PC-Compounds ::= { { id { id cid 76324560 }, 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 { o, o, o, o, o, o, o, 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, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 12, 58, 13, 59, 22, 28, 19, 20, 27, 29, 28, 10, 12, 13, 19, 10, 11, 17, 24, 20, 32, 15, 16, 33, 14, 34, 16, 35, 18, 21, 36, 22, 25, 26, 37, 38, 23, 39, 40, 19, 27, 41, 21, 42, 43, 23, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 30, 31, 60, 61, 62, 63, 64, 65, 66, 67 }, order { single, single, single, single, single, single, double, 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, 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, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 10, top 13, bottom 12, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 10, top 11, bottom 17, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 20, bottom 9, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 15, bottom 16, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 8, bottom 14, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 8, bottom 16, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 12, top 21, bottom 18, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 14, top 27, bottom 19, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 23, bottom 15, below 44, 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 }, conformers { { x { { 24906, 10, -4 }, { 10366, 10, -4 }, { -39623, 10, -4 }, { 24491, 10, -4 }, { 8895, 10, -4 }, { 51728, 10, -4 }, { -59609, 10, -4 }, { 11855, 10, -4 }, { -11232, 10, -4 }, { 3521, 10, -4 }, { -18144, 10, -4 }, { 18857, 10, -4 }, { 3811, 10, -4 }, { 29557, 10, -4 }, { -33706, 10, -4 }, { -10193, 10, -4 }, { -19155, 10, -4 }, { 36159, 10, -4 }, { 24235, 10, -4 }, { 11601, 10, -4 }, { 22673, 10, -4 }, { -40512, 10, -4 }, { -34263, 10, -4 }, { -11093, 10, -4 }, { -37903, 10, -4 }, { -39223, 10, -4 }, { 43319, 10, -4 }, { -49915, 10, -4 }, { 58744, 10, -4 }, { -47652, 10, -4 }, { 67502, 10, -4 }, { 2451, 10, -4 }, { -17001, 10, -4 }, { 12107, 10, -4 }, { 2707, 10, -4 }, { 37085, 10, -4 }, { -15165, 10, -4 }, { -9576, 10, -4 }, { -15446, 10, -4 }, { -17451, 10, -4 }, { 42947, 10, -4 }, { 18274, 10, -4 }, { 2999, 10, -3 }, { -51074, 10, -4 }, { -38801, 10, -4 }, { -36457, 10, -4 }, { -8669, 10, -4 }, { -3955, 10, -4 }, { -20644, 10, -4 }, { -36495, 10, -4 }, { -32475, 10, -4 }, { -48585, 10, -4 }, { -3659, 10, -3 }, { 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10, -3 }, { -1725, 10, -3 }, { 10543, 10, -4 }, { 841, 10, -3 }, { -4345, 10, -4 }, { 532, 10, -4 }, { -15495, 10, -4 }, { 131, 10, -3 }, { 24566, 10, -4 }, { 12387, 10, -4 }, { 15694, 10, -4 }, { 22634, 10, -4 }, { 32056, 10, -4 }, { 25278, 10, -4 }, { 21721, 10, -4 }, { 4227, 10, -4 }, { 11403, 10, -4 }, { -17307, 10, -4 }, { -7721, 10, -4 }, { 36083, 10, -4 }, { 27691, 10, -4 }, { -23712, 10, -4 }, { -33043, 10, -4 }, { -40199, 10, -4 }, { -38322, 10, -4 }, { -28981, 10, -4 }, { -29317, 10, -4 }, { -20118, 10, -4 }, { -37479, 10, -4 } }, z { { -895, 10, -4 }, { -2194, 10, -3 }, { -6547, 10, -4 }, { -18013, 10, -4 }, { 2231, 10, -3 }, { -6273, 10, -4 }, { 1598, 10, -4 }, { -3112, 10, -4 }, { 8898, 10, -4 }, { 5256, 10, -4 }, { -4527, 10, -4 }, { 5992, 10, -4 }, { -1512, 10, -3 }, { 12883, 10, -4 }, { -4011, 10, -4 }, { -11292, 10, -4 }, { 14594, 10, -4 }, { 1119, 10, -4 }, { -8062, 10, -4 }, { 17226, 10, -4 }, { 23182, 10, -4 }, { 2407, 10, -4 }, { 15702, 10, -4 }, { 19759, 10, -4 }, { 3498, 10, -4 }, { -1847, 10, -3 }, { 4565, 10, -4 }, { -5838, 10, -4 }, { -3644, 10, -4 }, { -15703, 10, -4 }, { -15541, 10, -4 }, { -1239, 10, -4 }, { -11289, 10, -4 }, { 13264, 10, -4 }, { -225, 10, -2 }, { 17894, 10, -4 }, { -20468, 10, -4 }, { -5041, 10, -4 }, { 24573, 10, -4 }, { 8258, 10, -4 }, { -4189, 10, -4 }, { 3113, 10, -3 }, { 27915, 10, -4 }, { 4116, 10, -4 }, { 192, 10, -2 }, { 23408, 10, -4 }, { 15825, 10, -4 }, { 27712, 10, -4 }, { 2492, 10, -3 }, { 14275, 10, -4 }, { -126, 10, -4 }, { 1998, 10, -4 }, { -22833, 10, -4 }, { -2515, 10, -3 }, { -18559, 10, -4 }, { 6463, 10, -4 }, { 13471, 10, -4 }, { 5687, 10, -4 }, { -29722, 10, -4 }, { 5298, 10, -4 }, { -1953, 10, -4 }, { -15129, 10, -4 }, { -13318, 10, -4 }, { -2583, 10, -3 }, { -24597, 10, -4 }, { -1745, 10, -3 }, { -13855, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "048C9ED000000002" }, { 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 { 1091604, 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 { 60948, 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 { "11135609 12 18202562895410683319", "11135926 11 15719677555080106386", "117089 54 18048606112116005207", "11796584 16 18128537072543176718", "12553582 1 17240481394885807261", "12633257 1 13686293625501745907", "13140716 1 17677060139062862057", "13224815 77 18260822743949088729", "13583140 156 17132109139611626809", "13690498 29 18334014960687412671", "13782708 43 18201999932356374670", "14251751 18 18201719561038442687", "14251764 30 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{ 1203, 10, -2 }, { 318, 10, -2 }, { 21, 10, -1 }, { 543, 10, -2 }, { 136, 10, -2 }, { -28, 10, -2 }, { 1277, 10, -2 }, { 381, 10, -2 }, { -47, 10, -2 }, { 134, 10, -2 }, { 24, 10, -2 }, { -18, 10, -2 }, { 62, 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 { 1267252, 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 { 3289, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 6, 5, 3, 1, 4 } } } } }, 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 { "22", "1 -0.68", "10 0.06", "12 0.28", "13 0.28", "18 0.06", "19 0.45", "2 -0.68", "20 0.45", "21 0.06", "22 0.28", "27 0.28", "28 0.66", "29 0.28", "3 -0.43", "30 0.06", "4 -0.57", "5 -0.57", "58 0.4", "59 0.4", "6 -0.56", "7 -0.57", "8 0.06" } }, { 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 { 68, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 15 25 26 hydrophobe", "6 8 9 10 11 13 16 rings", "6 9 11 15 17 22 23 rings", "8 8 10 12 14 18 19 20 21 rings" } } }, count { heavy-atom 31, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }