PC-Compounds ::= { { id { id cid 46780032 }, 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 }, element { s, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 10, 13, 14, 15, 17, 21, 19, 24, 21, 26, 18, 46, 22, 47, 23, 48, 24, 49, 25, 50, 27, 28, 51, 29, 55, 20, 29, 43, 18, 19, 31, 20, 32, 27, 33, 24, 34, 22, 35, 23, 36, 25, 37, 38, 26, 39, 28, 40, 41, 42, 44, 45, 30, 52, 53, 54 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 2, top 18, bottom 19, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 5, top 17, bottom 20, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 3, top 17, bottom 27, below 33, parity any, type tetrahedral }, tetrahedral { center 20, above 16, top 18, bottom 24, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 22, bottom 4, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 6, top 23, bottom 21, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 7, top 25, bottom 22, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 3, top 8, bottom 20, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 9, top 26, bottom 23, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 4, top 25, bottom 28, below 40, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -6338, 10, -4 }, { 6063, 10, -4 }, { -29256, 10, -4 }, { 16256, 10, -4 }, { -5382, 10, -4 }, { 31707, 10, -4 }, { 53759, 10, -4 }, { -48813, 10, -4 }, { 43504, 10, -4 }, { -11035, 10, -4 }, { 12796, 10, -4 }, { -27426, 10, -4 }, { -9498, 10, -4 }, { -15224, 10, -4 }, { 8025, 10, -4 }, { -28656, 10, -4 }, { -6809, 10, -4 }, { -12848, 10, -4 }, { -15822, 10, -4 }, { -27512, 10, -4 }, { 16301, 10, -4 }, { 29777, 10, -4 }, { 41014, 10, -4 }, { -35195, 10, -4 }, { 40197, 10, -4 }, { 26033, 10, -4 }, { -11031, 10, -4 }, { 24028, 10, -4 }, { -28507, 10, -4 }, { -30108, 10, -4 }, { -6126, 10, -4 }, { -12083, 10, -4 }, { -1588, 10, -3 }, { -31919, 10, -4 }, { 14533, 10, -4 }, { 2993, 10, -3 }, { 4005, 10, -3 }, { -35072, 10, -4 }, { 47649, 10, -4 }, { 23951, 10, -4 }, { -17894, 10, -4 }, { -974, 10, -4 }, { -29124, 10, -4 }, { 22147, 10, -4 }, { 3269, 10, -3 }, { -9447, 10, -4 }, { 40531, 10, -4 }, { 60496, 10, -4 }, { -5408, 10, -3 }, { 44387, 10, -4 }, { 11703, 10, -4 }, { -22313, 10, -4 }, { -29228, 10, -4 }, { -39942, 10, -4 }, { -7242, 10, -4 } }, y { { -38517, 10, -4 }, { -1089, 10, -4 }, { -9935, 10, -4 }, { 891, 10, -3 }, { 23961, 10, -4 }, { 8086, 10, -4 }, { -4256, 10, -4 }, { 3126, 10, -4 }, { 19461, 10, -4 }, { -25168, 10, -4 }, { 17125, 10, -4 }, { 38146, 10, -4 }, { -34712, 10, -4 }, { -49362, 10, -4 }, { -40056, 10, -4 }, { 15009, 10, -4 }, { -197, 10, -4 }, { 13404, 10, -4 }, { -11613, 10, -4 }, { 14343, 10, -4 }, { -2332, 10, -4 }, { -3417, 10, -4 }, { -4265, 10, -4 }, { 2257, 10, -4 }, { 7143, 10, -4 }, { 7821, 10, -4 }, { -25238, 10, -4 }, { 19696, 10, -4 }, { 26909, 10, -4 }, { 24759, 10, -4 }, { -662, 10, -4 }, { 14813, 10, -4 }, { -11882, 10, -4 }, { 23591, 10, -4 }, { -11482, 10, -4 }, { -12083, 10, -4 }, { -13816, 10, -4 }, { 2412, 10, -4 }, { 557, 10, -3 }, { -1435, 10, -4 }, { -33051, 10, -4 }, { -27477, 10, -4 }, { 6258, 10, -4 }, { 2894, 10, -3 }, { 2104, 10, -3 }, { 32353, 10, -4 }, { 7323, 10, -4 }, { -4888, 10, -4 }, { -1823, 10, -4 }, { 26257, 10, -4 }, { 24813, 10, -4 }, { 1801, 10, -3 }, { 34318, 10, -4 }, { 20443, 10, -4 }, { -41689, 10, -4 } }, z { { 117, 10, -2 }, { -16719, 10, -4 }, { -10951, 10, -4 }, { 1877, 10, -4 }, { -833, 10, -3 }, { -2239, 10, -3 }, { -10098, 10, -4 }, { -11377, 10, -4 }, { 7, 10, -4 }, { 3463, 10, -4 }, { 29908, 10, -4 }, { 6587, 10, -4 }, { 27246, 10, -4 }, { 7962, 10, -4 }, { 10314, 10, -4 }, { 4414, 10, -4 }, { -10658, 10, -4 }, { -14322, 10, -4 }, { -15618, 10, -4 }, { -10035, 10, -4 }, { -6965, 10, -4 }, { -14136, 10, -4 }, { -3789, 10, -4 }, { -15477, 10, -4 }, { 642, 10, -3 }, { 12332, 10, -4 }, { -10695, 10, -4 }, { 2167, 10, -3 }, { 11425, 10, -4 }, { 26237, 10, -4 }, { 301, 10, -4 }, { -25181, 10, -4 }, { -26595, 10, -4 }, { -13963, 10, -4 }, { -1158, 10, -4 }, { -2084, 10, -3 }, { 1531, 10, -4 }, { -26452, 10, -4 }, { 14304, 10, -4 }, { 1787, 10, -3 }, { -14147, 10, -4 }, { -14399, 10, -4 }, { 9558, 10, -4 }, { 16114, 10, -4 }, { 28223, 10, -4 }, { -11087, 10, -4 }, { -26406, 10, -4 }, { -3114, 10, -4 }, { -1788, 10, -3 }, { 6899, 10, -4 }, { 35759, 10, -4 }, { 29891, 10, -4 }, { 31473, 10, -4 }, { 28296, 10, -4 }, { 33837, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C9CE8000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 6996, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 116937, 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 { "10366900 7 17987788760748833276", "12156800 1 16377542887838883378", "12160290 23 18264220269001538567", "12788726 201 18266447900907336035", "133893 2 17683790030798057415", "14251757 17 16701460052584033836", "20600515 1 17973977820666860581", "221357 26 17274815852786218004", "23557571 272 18120927575910614270", "23558518 356 18343587351789563893", "23559900 14 18340759438395861132", "24893989 43 13855850417439158009", "25265897 201 14041747996752841033", "35225 105 18187924040532173627", "7097593 13 17472692529865006367", "81228 2 18338792446005030589" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53408, 10, -2 }, { 765, 10, -2 }, { 492, 10, -2 }, { 254, 10, -2 }, { 482, 10, -2 }, { 564, 10, -2 }, { -142, 10, -2 }, { -452, 10, -2 }, { 179, 10, -2 }, { -355, 10, -2 }, { -42, 10, -1 }, { -32, 10, -2 }, { -24, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1081119, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3102, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2, 35, 64, 44, 56, 40, 18, 70, 24, 42, 26, 46, 33, 50, 30, 45, 39, 58, 31, 54, 60, 53, 57, 61, 12, 51, 25, 62, 69, 22, 65, 52, 15, 16, 43, 67, 27, 41, 48, 71, 49, 20, 74, 66, 55, 21, 72, 13, 19, 11, 7, 36, 59, 47, 28, 38, 63, 34, 3, 37, 23, 17, 4, 73, 29, 14, 8, 68, 6, 9, 10, 5, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 1.67", "10 -0.46", "11 -0.68", "12 -0.57", "13 -0.68", "14 -0.65", "15 -0.65", "16 -0.73", "17 0.28", "18 0.28", "19 0.28", "2 -0.56", "20 0.3", "21 0.56", "22 0.28", "23 0.28", "24 0.56", "25 0.28", "26 0.28", "27 0.28", "28 0.28", "29 0.57", "3 -0.56", "30 0.06", "4 -0.56", "43 0.37", "46 0.4", "47 0.4", "48 0.4", "49 0.4", "5 -0.68", "50 0.4", "51 0.4", "55 0.5", "6 -0.68", "7 -0.68", "8 -0.68", "9 -0.68" } }, { 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 { 104, 10, -1 } }, { 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 { "23", "1 11 acceptor", "1 11 donor", "1 12 acceptor", "1 13 acceptor", "1 14 acceptor", "1 15 acceptor", "1 16 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "4 1 13 14 15 anion", "6 3 17 18 19 20 24 rings", "6 4 21 22 23 25 26 rings" } } }, count { heavy-atom 30, atom-chiral 10, atom-chiral-def 8, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }