -4 }, { 14611, 10, -4 }, { 24973, 10, -4 }, { 13621, 10, -4 }, { 22953, 10, -4 }, { 22456, 10, -4 }, { 20007, 10, -4 }, { -11063, 10, -4 }, { 1664, 10, -4 }, { -27675, 10, -4 }, { -35786, 10, -4 }, { -2922, 10, -3 }, { -31529, 10, -4 }, { 2414, 10, -4 }, { 7846, 10, -4 }, { -23704, 10, -4 }, { -20486, 10, -4 }, { -7877, 10, -4 }, { 16974, 10, -4 }, { 4176, 10, -4 }, { -1426, 10, -4 }, { -13058, 10, -4 }, { 13, 10, -4 }, { -8238, 10, -4 }, { 13822, 10, -4 }, { 29408, 10, -4 }, { -1173, 10, -4 }, { 15098, 10, -4 }, { 2965, 10, -3 }, { 18143, 10, -4 }, { 33059, 10, -4 }, { 29834, 10, -4 }, { 28949, 10, -4 }, { 28058, 10, -4 }, { 11235, 10, -4 }, { 18318, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0396616800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1162614, 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 { 81402, 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 { "10258939 38 16081377302315780822", "10653451 467 17687172107064509925", "11028528 32 18124031497045830895", "11070050 100 18264502856327149429", "11331351 85 18051980212109931838", "11399510 152 17971785326810995851", "13383668 362 18187654643399294011", "14739800 52 18129101298164811603", "14955137 171 18193008027622749311", "15347590 135 17750791057250378970", "15475509 84 18049163263466781700", "16096371 109 18263081175324219345", "16989378 47 11097845289963518601", "19246450 95 18268688585241061512", "21591340 35 18268723851322379992", "21796203 349 18117295669787405315", "22889206 1 18411981342945053249", "3552219 110 18045232540201024446", "376196 1 17700712905891822525", "44802255 64 13181009758744947618", "4616759 239 17032161119023388266", "508180 173 18053698912287542014", "6703917 75 17465416348106280780", "79837 15 17543059538986769410" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 7852, 10, -1 }, { 1278, 10, -2 }, { 891, 10, -2 }, { 291, 10, -2 }, { 2216, 10, -2 }, { 4, 10, -1 }, { 44, 10, -2 }, { 269, 10, -2 }, { -1223, 10, -2 }, { -1339, 10, -2 }, { -462, 10, -2 }, { -9, 10, -1 }, { 115, 10, -2 }, { -363, 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 { 1709508, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4345, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 50, 117, 74, 66, 120, 143, 12, 134, 46, 96, 103, 63, 82, 31, 85, 104, 139, 39, 69, 76, 19, 133, 102, 140, 136, 92, 16, 138, 94, 48, 62, 65, 86, 18, 3, 99, 112, 78, 89, 42, 59, 90, 27, 121, 141, 95, 131, 72, 125, 122, 71, 145, 126, 5, 40, 132, 127, 80, 128, 35, 88, 129, 41, 53, 75, 33, 115, 105, 97, 49, 55, 142, 123, 24, 73, 111, 34, 47, 124, 118, 149, 67, 151, 7, 87, 56, 100, 32, 147, 119, 45, 130, 148, 81, 110, 14, 146, 153, 144, 79, 68, 30, 54, 106, 11, 10, 70, 93, 20, 84, 13, 150, 36, 107, 116, 83, 108, 29, 135, 37, 60, 15, 44, 52, 21, 152, 51, 9, 17, 91, 38, 43, 113, 101, 114, 57, 8, 58, 64, 109, 77, 4, 98, 23, 137, 26, 6, 61, 2, 25, 28, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "54", "1 1.45", "10 -0.66", "11 0.03", "12 -0.55", "13 0.16", "14 0.31", "15 0.31", "16 0.3", "17 -0.16", "18 -0.33", "19 0.48", "2 -0.19", "21 -0.15", "22 0.28", "23 0.69", "24 -0.15", "25 -0.01", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.65", "30 -0.15", "31 0.12", "32 0.08", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.28", "38 0.19", "39 -0.15", "4 -0.65", "40 -0.15", "41 0.28", "49 0.27", "5 -0.68", "52 0.15", "53 0.15", "54 0.15", "55 0.37", "56 0.4", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "66 0.15", "67 0.15", "7 -0.36", "8 -0.36", "9 -0.75" } }, { 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 { 92, 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 { "16", "1 11 cation", "1 11 donor", "1 12 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "4 9 13 14 15 rings", "5 11 17 18 20 21 rings", "6 10 13 16 17 18 19 rings", "6 20 21 24 26 27 28 rings", "6 25 29 30 32 33 34 rings", "6 31 35 36 38 39 40 rings" } } }, count { heavy-atom 41, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }