PC-Compounds ::= { { id { id cid 57208687 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 7, 10, 8, 29, 11, 17, 11, 18, 20, 18, 8, 9, 22, 11, 23, 24, 25, 26, 12, 13, 14, 27, 16, 28, 15, 18, 16, 30, 31, 19, 32, 33, 34, 35, 36, 21, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, double, single, single, double, single, single, 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 } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 9, below 22, parity any, type tetrahedral }, tetrahedral { center 8, above 2, top 7, bottom 11, below 23, parity any, 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 }, conformers { { x { { -17938, 10, -4 }, { -36674, 10, -4 }, { -14989, 10, -4 }, { -14696, 10, -4 }, { 28017, 10, -4 }, { 41156, 10, -4 }, { -28354, 10, -4 }, { -31672, 10, -4 }, { -40404, 10, -4 }, { -6325, 10, -4 }, { -19599, 10, -4 }, { 5679, 10, -4 }, { -649, 10, -3 }, { 17519, 10, -4 }, { 17354, 10, -4 }, { 5349, 10, -4 }, { -3393, 10, -4 }, { 30035, 10, -4 }, { 414, 10, -4 }, { 39628, 10, -4 }, { 35382, 10, -4 }, { -25238, 10, -4 }, { -39479, 10, -4 }, { -37918, 10, -4 }, { -48845, 10, -4 }, { -4359, 10, -3 }, { 5585, 10, -4 }, { -15718, 10, -4 }, { -30191, 10, -4 }, { 26484, 10, -4 }, { 5224, 10, -4 }, { 4876, 10, -4 }, { -5614, 10, -4 }, { -7829, 10, -4 }, { 2501, 10, -4 }, { 9259, 10, -4 }, { 46474, 10, -4 }, { 44648, 10, -4 }, { 28375, 10, -4 }, { 3017, 10, -3 }, { 44029, 10, -4 } }, y { { -1074, 10, -3 }, { 9961, 10, -4 }, { 15706, 10, -4 }, { 23874, 10, -4 }, { 7126, 10, -4 }, { -11666, 10, -4 }, { -6923, 10, -4 }, { 7872, 10, -4 }, { -1593, 10, -3 }, { -15242, 10, -4 }, { 16869, 10, -4 }, { -8576, 10, -4 }, { -26505, 10, -4 }, { -13173, 10, -4 }, { -24435, 10, -4 }, { -31099, 10, -4 }, { 23494, 10, -4 }, { -6225, 10, -4 }, { 21103, 10, -4 }, { 1507, 10, -3 }, { 29439, 10, -4 }, { -8187, 10, -4 }, { 11188, 10, -4 }, { -26384, 10, -4 }, { -13069, 10, -4 }, { -15561, 10, -4 }, { 101, 10, -4 }, { -31886, 10, -4 }, { 6298, 10, -4 }, { -28134, 10, -4 }, { -39877, 10, -4 }, { 2054, 10, -3 }, { 34114, 10, -4 }, { 23844, 10, -4 }, { 1049, 10, -3 }, { 26927, 10, -4 }, { 14462, 10, -4 }, { 11286, 10, -4 }, { 30163, 10, -4 }, { 33283, 10, -4 }, { 35809, 10, -4 } }, z { { -9334, 10, -4 }, { -15704, 10, -4 }, { 12163, 10, -4 }, { -9397, 10, -4 }, { -5142, 10, -4 }, { -3105, 10, -4 }, { -355, 10, -4 }, { -257, 10, -3 }, { -2809, 10, -4 }, { -3676, 10, -4 }, { -635, 10, -4 }, { -6135, 10, -4 }, { 4552, 10, -4 }, { -367, 10, -4 }, { 7862, 10, -4 }, { 10324, 10, -4 }, { 15279, 10, -4 }, { -293, 10, -3 }, { 29734, 10, -4 }, { -7796, 10, -4 }, { -9959, 10, -4 }, { 10105, 10, -4 }, { 4364, 10, -4 }, { -723, 10, -4 }, { 354, 10, -3 }, { -13284, 10, -4 }, { -12685, 10, -4 }, { 6503, 10, -4 }, { -21962, 10, -4 }, { 12457, 10, -4 }, { 16719, 10, -4 }, { 8731, 10, -4 }, { 13749, 10, -4 }, { 36399, 10, -4 }, { 31451, 10, -4 }, { 32462, 10, -4 }, { 735, 10, -4 }, { -16767, 10, -4 }, { -18342, 10, -4 }, { -1128, 10, -4 }, { -12015, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0368EF6F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 453645, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30458, 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 { "11112241 14 15836764822762705728", "11370993 70 18260822747911818292", "12788726 201 17486771866622258129", "13009979 54 17695618555019709762", "13899415 154 17988934405173996211", "13965767 371 15894189527567802714", "13994607 96 16518244234439866172", "14123250 116 18057348178585360728", "14251745 187 17765710604592817464", "14787075 74 18267306615462875719", "14931854 50 18341055228192952116", "15848702 105 18336828688310396250", "16945 1 18046903771688513767", "17492 54 18264208195747806877", "192875 21 17904179461188976687", "19930381 70 18259701215950084917", "20510252 161 18191316085396405954", "20715895 44 17974552616620379205", "21141583 151 18273500095552406258", "23419403 2 17196023973350189105", "23558518 356 18056221106188953538", "23559900 14 18265885874340533694", "2748010 2 17116058747572624635", "3524813 1 18197494228052227472", "394222 165 17894901941219955354", "469060 322 17248393686817609504", "526903 126 18337676433128870196", "6992083 37 16971391037835050011", "9981440 41 18119806074467014698" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39695, 10, -2 }, { 661, 10, -2 }, { 389, 10, -2 }, { 161, 10, -2 }, { 197, 10, -2 }, { 5, 10, -2 }, { -127, 10, -2 }, { -17, 10, -1 }, { 323, 10, -2 }, { 104, 10, -2 }, { -116, 10, -2 }, { -14, 10, -2 }, { -138, 10, -2 }, { -67, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 805588, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2315, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 143, 113, 29, 178, 64, 138, 126, 97, 142, 45, 175, 122, 153, 181, 130, 42, 177, 44, 192, 67, 73, 144, 10, 112, 76, 124, 156, 81, 40, 60, 108, 115, 162, 193, 84, 58, 167, 6, 51, 133, 83, 7, 3, 55, 147, 46, 92, 82, 172, 38, 114, 15, 79, 164, 14, 160, 77, 157, 110, 173, 158, 32, 186, 188, 135, 189, 148, 86, 35, 151, 197, 36, 24, 140, 202, 150, 141, 39, 68, 47, 129, 131, 20, 100, 54, 57, 16, 53, 184, 74, 85, 18, 146, 37, 105, 91, 199, 43, 109, 128, 203, 2, 27, 104, 19, 159, 125, 170, 179, 12, 72, 154, 9, 139, 174, 103, 94, 8, 101, 200, 149, 136, 28, 25, 48, 180, 107, 132, 62, 195, 87, 13, 31, 201, 69, 137, 165, 80, 26, 176, 30, 111, 204, 95, 134, 56, 63, 185, 168, 145, 90, 78, 152, 198, 99, 117, 196, 161, 34, 4, 70, 41, 116, 59, 65, 11, 118, 71, 183, 98, 96, 190, 89, 171, 52, 121, 163, 155, 21, 66, 93, 22, 23, 33, 166, 127, 106, 102, 194, 182, 17, 123, 191, 61, 5, 119, 120, 75, 187, 49, 169, 88, 50 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.36", "10 0.08", "11 0.66", "12 -0.15", "13 -0.15", "14 0.09", "15 -0.15", "16 -0.15", "17 0.28", "18 0.63", "2 -0.68", "20 0.28", "27 0.15", "28 0.15", "29 0.4", "3 -0.43", "30 0.15", "31 0.15", "4 -0.57", "5 -0.43", "6 -0.57", "7 0.28", "8 0.34" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 6 acceptor", "6 10 12 13 14 15 16 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }