PC-Compounds ::= { { id { id cid 60193864 }, 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, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 17, 20, 60, 23, 30, 33, 10, 11, 17, 12, 15, 23, 14, 19, 43, 23, 31, 59, 10, 11, 12, 13, 35, 36, 37, 38, 39, 40, 14, 16, 15, 20, 41, 19, 24, 18, 21, 22, 42, 28, 44, 45, 25, 46, 47, 26, 48, 49, 29, 50, 27, 51, 52, 27, 53, 54, 55, 56, 30, 57, 30, 58, 32, 61, 62, 34, 63, 64, 65, 66, 67, 68, 69, 70 }, order { double, 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, double, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 6, top 20, bottom 14, below 41, 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 { { -36354, 10, -4 }, { 447, 10, -2 }, { 30686, 10, -4 }, { -25975, 10, -4 }, { -15917, 10, -4 }, { 26033, 10, -4 }, { 13929, 10, -4 }, { 41697, 10, -4 }, { 2494, 10, -4 }, { -8274, 10, -4 }, { -5382, 10, -4 }, { 1632, 10, -3 }, { 3484, 10, -4 }, { 15707, 10, -4 }, { 28664, 10, -4 }, { -6259, 10, -4 }, { -28744, 10, -4 }, { -33061, 10, -4 }, { 649, 10, -4 }, { 39029, 10, -4 }, { -38991, 10, -4 }, { -43139, 10, -4 }, { 32652, 10, -4 }, { -2019, 10, -3 }, { -44463, 10, -4 }, { -48636, 10, -4 }, { -54521, 10, -4 }, { -5678, 10, -4 }, { -26631, 10, -4 }, { -19462, 10, -4 }, { 49333, 10, -4 }, { 62664, 10, -4 }, { -18082, 10, -4 }, { 71721, 10, -4 }, { -13289, 10, -4 }, { -541, 10, -3 }, { -1052, 10, -4 }, { -8336, 10, -4 }, { 19834, 10, -4 }, { 1595, 10, -3 }, { 32178, 10, -4 }, { -24438, 10, -4 }, { 21197, 10, -4 }, { 34678, 10, -4 }, { 47143, 10, -4 }, { -4706, 10, -3 }, { -31461, 10, -4 }, { -38448, 10, -4 }, { -51574, 10, -4 }, { -26064, 10, -4 }, { -36166, 10, -4 }, { -49225, 10, -4 }, { -56317, 10, -4 }, { -40595, 10, -4 }, { -57732, 10, -4 }, { -63465, 10, -4 }, { 433, 10, -4 }, { -37371, 10, -4 }, { 44008, 10, -4 }, { 51302, 10, -4 }, { 43425, 10, -4 }, { 50959, 10, -4 }, { 67805, 10, -4 }, { 60961, 10, -4 }, { -13559, 10, -4 }, { -10662, 10, -4 }, { -2485, 10, -3 }, { 67358, 10, -4 }, { 73562, 10, -4 }, { 81377, 10, -4 } }, y { { -1767, 10, -3 }, { 24318, 10, -4 }, { -30112, 10, -4 }, { 5487, 10, -3 }, { -14101, 10, -4 }, { -7376, 10, -4 }, { 26939, 10, -4 }, { -1565, 10, -3 }, { -4705, 10, -4 }, { -6987, 10, -4 }, { -1439, 10, -3 }, { -9711, 10, -4 }, { 9733, 10, -4 }, { 14234, 10, -4 }, { 6815, 10, -4 }, { 19731, 10, -4 }, { -18834, 10, -4 }, { -25654, 10, -4 }, { 30539, 10, -4 }, { 13139, 10, -4 }, { -1541, 10, -3 }, { -36647, 10, -4 }, { -18542, 10, -4 }, { 20952, 10, -4 }, { -22112, 10, -4 }, { -43306, 10, -4 }, { -33075, 10, -4 }, { 42466, 10, -4 }, { 32825, 10, -4 }, { 43419, 10, -4 }, { -2596, 10, -3 }, { -28665, 10, -4 }, { 65362, 10, -4 }, { -16435, 10, -4 }, { 1851, 10, -4 }, { -13503, 10, -4 }, { -24364, 10, -4 }, { -10436, 10, -4 }, { -419, 10, -3 }, { -20301, 10, -4 }, { 7255, 10, -4 }, { -30491, 10, -4 }, { 32785, 10, -4 }, { 1638, 10, -3 }, { 6094, 10, -4 }, { -9828, 10, -4 }, { -7972, 10, -4 }, { -44219, 10, -4 }, { -32546, 10, -4 }, { 12843, 10, -4 }, { -26415, 10, -4 }, { -14602, 10, -4 }, { -50623, 10, -4 }, { -48847, 10, -4 }, { -38111, 10, -4 }, { -28559, 10, -4 }, { 50311, 10, -4 }, { 33692, 10, -4 }, { -6129, 10, -4 }, { 28148, 10, -4 }, { -35177, 10, -4 }, { -22617, 10, -4 }, { -36778, 10, -4 }, { -32071, 10, -4 }, { 62391, 10, -4 }, { 69063, 10, -4 }, { 73695, 10, -4 }, { -835, 10, -3 }, { -12676, 10, -4 }, { -19017, 10, -4 } }, z { { -22155, 10, -4 }, { -3965, 10, -4 }, { -3468, 10, -4 }, { 7415, 10, -4 }, { -12314, 10, -4 }, { -5152, 10, -4 }, { 3296, 10, -4 }, { 10549, 10, -4 }, { -11531, 10, -4 }, { -22373, 10, -4 }, { -236, 10, -3 }, { -16058, 10, -4 }, { -5798, 10, -4 }, { -1432, 10, -4 }, { -1276, 10, -4 }, { -3425, 10, -4 }, { -12561, 10, -4 }, { 56, 10, -4 }, { 2223, 10, -4 }, { -10538, 10, -4 }, { 9741, 10, -4 }, { -3345, 10, -4 }, { 386, 10, -4 }, { -5248, 10, -4 }, { 22318, 10, -4 }, { 9242, 10, -4 }, { 18918, 10, -4 }, { 5933, 10, -4 }, { -1567, 10, -4 }, { 3914, 10, -4 }, { 17209, 10, -4 }, { 10338, 10, -4 }, { 12978, 10, -4 }, { 10049, 10, -4 }, { -26381, 10, -4 }, { -30698, 10, -4 }, { -1113, 10, -4 }, { 7394, 10, -4 }, { -24861, 10, -4 }, { -18817, 10, -4 }, { 9068, 10, -4 }, { 4808, 10, -4 }, { 7192, 10, -4 }, { -20055, 10, -4 }, { -12663, 10, -4 }, { 4808, 10, -4 }, { 12588, 10, -4 }, { -9748, 10, -4 }, { -9055, 10, -4 }, { -9434, 10, -4 }, { 28061, 10, -4 }, { 28721, 10, -4 }, { 6492, 10, -4 }, { 1424, 10, -3 }, { 28105, 10, -4 }, { 14452, 10, -4 }, { 1022, 10, -3 }, { -3027, 10, -4 }, { 13019, 10, -4 }, { -9989, 10, -4 }, { 17586, 10, -4 }, { 27512, 10, -4 }, { 15617, 10, -4 }, { 57, 10, -4 }, { 22501, 10, -4 }, { 5819, 10, -4 }, { 15135, 10, -4 }, { 41, 10, -2 }, { 20164, 10, -4 }, { 5587, 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 "03967C4800000001" }, { 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 { 718332, 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 { 71232, 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 { "10006869 2 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"25019877 29 10925718785625158037", "4408954 64 17827399606919037115", "4408954 87 15744194885720849354", "474 4 17262729179977278247", "504843 32 17975413520870423420", "6086070 43 18267292313786523055", "6679774 75 17036709750802835379", "6697151 62 18122599877647697623", "79837 15 17980200781976699073", "86090 222 17026284620172855579", "9896288 288 18267579109695190634" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6563, 10, -1 }, { 118, 10, -1 }, { 819, 10, -2 }, { 174, 10, -2 }, { 1208, 10, -2 }, { 127, 10, -1 }, { -1, 10, -1 }, { -1806, 10, -2 }, { 642, 10, -2 }, { -86, 10, -1 }, { 433, 10, -2 }, { -104, 10, -2 }, { -116, 10, -2 }, { -116, 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 { 1405151, 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 { 3638, 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, 14, 17, 27, 13, 25, 16, 11, 10, 29, 23, 26, 9, 22, 5, 20, 28, 18, 19, 12, 21, 6, 15, 8, 3, 24, 2, 4, 7 } } } } }, 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 { "32", "1 -0.57", "10 0.22", "11 0.22", "12 0.3", "13 -0.16", "14 -0.33", "15 0.48", "17 0.57", "18 0.06", "19 -0.15", "2 -0.68", "20 0.28", "23 0.69", "24 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.08", "31 0.3", "33 0.28", "4 -0.36", "43 0.27", "5 -0.51", "50 0.15", "57 0.15", "58 0.15", "59 0.37", "6 -0.66", "60 0.4", "7 0.03", "8 -0.73", "9 0.16" } }, { 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 { 104, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 34 hydrophobe", "1 4 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "4 5 9 10 11 rings", "5 7 13 14 16 19 rings", "6 16 19 24 28 29 30 rings", "6 18 21 22 25 26 27 rings", "6 6 9 12 13 14 15 rings" } } }, count { heavy-atom 34, 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 } } }