PC-Compounds ::= { { id { id cid 40838159 }, 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 }, element { p, f, o, 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, 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, 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 6, 8, 9, 10, 14, 15, 54, 19, 56, 25, 30, 32, 61, 62, 12, 15, 17, 22, 13, 16, 33, 14, 21, 34, 19, 20, 18, 25, 18, 35, 36, 19, 37, 38, 26, 39, 40, 24, 27, 28, 23, 41, 42, 43, 44, 45, 24, 46, 47, 29, 30, 48, 49, 50, 51, 52, 53, 31, 55, 32, 57, 58, 59, 32, 60 }, order { single, single, single, double, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 15, bottom 17, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 16, bottom 13, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 12, top 21, bottom 14, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 13, bottom 19, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 11, bottom 18, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 15, top 16, bottom 26, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 4, top 14, bottom 17, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 14, top 24, bottom 27, below 28, parity clockwise, 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 }, conformers { { x { { -58867, 10, -4 }, { 20366, 10, -4 }, { -21633, 10, -4 }, { 8455, 10, -4 }, { -41443, 10, -4 }, { -52039, 10, -4 }, { 70484, 10, -4 }, { -48044, 10, -4 }, { -57476, 10, -4 }, { -72806, 10, -4 }, { -9114, 10, -4 }, { 2872, 10, -4 }, { 1687, 10, -3 }, { 19141, 10, -4 }, { -20587, 10, -4 }, { -1593, 10, -4 }, { -6611, 10, -4 }, { -16917, 10, -4 }, { 6701, 10, -4 }, { 3279, 10, -3 }, { 21473, 10, -4 }, { -11382, 10, -4 }, { 36604, 10, -4 }, { 42007, 10, -4 }, { -34349, 10, -4 }, { -21052, 10, -4 }, { 31068, 10, -4 }, { 3922, 10, -3 }, { 54055, 10, -4 }, { -38922, 10, -4 }, { 51249, 10, -4 }, { 5948, 10, -3 }, { 3326, 10, -4 }, { 23554, 10, -4 }, { 34, 10, -3 }, { 368, 10, -3 }, { -6145, 10, -4 }, { -14457, 10, -4 }, { -21563, 10, -4 }, { 5853, 10, -4 }, { 16282, 10, -4 }, { 19337, 10, -4 }, { -12719, 10, -4 }, { -3163, 10, -4 }, { -20286, 10, -4 }, { 38826, 10, -4 }, { 41689, 10, -4 }, { -16014, 10, -4 }, { -18452, 10, -4 }, { -31858, 10, -4 }, { 25456, 10, -4 }, { 40801, 10, -4 }, { 25847, 10, -4 }, { -21945, 10, -4 }, { 33637, 10, -4 }, { 883, 10, -4 }, { 60265, 10, -4 }, { -32641, 10, -4 }, { -38807, 10, -4 }, { 55249, 10, -4 }, { -50298, 10, -4 }, { -61743, 10, -4 } }, y { { -19323, 10, -4 }, { -4326, 10, -4 }, { 11999, 10, -4 }, { -25967, 10, -4 }, { 1982, 10, -3 }, { -4692, 10, -4 }, { -4261, 10, -4 }, { -29295, 10, -4 }, { -22414, 10, -4 }, { -20375, 10, -4 }, { 6834, 10, -4 }, { 15503, 10, -4 }, { 10925, 10, -4 }, { -4237, 10, -4 }, { 14848, 10, -4 }, { 29844, 10, -4 }, { -7325, 10, -4 }, { 2971, 10, -3 }, { -13103, 10, -4 }, { -9869, 10, -4 }, { 1443, 10, -3 }, { 6362, 10, -4 }, { 12164, 10, -4 }, { 1904, 10, -4 }, { 11431, 10, -4 }, { 39619, 10, -4 }, { -17966, 10, -4 }, { -19412, 10, -4 }, { 3683, 10, -4 }, { -2814, 10, -4 }, { -17731, 10, -4 }, { -5966, 10, -4 }, { 14874, 10, -4 }, { 16586, 10, -4 }, { 32769, 10, -4 }, { 36963, 10, -4 }, { -7488, 10, -4 }, { -14402, 10, -4 }, { 33081, 10, -4 }, { -14748, 10, -4 }, { 84, 10, -2 }, { 24883, 10, -4 }, { 16298, 10, -4 }, { 1642, 10, -4 }, { 517, 10, -4 }, { 9064, 10, -4 }, { 21775, 10, -4 }, { 37522, 10, -4 }, { 49839, 10, -4 }, { 39254, 10, -4 }, { -12488, 10, -4 }, { -20524, 10, -4 }, { -27458, 10, -4 }, { 2445, 10, -4 }, { -28313, 10, -4 }, { -31483, 10, -4 }, { 12251, 10, -4 }, { -9584, 10, -4 }, { -5237, 10, -4 }, { -24923, 10, -4 }, { -38793, 10, -4 }, { -30453, 10, -4 } }, z { { 1202, 10, -4 }, { -14946, 10, -4 }, { -18616, 10, -4 }, { -4054, 10, -4 }, { 5659, 10, -4 }, { 2694, 10, -4 }, { -12522, 10, -4 }, { 7907, 10, -4 }, { -14609, 10, -4 }, { 6664, 10, -4 }, { 2178, 10, -4 }, { -2162, 10, -4 }, { 2198, 10, -4 }, { -114, 10, -3 }, { -471, 10, -3 }, { 661, 10, -4 }, { -3225, 10, -4 }, { -1829, 10, -4 }, { 1892, 10, -4 }, { 48, 10, -2 }, { 16333, 10, -4 }, { 17496, 10, -4 }, { 17797, 10, -4 }, { 8046, 10, -4 }, { 127, 10, -4 }, { -12667, 10, -4 }, { 1789, 10, -3 }, { -5159, 10, -4 }, { 2403, 10, -4 }, { -2183, 10, -4 }, { -10742, 10, -4 }, { -7383, 10, -4 }, { -13181, 10, -4 }, { -4501, 10, -4 }, { 1103, 10, -3 }, { -5779, 10, -4 }, { -14179, 10, -4 }, { -548, 10, -4 }, { 7533, 10, -4 }, { 12665, 10, -4 }, { 23807, 10, -4 }, { 18783, 10, -4 }, { 21876, 10, -4 }, { 22871, 10, -4 }, { 20028, 10, -4 }, { 28079, 10, -4 }, { 16285, 10, -4 }, { -22161, 10, -4 }, { -9711, 10, -4 }, { -14364, 10, -4 }, { 25522, 10, -4 }, { 22288, 10, -4 }, { 16208, 10, -4 }, { -20168, 10, -4 }, { -7951, 10, -4 }, { -1448, 10, -4 }, { 4797, 10, -4 }, { 3489, 10, -4 }, { -12812, 10, -4 }, { -17795, 10, -4 }, { 8863, 10, -4 }, { -18267, 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 "026F240F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 839867, 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 { 71199, 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 { "10076449 9 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73 18059570364705483719", "21033648 29 18268136588118447480", "21267235 1 18413113878697680631", "21774942 28 13190601833433829486", "21796203 349 17975169657681446819", "22182313 1 18198881691852765400", "22393880 68 18193835943003731612", "23559900 14 18410849923974008641", "2838139 119 11025787713632999235", "3004659 81 17822290227786536311", "350125 39 18342741810304818440", "4461854 278 18130239267215866327", "46194498 28 18272092695637852572", "484989 97 18272097042123942950", "497634 4 18200881677454194305", "5104073 3 18200867387992109930", "59755656 215 18408598133156089159", "7495541 125 18202562857040456944" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60817, 10, -2 }, { 1422, 10, -2 }, { 347, 10, -2 }, { 143, 10, -2 }, { 48, 10, -1 }, { 134, 10, -2 }, { -18, 10, -2 }, { -1091, 10, -2 }, { 168, 10, -2 }, { 439, 10, -2 }, { 53, 10, -2 }, { -79, 10, -2 }, { 1, 10, -1 }, { 135, 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 { 129607, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3425, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 4, 11, 8, 10, 9, 12, 6, 2, 5, 7, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 1.51", "10 -0.7", "14 0.34", "15 0.34", "19 0.28", "2 -0.34", "20 0.28", "23 0.14", "24 -0.28", "25 0.45", "28 -0.29", "29 -0.14", "3 -0.68", "30 0.34", "31 -0.14", "32 0.54", "4 -0.68", "5 -0.57", "54 0.4", "55 0.15", "56 0.4", "57 0.15", "6 -0.55", "60 0.15", "61 0.5", "62 0.5", "7 -0.57", "8 -0.77", "9 -0.77" } }, { 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 { 54, 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 { "14", "1 10 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 8 9 10 anion", "5 11 12 15 16 18 rings", "6 11 12 13 14 17 19 rings", "6 13 14 20 21 23 24 rings", "6 20 24 28 29 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }