PC-Compounds ::= { { id { id cid 11404892 }, 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 }, element { br, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18 }, aid2 { 17, 19, 50, 19, 5, 6, 20, 21, 7, 22, 23, 8, 24, 25, 9, 26, 27, 10, 28, 29, 11, 30, 31, 12, 32, 33, 13, 34, 35, 14, 36, 37, 15, 38, 39, 16, 40, 41, 17, 42, 43, 18, 44, 45, 19, 46, 47, 48, 49 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 1, top 15, bottom 19, below 46, 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 }, conformers { { x { { 84488, 10, -4 }, { 66961, 10, -4 }, { 77929, 10, -4 }, { -20442, 10, -4 }, { -7393, 10, -4 }, { -32982, 10, -4 }, { 5162, 10, -4 }, { -45968, 10, -4 }, { 18217, 10, -4 }, { -58509, 10, -4 }, { 30754, 10, -4 }, { -71131, 10, -4 }, { 43782, 10, -4 }, { -83659, 10, -4 }, { 56349, 10, -4 }, { -96231, 10, -4 }, { 69253, 10, -4 }, { -108742, 10, -4 }, { 72164, 10, -4 }, { -20963, 10, -4 }, { -20284, 10, -4 }, { -7316, 10, -4 }, { -7108, 10, -4 }, { -32225, 10, -4 }, { -3341, 10, -3 }, { 4876, 10, -4 }, { 5083, 10, -4 }, { -46807, 10, -4 }, { -454, 10, -2 }, { 18724, 10, -4 }, { 18082, 10, -4 }, { -57702, 10, -4 }, { -59208, 10, -4 }, { 30909, 10, -4 }, { 30239, 10, -4 }, { -72019, 10, -4 }, { -7031, 10, -3 }, { 43591, 10, -4 }, { 44147, 10, -4 }, { -82684, 10, -4 }, { -84592, 10, -4 }, { 56186, 10, -4 }, { 55896, 10, -4 }, { -9717, 10, -3 }, { -95446, 10, -4 }, { 6911, 10, -3 }, { -108266, 10, -4 }, { -109996, 10, -4 }, { -117609, 10, -4 }, { 68505, 10, -4 } }, y { { -14632, 10, -4 }, { 20234, 10, -4 }, { 12633, 10, -4 }, { -5758, 10, -4 }, { -601, 10, -4 }, { 611, 10, -4 }, { -6394, 10, -4 }, { -3996, 10, -4 }, { -1252, 10, -4 }, { 2574, 10, -4 }, { -7623, 10, -4 }, { -2322, 10, -4 }, { -2449, 10, -4 }, { 4463, 10, -4 }, { -8929, 10, -4 }, { -175, 10, -4 }, { -3095, 10, -4 }, { 6289, 10, -4 }, { 10421, 10, -4 }, { -16647, 10, -4 }, { -3773, 10, -4 }, { -299, 10, -3 }, { 10336, 10, -4 }, { 11523, 10, -4 }, { -1725, 10, -4 }, { -17331, 10, -4 }, { -4001, 10, -4 }, { -14892, 10, -4 }, { -1805, 10, -4 }, { 9635, 10, -4 }, { -321, 10, -3 }, { 13468, 10, -4 }, { 324, 10, -4 }, { -5706, 10, -4 }, { -18504, 10, -4 }, { -13195, 10, -4 }, { -238, 10, -4 }, { -4221, 10, -4 }, { 8405, 10, -4 }, { 15349, 10, -4 }, { 2207, 10, -4 }, { -7801, 10, -4 }, { -19709, 10, -4 }, { -11073, 10, -4 }, { 2304, 10, -4 }, { -2484, 10, -4 }, { 17192, 10, -4 }, { 3719, 10, -4 }, { 284, 10, -3 }, { 29146, 10, -4 } }, z { { -28, 10, -4 }, { -5848, 10, -4 }, { 12541, 10, -4 }, { 1646, 10, -4 }, { -4544, 10, -4 }, { -4403, 10, -4 }, { 2034, 10, -4 }, { 2307, 10, -4 }, { -4153, 10, -4 }, { -3499, 10, -4 }, { 1901, 10, -4 }, { 3639, 10, -4 }, { -4316, 10, -4 }, { -1931, 10, -4 }, { 1625, 10, -4 }, { 5421, 10, -4 }, { -4072, 10, -4 }, { -313, 10, -4 }, { 1993, 10, -4 }, { 438, 10, -4 }, { 12434, 10, -4 }, { -15249, 10, -4 }, { -3736, 10, -4 }, { -3569, 10, -4 }, { -15111, 10, -4 }, { 1233, 10, -4 }, { 12739, 10, -4 }, { 1344, 10, -4 }, { 13043, 10, -4 }, { -2918, 10, -4 }, { -14947, 10, -4 }, { -2521, 10, -4 }, { -14209, 10, -4 }, { 12701, 10, -4 }, { 616, 10, -4 }, { 2512, 10, -4 }, { 14377, 10, -4 }, { -15139, 10, -4 }, { -2875, 10, -4 }, { -1001, 10, -4 }, { -12624, 10, -4 }, { 12545, 10, -4 }, { -387, 10, -4 }, { 4686, 10, -4 }, { 1607, 10, -3 }, { -14999, 10, -4 }, { 541, 10, -4 }, { -1088, 10, -3 }, { 5097, 10, -4 }, { -2051, 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 "00AE065C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 42132, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25429, 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 { "11315181 36 17847064394425871419", "11638347 137 15791725291962277168", "14251764 18 18130793360386611881", "14251764 46 18411138027018433407", "14428016 248 17275109436156236697", "15510794 2 18410016533484903003", "155225 1 18130786794088647560", "16120349 18 18411417340740682796", "21150785 3 16917068858405208247", "21362267 2 18338784706939492389", "21362267 313 18189330170170408571", "22224240 67 17967250905675830091", "232437 2 18333733503159940403", "23521765 1 18341895182441695959", "23581129 1 18409449171882182815", "246663 6 9583519824060489559", "33684 2 18130787841638414463", "59682541 35 17821732741347929339", "67123 10 18413671314546031687", "8209 1 12103843454213627591" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38521, 10, -2 }, { 3982, 10, -2 }, { 119, 10, -2 }, { 78, 10, -2 }, { 4996, 10, -2 }, { 35, 10, -2 }, { -6, 10, -2 }, { 582, 10, -2 }, { -376, 10, -2 }, { -328, 10, -2 }, { -4, 10, -2 }, { -44, 10, -2 }, { 9, 10, -2 }, { 52, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 692497, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2487, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 47, 25, 13, 24, 20, 49, 14, 36, 39, 31, 6, 4, 37, 41, 7, 56, 17, 55, 10, 51, 26, 32, 50, 5, 48, 40, 18, 57, 22, 11, 12, 34, 15, 16, 43, 23, 46, 28, 21, 54, 35, 38, 27, 29, 3, 44, 8, 42, 2, 9, 45, 30, 53, 52, 33, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 -0.23", "17 0.29", "19 0.66", "2 -0.65", "3 -0.57", "50 0.5" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 14, 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 { "5", "1 1 hydrophobe", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 19 anion" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }