PC-Compounds ::= { { id { id cid 11562477 }, 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 }, element { f, f, f, n, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 34, 34, 36, 36, 37 }, aid2 { 35, 35, 35, 9, 10, 14, 15, 16, 15, 18, 16, 19, 50, 26, 36, 11, 38, 39, 12, 40, 41, 13, 42, 43, 13, 44, 45, 46, 47, 15, 48, 49, 17, 18, 21, 20, 22, 51, 52, 23, 53, 24, 54, 25, 55, 56, 24, 26, 57, 27, 28, 29, 30, 31, 32, 58, 34, 35, 33, 59, 60, 61, 62, 33, 63, 64, 37, 65, 37, 66, 67 }, order { single, single, single, single, single, single, single, 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, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, 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, 63, 64, 65, 66, 67 }, conformers { { x { { -63788, 10, -4 }, { -45295, 10, -4 }, { -4682, 10, -3 }, { 24419, 10, -4 }, { 13477, 10, -4 }, { -6661, 10, -4 }, { 12665, 10, -4 }, { -53765, 10, -4 }, { 17673, 10, -4 }, { 32659, 10, -4 }, { 27801, 10, -4 }, { 43279, 10, -4 }, { 36976, 10, -4 }, { 14631, 10, -4 }, { 6567, 10, -4 }, { 5899, 10, -4 }, { -792, 10, -3 }, { -13931, 10, -4 }, { 26793, 10, -4 }, { -27746, 10, -4 }, { -15622, 10, -4 }, { 34032, 10, -4 }, { -35475, 10, -4 }, { -29409, 10, -4 }, { 49011, 10, -4 }, { -49806, 10, -4 }, { 56953, 10, -4 }, { 54578, 10, -4 }, { -58468, 10, -4 }, { 70774, 10, -4 }, { 51055, 10, -4 }, { 684, 10, -2 }, { 76497, 10, -4 }, { -72089, 10, -4 }, { -53709, 10, -4 }, { -67078, 10, -4 }, { -76558, 10, -4 }, { 10744, 10, -4 }, { 11789, 10, -4 }, { 26431, 10, -4 }, { 3779, 10, -3 }, { 33826, 10, -4 }, { 22527, 10, -4 }, { 4899, 10, -3 }, { 50392, 10, -4 }, { 31201, 10, -4 }, { 44786, 10, -4 }, { 19785, 10, -4 }, { 7917, 10, -4 }, { 8315, 10, -4 }, { 29027, 10, -4 }, { 3047, 10, -3 }, { -32587, 10, -4 }, { -11319, 10, -4 }, { 30301, 10, -4 }, { 31415, 10, -4 }, { -35263, 10, -4 }, { 4837, 10, -3 }, { 77233, 10, -4 }, { 43734, 10, -4 }, { 46346, 10, -4 }, { 58715, 10, -4 }, { 72857, 10, -4 }, { 87259, 10, -4 }, { -79374, 10, -4 }, { -70046, 10, -4 }, { -87128, 10, -4 } }, y { { -10041, 10, -4 }, { -15202, 10, -4 }, { 3534, 10, -4 }, { -28654, 10, -4 }, { -287, 10, -3 }, { -12716, 10, -4 }, { 17279, 10, -4 }, { 14639, 10, -4 }, { -3363, 10, -3 }, { -39135, 10, -4 }, { -38586, 10, -4 }, { -44269, 10, -4 }, { -4924, 10, -3 }, { -23522, 10, -4 }, { -12182, 10, -4 }, { 7087, 10, -4 }, { 7832, 10, -4 }, { -2619, 10, -4 }, { 17222, 10, -4 }, { -2221, 10, -4 }, { 18336, 10, -4 }, { 22997, 10, -4 }, { 819, 10, -3 }, { 18481, 10, -4 }, { 23587, 10, -4 }, { 825, 10, -3 }, { 12878, 10, -4 }, { 35044, 10, -4 }, { 2216, 10, -4 }, { 1364, 10, -3 }, { 498, 10, -4 }, { 35806, 10, -4 }, { 25103, 10, -4 }, { 2775, 10, -4 }, { -4742, 10, -4 }, { 14978, 10, -4 }, { 926, 10, -3 }, { -41777, 10, -4 }, { -25815, 10, -4 }, { -47515, 10, -4 }, { -351, 10, -2 }, { -3014, 10, -3 }, { -42666, 10, -4 }, { -52366, 10, -4 }, { -36219, 10, -4 }, { -5835, 10, -3 }, { -51888, 10, -4 }, { -19586, 10, -4 }, { -31505, 10, -4 }, { 26433, 10, -4 }, { 23454, 10, -4 }, { 7215, 10, -4 }, { -10246, 10, -4 }, { 26495, 10, -4 }, { 33163, 10, -4 }, { 17518, 10, -4 }, { 26643, 10, -4 }, { 43432, 10, -4 }, { 5397, 10, -4 }, { -3994, 10, -4 }, { 265, 10, -3 }, { -7127, 10, -4 }, { 44728, 10, -4 }, { 25697, 10, -4 }, { -1769, 10, -4 }, { 20151, 10, -4 }, { 9821, 10, -4 } }, z { { 22955, 10, -4 }, { 12866, 10, -4 }, { 23799, 10, -4 }, { -6435, 10, -4 }, { -3625, 10, -4 }, { -12467, 10, -4 }, { 8502, 10, -4 }, { -1709, 10, -3 }, { 5636, 10, -4 }, { -12619, 10, -4 }, { 15968, 10, -4 }, { -2882, 10, -4 }, { 10077, 10, -4 }, { -16017, 10, -4 }, { -10268, 10, -4 }, { 1349, 10, -4 }, { -162, 10, -4 }, { -7366, 10, -4 }, { 10475, 10, -4 }, { -9087, 10, -4 }, { 5127, 10, -4 }, { -1679, 10, -4 }, { -3858, 10, -4 }, { 3256, 10, -4 }, { 79, 10, -4 }, { -5856, 10, -4 }, { -3739, 10, -4 }, { 5576, 10, -4 }, { 3111, 10, -4 }, { -2023, 10, -4 }, { -9656, 10, -4 }, { 729, 10, -3 }, { 3491, 10, -4 }, { 372, 10, -4 }, { 15406, 10, -4 }, { -19419, 10, -4 }, { -11088, 10, -4 }, { 3131, 10, -4 }, { 10562, 10, -4 }, { -16019, 10, -4 }, { -21433, 10, -4 }, { 19548, 10, -4 }, { 24666, 10, -4 }, { -7561, 10, -4 }, { -634, 10, -4 }, { 8081, 10, -4 }, { 17288, 10, -4 }, { -24868, 10, -4 }, { -1945, 10, -3 }, { 852, 10, -3 }, { 19225, 10, -4 }, { 1304, 10, -3 }, { -14649, 10, -4 }, { 10847, 10, -4 }, { -3584, 10, -4 }, { -10803, 10, -4 }, { 7417, 10, -4 }, { 8595, 10, -4 }, { -493, 10, -3 }, { -2887, 10, -4 }, { -193, 10, -2 }, { -11478, 10, -4 }, { 1159, 10, -3 }, { 4828, 10, -4 }, { 7026, 10, -4 }, { -28483, 10, -4 }, { -13426, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00B06DED00000001" }, { 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 { 101521, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50926, 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 { "10050765 1 18195525900818754845", "102385 1 18051695443368337808", "10835480 77 18334290934375883365", "11135926 11 18343587360690786713", "11181472 205 18269270171832909457", "11204353 107 18408611365492431738", "11578080 2 17897151438556630421", "12440605 4 17985000210256431065", "12539765 74 17531250573645743944", "12977781 61 17895776048347394986", "13540713 5 17844815784934585041", "14028597 1 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"Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 71472, 10, -2 }, { 2084, 10, -2 }, { 542, 10, -2 }, { 159, 10, -2 }, { 1356, 10, -2 }, { 703, 10, -2 }, { 34, 10, -2 }, { -151, 10, -1 }, { 34, 10, -2 }, { -1452, 10, -2 }, { 97, 10, -2 }, { 22, 10, -1 }, { 66, 10, -2 }, { 2, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1563446, 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 { 3888, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 62, 23, 170, 135, 189, 188, 15, 115, 158, 125, 171, 63, 167, 64, 187, 152, 19, 145, 30, 40, 193, 113, 157, 122, 51, 42, 163, 137, 141, 107, 12, 34, 82, 60, 173, 86, 186, 114, 178, 94, 104, 168, 90, 133, 54, 149, 126, 139, 35, 166, 148, 68, 184, 110, 180, 172, 183, 77, 129, 100, 144, 165, 83, 177, 55, 44, 181, 127, 191, 136, 2, 159, 32, 151, 65, 46, 4, 99, 156, 161, 59, 74, 142, 120, 132, 128, 154, 80, 13, 66, 50, 57, 143, 182, 164, 169, 85, 52, 179, 20, 124, 70, 10, 111, 185, 87, 25, 14, 116, 98, 192, 11, 76, 33, 28, 131, 75, 84, 3, 190, 162, 53, 27, 150, 38, 153, 72, 93, 41, 175, 91, 105, 92, 37, 101, 18, 47, 5, 108, 95, 17, 45, 121, 29, 69, 140, 9, 61, 89, 134, 21, 88, 176, 96, 106, 160, 155, 146, 119, 112, 130, 81, 97, 73, 117, 16, 43, 67, 49, 24, 71, 138, 147, 6, 109, 22, 78, 31, 26, 36, 79, 56, 7, 102, 123, 39, 58, 103, 118, 8, 48, 174 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye 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acceptor", "3 5 6 15 cation", "3 5 7 16 cation", "6 17 18 20 21 23 24 rings", "6 25 27 28 30 32 33 rings", "6 4 9 10 11 12 13 rings", "6 5 6 15 16 17 18 rings", "6 8 26 29 34 36 37 rings" } } }, count { heavy-atom 37, 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 3 } } }