PC-Compound ::= { id { id cid 985 }, 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 { 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 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, 17 }, aid2 { 18, 50, 18, 4, 5, 19, 20, 6, 21, 22, 7, 23, 24, 8, 25, 26, 9, 27, 28, 10, 29, 30, 11, 31, 32, 12, 33, 34, 13, 35, 36, 14, 37, 38, 15, 39, 40, 16, 41, 42, 17, 43, 44, 18, 45, 46, 47, 48, 49 }, order { 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 } }, 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 { { -95605, 10, -4 }, { -85332, 10, -4 }, { 177, 10, -2 }, { 5235, 10, -4 }, { 30463, 10, -4 }, { -7911, 10, -4 }, { 42949, 10, -4 }, { -20721, 10, -4 }, { 5605, 10, -3 }, { -33539, 10, -4 }, { 6893, 10, -3 }, { -45986, 10, -4 }, { 81645, 10, -4 }, { -59165, 10, -4 }, { 94506, 10, -4 }, { -7173, 10, -3 }, { 107192, 10, -4 }, { -84681, 10, -4 }, { 17548, 10, -4 }, { 17587, 10, -4 }, { 536, 10, -3 }, { 5519, 10, -4 }, { 30499, 10, -4 }, { 30675, 10, -4 }, { -8365, 10, -4 }, { -7737, 10, -4 }, { 42759, 10, -4 }, { 42778, 10, -4 }, { -20493, 10, -4 }, { -20825, 10, -4 }, { 55908, 10, -4 }, { 56387, 10, -4 }, { -33611, 10, -4 }, { -33734, 10, -4 }, { 69379, 10, -4 }, { 68533, 10, -4 }, { -45713, 10, -4 }, { -45806, 10, -4 }, { 81435, 10, -4 }, { 81753, 10, -4 }, { -5946, 10, -3 }, { -59313, 10, -4 }, { 94539, 10, -4 }, { 9465, 10, -3 }, { -71671, 10, -4 }, { -71683, 10, -4 }, { 107586, 10, -4 }, { 116026, 10, -4 }, { 107686, 10, -4 }, { -103937, 10, -4 } }, y { { 6695, 10, -4 }, { -13534, 10, -4 }, { -4356, 10, -4 }, { 4509, 10, -4 }, { 4092, 10, -4 }, { -3346, 10, -4 }, { -4722, 10, -4 }, { 505, 10, -3 }, { 3187, 10, -4 }, { -3321, 10, -4 }, { -5009, 10, -4 }, { 5561, 10, -4 }, { 3517, 10, -4 }, { -2275, 10, -4 }, { -4776, 10, -4 }, { 6435, 10, -4 }, { 3603, 10, -4 }, { -131, 10, -3 }, { -11149, 10, -4 }, { -10564, 10, -4 }, { 10745, 10, -4 }, { 11356, 10, -4 }, { 11058, 10, -4 }, { 10123, 10, -4 }, { -9824, 10, -4 }, { -1003, 10, -3 }, { -11927, 10, -4 }, { -10564, 10, -4 }, { 11259, 10, -4 }, { 11921, 10, -4 }, { 10785, 10, -4 }, { 8661, 10, -4 }, { -9849, 10, -4 }, { -9811, 10, -4 }, { -12311, 10, -4 }, { -10741, 10, -4 }, { 12318, 10, -4 }, { 11888, 10, -4 }, { 10427, 10, -4 }, { 9681, 10, -4 }, { -9033, 10, -4 }, { -8708, 10, -4 }, { -10823, 10, -4 }, { -11782, 10, -4 }, { 12837, 10, -4 }, { 12834, 10, -4 }, { 10487, 10, -4 }, { -2843, 10, -4 }, { 9489, 10, -4 }, { 1519, 10, -4 } }, z { { -838, 10, -4 }, { 164, 10, -4 }, { 582, 10, -4 }, { 83, 10, -3 }, { 877, 10, -4 }, { 414, 10, -4 }, { 265, 10, -4 }, { -209, 10, -4 }, { 913, 10, -4 }, { -108, 10, -4 }, { -508, 10, -4 }, { 54, 10, -4 }, { -404, 10, -4 }, { -233, 10, -4 }, { -93, 10, -3 }, { -191, 10, -4 }, { -527, 10, -4 }, { -149, 10, -4 }, { 9189, 10, -4 }, { -8456, 10, -4 }, { 9855, 10, -4 }, { -7738, 10, -4 }, { -7593, 10, -4 }, { 10033, 10, -4 }, { 9261, 10, -4 }, { -829, 10, -3 }, { 8534, 10, -4 }, { -9018, 10, -4 }, { -9248, 10, -4 }, { 8344, 10, -4 }, { -7008, 10, -4 }, { 10419, 10, -4 }, { 8701, 10, -4 }, { -8944, 10, -4 }, { 7664, 10, -4 }, { -9851, 10, -4 }, { -8586, 10, -4 }, { 9014, 10, -4 }, { -8919, 10, -4 }, { 867, 10, -3 }, { 8411, 10, -4 }, { -9125, 10, -4 }, { -10077, 10, -4 }, { 7506, 10, -4 }, { 8703, 10, -4 }, { -9089, 10, -4 }, { -9027, 10, -4 }, { -94, 10, -3 }, { 8687, 10, -4 }, { -956, 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 "000003D900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 1548, 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 { 20355, 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 { "14123256 10 18410573980856483846", "14251764 18 17313099740048573361", "14251764 46 18410573985156732386", "14251920 1 18410855455833194499", "15510794 2 18410859854587223966", "16120349 18 17676772058995734188", "21362267 2 17895746418001704876", "21362267 20 18412261765603418667", "21362267 313 17968930869665210960", "22224240 67 17603585239933789043", "232437 2 18409729560654108706", "23521765 1 18341894090834051073", "23581129 1 18409449184756249284", "246663 6 17632860827834001225", "33684 2 18410855455838469248", "67123 10 18410573989451693188", "8209 1 18410575084663085409" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35869, 10, -2 }, { 4032, 10, -2 }, { 87, 10, -2 }, { 61, 10, -2 }, { 1319, 10, -2 }, { 7, 10, -2 }, { 0, 10, 0 }, { 29, 10, -2 }, { 133, 10, -2 }, { -63, 10, -2 }, { 0, 10, 0 }, { 1, 10, -1 }, { 0, 10, 0 }, { 6, 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 { 649356, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2295, 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, 7, 35, 17, 42, 14, 3, 43, 10, 34, 2, 11, 32, 41, 13, 6, 38, 12, 20, 29, 31, 44, 16, 9, 36, 30, 18, 4, 27, 37, 39, 21, 15, 22, 28, 23, 8, 5, 40, 25, 19, 26, 24, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "5", "1 -0.65", "16 0.06", "18 0.66", "2 -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 "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "4", "1 1 acceptor", "1 17 hydrophobe", "1 2 acceptor", "3 1 2 18 anion" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }