PC-Compounds ::= { { id { id cid 68738899 }, 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 }, element { 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, 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, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 21, 22, 22, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 11, 23, 7, 8, 11, 9, 10, 12, 12, 18, 22, 23, 56, 9, 35, 36, 10, 37, 38, 39, 40, 41, 42, 13, 14, 15, 43, 44, 16, 45, 19, 20, 17, 46, 18, 23, 47, 25, 48, 26, 49, 22, 24, 50, 51, 52, 53, 28, 54, 55, 27, 57, 27, 58, 29, 30, 31, 59, 60, 61, 32, 62, 33, 63, 34, 64, 34, 65, 66 }, order { double, double, single, 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, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -59294, 10, -4 }, { 47251, 10, -4 }, { -39477, 10, -4 }, { -11374, 10, -4 }, { 10805, 10, -4 }, { 49736, 10, -4 }, { -3228, 10, -3 }, { -31494, 10, -4 }, { -17316, 10, -4 }, { -19852, 10, -4 }, { -53205, 10, -4 }, { 2053, 10, -4 }, { -60716, 10, -4 }, { 5582, 10, -4 }, { -7519, 10, -3 }, { 18952, 10, -4 }, { 28253, 10, -4 }, { 23711, 10, -4 }, { -84234, 10, -4 }, { -79645, 10, -4 }, { 72959, 10, -4 }, { 63725, 10, -4 }, { 42288, 10, -4 }, { 71351, 10, -4 }, { -9773, 10, -3 }, { -93143, 10, -4 }, { -102186, 10, -4 }, { 80784, 10, -4 }, { -116621, 10, -4 }, { 76999, 10, -4 }, { 93299, 10, -4 }, { 8573, 10, -3 }, { 102031, 10, -4 }, { 98246, 10, -4 }, { -33895, 10, -4 }, { -36501, 10, -4 }, { -27774, 10, -4 }, { -37824, 10, -4 }, { -1255, 10, -3 }, { -15666, 10, -4 }, { -14164, 10, -4 }, { -23742, 10, -4 }, { -59586, 10, -4 }, { -56497, 10, -4 }, { -1537, 10, -4 }, { 21924, 10, -4 }, { 30315, 10, -4 }, { -80882, 10, -4 }, { -72699, 10, -4 }, { 7124, 10, -3 }, { 83335, 10, -4 }, { 65837, 10, -4 }, { 6545, 10, -3 }, { 72821, 10, -4 }, { 61046, 10, -4 }, { 45214, 10, -4 }, { -104676, 10, -4 }, { -96488, 10, -4 }, { -118569, 10, -4 }, { -119618, 10, -4 }, { -122973, 10, -4 }, { 67283, 10, -4 }, { 96369, 10, -4 }, { 82786, 10, -4 }, { 111779, 10, -4 }, { 105045, 10, -4 } }, y { { -2622, 10, -4 }, { 29948, 10, -4 }, { 629, 10, -4 }, { 7513, 10, -4 }, { 2938, 10, -4 }, { 17407, 10, -4 }, { 1887, 10, -4 }, { 2003, 10, -4 }, { -925, 10, -4 }, { 11705, 10, -4 }, { -1651, 10, -4 }, { 11179, 10, -4 }, { -3004, 10, -4 }, { 23185, 10, -4 }, { -5822, 10, -4 }, { 2698, 10, -3 }, { 18767, 10, -4 }, { 6958, 10, -4 }, { 4725, 10, -4 }, { -18996, 10, -4 }, { 10315, 10, -4 }, { 20353, 10, -4 }, { 22453, 10, -4 }, { -4154, 10, -4 }, { 2099, 10, -4 }, { -21621, 10, -4 }, { -11075, 10, -4 }, { -13886, 10, -4 }, { -13877, 10, -4 }, { -2039, 10, -3 }, { -16379, 10, -4 }, { -29388, 10, -4 }, { -25375, 10, -4 }, { -31881, 10, -4 }, { 12155, 10, -4 }, { -4849, 10, -4 }, { -801, 10, -3 }, { 5294, 10, -4 }, { 934, 10, -4 }, { -11458, 10, -4 }, { 11939, 10, -4 }, { 21776, 10, -4 }, { 6188, 10, -4 }, { -11235, 10, -4 }, { 29834, 10, -4 }, { 36399, 10, -4 }, { -167, 10, -4 }, { 15031, 10, -4 }, { -27302, 10, -4 }, { 1067, 10, -3 }, { 13517, 10, -4 }, { 30442, 10, -4 }, { 20307, 10, -4 }, { -4551, 10, -4 }, { -7546, 10, -4 }, { 1173, 10, -3 }, { 10401, 10, -4 }, { -31925, 10, -4 }, { -14247, 10, -4 }, { -23432, 10, -4 }, { -6146, 10, -4 }, { -18513, 10, -4 }, { -11358, 10, -4 }, { -34449, 10, -4 }, { -27312, 10, -4 }, { -38885, 10, -4 } }, z { { -14971, 10, -4 }, { -9082, 10, -4 }, { -328, 10, -3 }, { -236, 10, -3 }, { 4341, 10, -4 }, { 10264, 10, -4 }, { 9414, 10, -4 }, { -15435, 10, -4 }, { 8039, 10, -4 }, { -13556, 10, -4 }, { -4291, 10, -4 }, { -1847, 10, -4 }, { 8729, 10, -4 }, { -7794, 10, -4 }, { 6188, 10, -4 }, { -7363, 10, -4 }, { -1087, 10, -4 }, { 456, 10, -3 }, { 4944, 10, -4 }, { 5094, 10, -4 }, { 5512, 10, -4 }, { 12389, 10, -4 }, { -47, 10, -3 }, { 10362, 10, -4 }, { 2604, 10, -4 }, { 2755, 10, -4 }, { 1509, 10, -4 }, { 3751, 10, -4 }, { -985, 10, -4 }, { -7994, 10, -4 }, { 9381, 10, -4 }, { -14109, 10, -4 }, { 3266, 10, -4 }, { -8478, 10, -4 }, { 12919, 10, -4 }, { 16909, 10, -4 }, { -17932, 10, -4 }, { -23745, 10, -4 }, { 17741, 10, -4 }, { 5469, 10, -4 }, { -22933, 10, -4 }, { -11614, 10, -4 }, { 14593, 10, -4 }, { 146, 10, -2 }, { -12559, 10, -4 }, { -11894, 10, -4 }, { 9391, 10, -4 }, { 5761, 10, -4 }, { 6025, 10, -4 }, { -5325, 10, -4 }, { 7094, 10, -4 }, { 8683, 10, -4 }, { 23203, 10, -4 }, { 21235, 10, -4 }, { 8695, 10, -4 }, { 17351, 10, -4 }, { 1632, 10, -4 }, { 1902, 10, -4 }, { -11749, 10, -4 }, { 3453, 10, -4 }, { 3471, 10, -4 }, { -12486, 10, -4 }, { 18517, 10, -4 }, { -23256, 10, -4 }, { 7646, 10, -4 }, { -1324, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0418DF5300000001" }, { 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 { 972117, 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 { 40597, 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 { "10029044 110 10303812090192422002", "10168742 298 17168150035168907234", "10533779 1 11242556440462445038", "10533779 47 18343866631921701802", "10666366 153 18113331990392735604", "11146346 40 13623823743442724694", "11211813 74 8430315736776536562", "11408170 108 18272371945193925086", "11456790 92 17346600780893489960", "11534866 41 18411422770497905654", "11607047 141 18131067152490029512", "11638347 137 18343021107458940129", "12013929 2 18187359936102980413", "12539745 222 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105 18044092351349646586", "232437 2 18411699894181244939", "23378982 100 16558477391623081601", "23569917 315 18335145332025307219", "3525247 94 18201434814309456927", "4149490 64 18202003273730011655", "4561138 5 17632295735584191256", "474113 269 18412830187428233464", "54039377 194 18335138678518799134", "54583773 228 10953744404655843061", "57676310 1 17988637533046875614", "57828716 42 18341897356945900838", "57828716 57 16915114903229925910", "6201320 215 17774726356088113105", "9937071 3 18412260645180002186" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66804, 10, -2 }, { 4513, 10, -2 }, { 322, 10, -2 }, { 121, 10, -2 }, { 2564, 10, -2 }, { 31, 10, -2 }, { -2, 10, -1 }, { 4379, 10, -2 }, { 457, 10, -2 }, { -951, 10, -2 }, { -76, 10, -2 }, { -89, 10, -2 }, { -1, 10, -2 }, { 219, 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 { 1421698, 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 { 3688, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 107, 94, 130, 124, 70, 131, 38, 67, 121, 98, 101, 114, 63, 53, 127, 43, 6, 115, 91, 126, 88, 82, 109, 46, 73, 15, 110, 108, 89, 85, 118, 90, 96, 112, 120, 12, 16, 93, 47, 57, 104, 111, 119, 36, 84, 97, 60, 11, 83, 122, 128, 51, 95, 100, 125, 92, 105, 24, 87, 30, 86, 20, 55, 32, 74, 14, 42, 102, 34, 29, 52, 75, 13, 80, 103, 66, 129, 39, 33, 31, 28, 99, 49, 5, 59, 81, 7, 79, 56, 23, 4, 78, 37, 45, 19, 113, 48, 76, 72, 116, 69, 26, 64, 22, 68, 17, 65, 10, 40, 62, 44, 123, 35, 2, 41, 106, 61, 8, 54, 71, 21, 50, 9, 117, 27, 18, 58, 77, 25, 3 } } } } }, 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 { "46", "1 -0.57", "10 0.37", "11 0.57", "12 0.41", "13 0.2", "14 -0.15", "15 -0.14", "16 -0.15", "17 0.09", "18 0.16", "19 -0.15", "2 -0.57", "20 -0.15", "22 0.3", "23 0.54", "24 0.14", "25 -0.15", "26 -0.15", "27 -0.14", "28 -0.14", "29 0.14", "3 -0.66", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "4 -0.84", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "56 0.37", "57 0.15", "58 0.15", "6 -0.73", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 0.3", "8 0.3", "9 0.37" } }, { 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 { 112, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 6 donor", "3 4 5 12 cation", "6 15 19 20 25 26 27 rings", "6 28 30 31 32 33 34 rings", "6 3 4 7 8 9 10 rings", "6 5 12 14 16 17 18 rings" } } }, count { heavy-atom 34, 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 2 } } }