PC-Compounds ::= { { id { id cid 60034208 }, 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 }, element { o, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22 }, aid2 { 22, 54, 3, 6, 8, 9, 4, 23, 24, 5, 10, 25, 7, 26, 27, 7, 11, 12, 28, 29, 30, 31, 32, 33, 34, 35, 36, 13, 37, 38, 39, 40, 14, 41, 15, 16, 42, 43, 44, 17, 45, 18, 46, 19, 47, 20, 21, 48, 49, 50, 22, 51, 52, 53 }, order { 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, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 5, bottom 10, below 25, parity clockwise, type tetrahedral }, planar { left 11, ltop 6, lbottom 37, right 13, rtop 41, rbottom 14, parity opposite, type planar }, planar { left 14, ltop 13, lbottom 15, right 16, rtop 45, rbottom 17, parity opposite, type planar }, planar { left 17, ltop 16, lbottom 46, right 18, rtop 47, rbottom 19, parity opposite, type planar }, planar { left 19, ltop 18, lbottom 20, right 21, rtop 51, rbottom 22, 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 }, conformers { { x { { -84882, 10, -4 }, { 41547, 10, -4 }, { 55328, 10, -4 }, { 54275, 10, -4 }, { 45113, 10, -4 }, { 30445, 10, -4 }, { 32278, 10, -4 }, { 43562, 10, -4 }, { 37836, 10, -4 }, { 68055, 10, -4 }, { 17799, 10, -4 }, { 22199, 10, -4 }, { 6019, 10, -4 }, { -7167, 10, -4 }, { -7467, 10, -4 }, { -18125, 10, -4 }, { -32039, 10, -4 }, { -42185, 10, -4 }, { -56512, 10, -4 }, { -60487, 10, -4 }, { -65317, 10, -4 }, { -80275, 10, -4 }, { 62406, 10, -4 }, { 59623, 10, -4 }, { 49964, 10, -4 }, { 42661, 10, -4 }, { 50439, 10, -4 }, { 44856, 10, -4 }, { 3516, 10, -3 }, { 52486, 10, -4 }, { 28818, 10, -4 }, { 35901, 10, -4 }, { 45879, 10, -4 }, { 73031, 10, -4 }, { 67224, 10, -4 }, { 74497, 10, -4 }, { 18324, 10, -4 }, { 16717, 10, -4 }, { 15198, 10, -4 }, { 27376, 10, -4 }, { 568, 10, -3 }, { -2656, 10, -4 }, { -17537, 10, -4 }, { -225, 10, -3 }, { -16701, 10, -4 }, { -34142, 10, -4 }, { -39722, 10, -4 }, { -56612, 10, -4 }, { -56543, 10, -4 }, { -71282, 10, -4 }, { -61414, 10, -4 }, { -84223, 10, -4 }, { -84361, 10, -4 }, { -94602, 10, -4 } }, y { { 13624, 10, -4 }, { -9601, 10, -4 }, { -2517, 10, -4 }, { 12587, 10, -4 }, { 18392, 10, -4 }, { -1936, 10, -4 }, { 10629, 10, -4 }, { -23895, 10, -4 }, { -10684, 10, -4 }, { 19174, 10, -4 }, { -8964, 10, -4 }, { 18573, 10, -4 }, { -2905, 10, -4 }, { -9215, 10, -4 }, { -23939, 10, -4 }, { -1538, 10, -4 }, { -5589, 10, -4 }, { 2993, 10, -4 }, { -83, 10, -4 }, { -14271, 10, -4 }, { 988, 10, -3 }, { 9286, 10, -4 }, { -672, 10, -3 }, { -4526, 10, -4 }, { 14726, 10, -4 }, { 28716, 10, -4 }, { 18905, 10, -4 }, { -23766, 10, -4 }, { -30515, 10, -4 }, { -28568, 10, -4 }, { -16744, 10, -4 }, { -866, 10, -4 }, { -15432, 10, -4 }, { 17347, 10, -4 }, { 30006, 10, -4 }, { 15265, 10, -4 }, { -1942, 10, -3 }, { 25493, 10, -4 }, { 12373, 10, -4 }, { 24579, 10, -4 }, { 7489, 10, -4 }, { -25827, 10, -4 }, { -28102, 10, -4 }, { -29699, 10, -4 }, { 9024, 10, -4 }, { -15963, 10, -4 }, { 13364, 10, -4 }, { -17262, 10, -4 }, { -2113, 10, -3 }, { -15846, 10, -4 }, { 19845, 10, -4 }, { 1611, 10, -3 }, { -65, 10, -3 }, { 13564, 10, -4 } }, z { { -14166, 10, -4 }, { -5121, 10, -4 }, { -3845, 10, -4 }, { -5774, 10, -4 }, { 5009, 10, -4 }, { 2432, 10, -4 }, { 7206, 10, -4 }, { 481, 10, -4 }, { -20095, 10, -4 }, { -5288, 10, -4 }, { 387, 10, -3 }, { 15191, 10, -4 }, { 2376, 10, -4 }, { 3632, 10, -4 }, { 69, 10, -2 }, { 1786, 10, -4 }, { 253, 10, -3 }, { 491, 10, -4 }, { 997, 10, -4 }, { 414, 10, -3 }, { -1333, 10, -4 }, { -1421, 10, -4 }, { -11114, 10, -4 }, { 6078, 10, -4 }, { -15632, 10, -4 }, { 2191, 10, -4 }, { 146, 10, -2 }, { 11365, 10, -4 }, { -1875, 10, -4 }, { -386, 10, -3 }, { -21563, 10, -4 }, { -24546, 10, -4 }, { -2583, 10, -3 }, { 4298, 10, -4 }, { -6665, 10, -4 }, { -13234, 10, -4 }, { 6659, 10, -4 }, { 8723, 10, -4 }, { 20846, 10, -4 }, { 22772, 10, -4 }, { -819, 10, -4 }, { 16563, 10, -4 }, { 7582, 10, -4 }, { -827, 10, -4 }, { -539, 10, -4 }, { 4821, 10, -4 }, { -1798, 10, -4 }, { 13944, 10, -4 }, { -3441, 10, -4 }, { 4462, 10, -4 }, { -344, 10, -3 }, { 6174, 10, -4 }, { 442, 10, -4 }, { -13857, 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 "03940CA000000015" }, { 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 { 518847, 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 { 30447, 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 17675924297023550041", "10411042 1 17978793407890334638", "11135609 127 18269550706079854896", "11991303 11 17203034275749431207", "12730499 353 18340774827221809018", "12838862 33 17917986214226787168", "13533116 47 18271807891412718762", "13668630 136 13110963124228990477", "14251757 52 17894348890944708589", "14931854 50 18202013126864874280", "14933364 13 18411421717918544689", "15183329 4 17418097611548892257", "17844677 252 18343027683602327625", "18335252 114 18201148885166713029", "18335252 98 18337962297842278163", "20157964 124 18272091578044268750", "20281389 69 17895192165419320877", "20645477 70 18059866051944740950", "21033648 29 18335694000853084545", "21285901 2 18200883885526190636", "221357 26 18131069311850991049", "22224240 67 15068621612952815969", "22289505 5 18272934934081393088", "23081809 10 16630532808798605779", "23424782 7 18339083808725021827", "23559900 14 18131068293990675698", "29717793 49 17489590030755787359", "3004659 81 13470688148269409787", "335352 9 18341619201181935246", "3545911 37 18340491165969204818", "4073 2 18186525440325321899", "4340502 62 13190342369926769977", "58260988 393 15213007242108019644", "59682541 52 17775569723416078414", "6025842 7 18201443562978497406" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44688, 10, -2 }, { 2202, 10, -2 }, { 219, 10, -2 }, { 111, 10, -2 }, { 4011, 10, -2 }, { 32, 10, -2 }, { -28, 10, -2 }, { -1021, 10, -2 }, { -671, 10, -2 }, { -217, 10, -2 }, { 25, 10, -2 }, { -51, 10, -2 }, { -9, 10, -2 }, { 149, 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 { 889579, 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 { 2655, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 21, 15, 28, 36, 29, 6, 3, 11, 34, 25, 7, 16, 26, 18, 30, 23, 17, 33, 31, 9, 14, 10, 19, 1, 24, 32, 12, 27, 2, 4, 8, 35, 20, 5, 22, 13 } } } } }, 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 { "24", "1 -0.68", "11 -0.15", "12 0.14", "13 -0.15", "14 -0.14", "15 0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.14", "2 0.14", "20 0.14", "21 -0.29", "22 0.42", "37 0.15", "41 0.15", "45 0.15", "46 0.15", "47 0.15", "5 0.14", "51 0.15", "54 0.4", "6 -0.14", "7 -0.28" } }, { 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 { 58, 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 { "6", "1 1 acceptor", "1 1 donor", "1 15 hydrophobe", "1 20 hydrophobe", "3 2 8 9 hydrophobe", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }