PC-Compounds ::= { { id { id cid 9950486 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 23, 23, 24, 24, 25, 26 }, aid2 { 15, 22, 17, 49, 22, 25, 52, 6, 8, 9, 10, 7, 27, 28, 11, 29, 30, 13, 14, 31, 32, 33, 34, 35, 36, 12, 37, 38, 18, 39, 40, 15, 41, 17, 42, 16, 17, 19, 21, 43, 44, 20, 23, 22, 24, 45, 46, 47, 25, 48, 26, 50, 26, 51 }, order { single, single, single, single, double, 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, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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, 51, 52 }, conformers { { x { { -15703, 10, -4 }, { -9381, 10, -4 }, { -34127, 10, -4 }, { -51518, 10, -4 }, { 24891, 10, -4 }, { 36125, 10, -4 }, { 38358, 10, -4 }, { 11118, 10, -4 }, { 28888, 10, -4 }, { 24401, 10, -4 }, { 50024, 10, -4 }, { 52147, 10, -4 }, { 3943, 10, -4 }, { 6657, 10, -4 }, { -8523, 10, -4 }, { -1379, 10, -3 }, { -5868, 10, -4 }, { 63832, 10, -4 }, { -26992, 10, -4 }, { -33962, 10, -4 }, { 65796, 10, -4 }, { -28216, 10, -4 }, { -33203, 10, -4 }, { -46608, 10, -4 }, { -45796, 10, -4 }, { -52494, 10, -4 }, { 34202, 10, -4 }, { 45586, 10, -4 }, { 40416, 10, -4 }, { 29241, 10, -4 }, { 2914, 10, -3 }, { 22047, 10, -4 }, { 38899, 10, -4 }, { 22745, 10, -4 }, { 16354, 10, -4 }, { 33823, 10, -4 }, { 59216, 10, -4 }, { 48204, 10, -4 }, { 54063, 10, -4 }, { 42986, 10, -4 }, { 7186, 10, -4 }, { 12562, 10, -4 }, { 62026, 10, -4 }, { 73048, 10, -4 }, { 74203, 10, -4 }, { 67927, 10, -4 }, { 56861, 10, -4 }, { -28665, 10, -4 }, { -2409, 10, -4 }, { -52018, 10, -4 }, { -62281, 10, -4 }, { -45534, 10, -4 } }, y { { -11105, 10, -4 }, { 3632, 10, -4 }, { -6536, 10, -4 }, { 23162, 10, -4 }, { -22434, 10, -4 }, { -12272, 10, -4 }, { -906, 10, -4 }, { -15578, 10, -4 }, { -296, 10, -2 }, { -33396, 10, -4 }, { 8304, 10, -4 }, { 19792, 10, -4 }, { -16395, 10, -4 }, { -895, 10, -3 }, { -10089, 10, -4 }, { -3126, 10, -4 }, { -2691, 10, -4 }, { 28683, 10, -4 }, { 3154, 10, -4 }, { 2009, 10, -4 }, { 40302, 10, -4 }, { -5424, 10, -4 }, { 10394, 10, -4 }, { 7871, 10, -4 }, { 1623, 10, -3 }, { 14968, 10, -4 }, { -7865, 10, -4 }, { -17761, 10, -4 }, { -5022, 10, -4 }, { 5117, 10, -4 }, { -22888, 10, -4 }, { -37848, 10, -4 }, { -33998, 10, -4 }, { -29246, 10, -4 }, { -40589, 10, -4 }, { -38989, 10, -4 }, { 235, 10, -3 }, { 12442, 10, -4 }, { 15723, 10, -4 }, { 25788, 10, -4 }, { -21585, 10, -4 }, { -8485, 10, -4 }, { 32628, 10, -4 }, { 22765, 10, -4 }, { 46519, 10, -4 }, { 36706, 10, -4 }, { 46613, 10, -4 }, { 11834, 10, -4 }, { 2665, 10, -4 }, { 7002, 10, -4 }, { 19474, 10, -4 }, { 23063, 10, -4 } }, z { { -19573, 10, -4 }, { 26584, 10, -4 }, { -32205, 10, -4 }, { 20977, 10, -4 }, { 5017, 10, -4 }, { 886, 10, -3 }, { -1241, 10, -4 }, { 4424, 10, -4 }, { -8107, 10, -4 }, { 15962, 10, -4 }, { 2528, 10, -4 }, { -7361, 10, -4 }, { -7158, 10, -4 }, { 15529, 10, -4 }, { -7466, 10, -4 }, { 3438, 10, -4 }, { 15028, 10, -4 }, { -3083, 10, -4 }, { 2085, 10, -4 }, { -10071, 10, -4 }, { -12691, 10, -4 }, { -21541, 10, -4 }, { 12437, 10, -4 }, { -11769, 10, -4 }, { 10747, 10, -4 }, { -1351, 10, -4 }, { 1872, 10, -3 }, { 9929, 10, -4 }, { -11175, 10, -4 }, { -21, 10, -2 }, { -16751, 10, -4 }, { -10456, 10, -4 }, { -7219, 10, -4 }, { 25965, 10, -4 }, { 14014, 10, -4 }, { 16359, 10, -4 }, { 3187, 10, -4 }, { 12525, 10, -4 }, { -17362, 10, -4 }, { -8006, 10, -4 }, { -16083, 10, -4 }, { 24626, 10, -4 }, { 6984, 10, -4 }, { -2647, 10, -4 }, { -9454, 10, -4 }, { -22809, 10, -4 }, { -13095, 10, -4 }, { 2214, 10, -3 }, { 33288, 10, -4 }, { -21157, 10, -4 }, { -2738, 10, -4 }, { 28642, 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 "0097D51600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 863503, 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 { 51198, 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 { "10074138 170 15937264454627466152", "10319926 262 14707477058880751704", "10369192 42 18116448118294674448", "10794284 68 17771924972105678263", "11112241 14 17894908538141957005", "11135609 201 18264211485977657456", "11273773 42 18342460390931146060", "11578080 2 18115323231725885714", "12236239 1 17987223448442437114", "12403259 415 16660925457215292990", "12633257 1 15502660463936899788", "12788726 201 17417821573753106128", "12839892 36 13479132354774044201", "13140716 1 14419861369568534291", "14114211 68 16629698232228275319", "14251764 75 18262806288970077092", "14790565 3 16413793666532467721", "15021287 119 18051408466326946538", "15131766 46 18409439310917379117", "15163728 17 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18116717507007146196", "57634706 229 18044956786199749776", "57724786 102 18268435637383388640", "6034566 193 18336833112306000804", "633830 44 18268990886703697371", "7970288 3 9943540591788275948" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51159, 10, -2 }, { 1374, 10, -2 }, { 362, 10, -2 }, { 223, 10, -2 }, { 1084, 10, -2 }, { 99, 10, -2 }, { -48, 10, -2 }, { 1754, 10, -2 }, { -159, 10, -2 }, { 808, 10, -2 }, { 4, 10, -2 }, { -308, 10, -2 }, { -14, 10, -2 }, { -291, 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 { 1094686, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2849, 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 "2012.02.08" }, value ivec { 1, 36, 38, 22, 5, 23, 8, 11, 20, 33, 40, 2, 24, 15, 42, 4, 21, 19, 39, 7, 12, 13, 16, 9, 34, 14, 29, 32, 37, 6, 30, 10, 25, 17, 18, 31, 35, 3, 28, 41, 27, 26 } } } } }, 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 -0.23", "13 -0.15", "14 -0.15", "15 0.08", "17 0.08", "2 -0.53", "20 0.09", "22 0.63", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "3 -0.57", "4 -0.53", "41 0.15", "42 0.15", "48 0.15", "49 0.45", "5 0.14", "50 0.15", "51 0.15", "52 0.45", "8 -0.14" } }, { 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 { 6, 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 { "10", "1 2 donor", "1 21 hydrophobe", "1 3 acceptor", "1 4 donor", "3 11 12 18 hydrophobe", "3 5 6 7 hydrophobe", "3 5 9 10 hydrophobe", "6 1 15 16 19 20 22 rings", "6 19 20 23 24 25 26 rings", "6 8 13 14 15 16 17 rings" } } }, count { heavy-atom 26, 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 20 } } }