PC-Compounds ::= { { id { id cid 98792 }, 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 }, element { o, o, o, o, o, o, n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 22, 22, 23, 23, 23, 26, 26, 27, 27, 28, 29 }, aid2 { 25, 50, 24, 25, 32, 53, 30, 32, 17, 19, 40, 14, 24, 43, 18, 22, 44, 16, 21, 19, 31, 47, 30, 31, 31, 51, 52, 15, 25, 33, 20, 34, 35, 17, 18, 36, 37, 38, 39, 21, 32, 41, 42, 30, 26, 27, 24, 28, 29, 28, 45, 29, 46, 48, 49 }, order { single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 14, above 8, top 15, bottom 25, below 33, 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 }, conformers { { x { { -77723, 10, -4 }, { -42619, 10, -4 }, { -5744, 10, -3 }, { -74403, 10, -4 }, { 65299, 10, -4 }, { -8222, 10, -3 }, { 5484, 10, -3 }, { -46591, 10, -4 }, { 16495, 10, -4 }, { 47127, 10, -4 }, { 76154, 10, -4 }, { 81426, 10, -4 }, { 96796, 10, -4 }, { -60861, 10, -4 }, { -68777, 10, -4 }, { 38779, 10, -4 }, { 41566, 10, -4 }, { 25237, 10, -4 }, { 63533, 10, -4 }, { -67514, 10, -4 }, { 59452, 10, -4 }, { 2959, 10, -4 }, { -24151, 10, -4 }, { -38283, 10, -4 }, { -64842, 10, -4 }, { -2869, 10, -4 }, { -4768, 10, -4 }, { -16424, 10, -4 }, { -18322, 10, -4 }, { 68921, 10, -4 }, { 84632, 10, -4 }, { -75408, 10, -4 }, { -62746, 10, -4 }, { -79403, 10, -4 }, { -65623, 10, -4 }, { 40533, 10, -4 }, { 34166, 10, -4 }, { 26185, 10, -4 }, { 2182, 10, -3 }, { 58118, 10, -4 }, { -57008, 10, -4 }, { -71095, 10, -4 }, { -4275, 10, -3 }, { 20252, 10, -4 }, { 28, 10, -2 }, { -333, 10, -4 }, { 78909, 10, -4 }, { -20787, 10, -4 }, { -23892, 10, -4 }, { -80244, 10, -4 }, { 99054, 10, -4 }, { 103906, 10, -4 }, { -7965, 10, -3 } }, y { { 21411, 10, -4 }, { 14623, 10, -4 }, { 1805, 10, -3 }, { -35427, 10, -4 }, { 23321, 10, -4 }, { -25825, 10, -4 }, { -21807, 10, -4 }, { 9195, 10, -4 }, { -401, 10, -4 }, { 2982, 10, -4 }, { -12122, 10, -4 }, { 10478, 10, -4 }, { -4071, 10, -4 }, { 11467, 10, -4 }, { -1016, 10, -4 }, { -6964, 10, -4 }, { -20974, 10, -4 }, { -4544, 10, -4 }, { -1116, 10, -3 }, { -13094, 10, -4 }, { 72, 10, -3 }, { 2391, 10, -4 }, { 8008, 10, -4 }, { 10941, 10, -4 }, { 17085, 10, -4 }, { 1207, 10, -4 }, { 6384, 10, -4 }, { 4016, 10, -4 }, { 9193, 10, -4 }, { 12457, 10, -4 }, { -1336, 10, -4 }, { -25185, 10, -4 }, { 19376, 10, -4 }, { 1609, 10, -4 }, { -4075, 10, -4 }, { -28018, 10, -4 }, { -23494, 10, -4 }, { 3233, 10, -4 }, { -13822, 10, -4 }, { -30631, 10, -4 }, { -16112, 10, -4 }, { -10364, 10, -4 }, { 5403, 10, -4 }, { 707, 10, -4 }, { -1864, 10, -4 }, { 7414, 10, -4 }, { -21179, 10, -4 }, { 2994, 10, -4 }, { 1257, 10, -3 }, { 25195, 10, -4 }, { -1333, 10, -3 }, { 3106, 10, -4 }, { -43224, 10, -4 } }, z { { 14571, 10, -4 }, { -2096, 10, -3 }, { 24181, 10, -4 }, { 10612, 10, -4 }, { -5003, 10, -4 }, { -84, 10, -2 }, { 3235, 10, -4 }, { 1231, 10, -4 }, { -2981, 10, -4 }, { -6769, 10, -4 }, { 9191, 10, -4 }, { 5076, 10, -4 }, { 15341, 10, -4 }, { 984, 10, -4 }, { -3102, 10, -4 }, { -7362, 10, -4 }, { -2272, 10, -4 }, { -13532, 10, -4 }, { 3812, 10, -4 }, { 6271, 10, -4 }, { -1131, 10, -4 }, { -469, 10, -3 }, { -8114, 10, -4 }, { -9899, 10, -4 }, { 14478, 10, -4 }, { -17308, 10, -4 }, { 6216, 10, -4 }, { -19019, 10, -4 }, { 4503, 10, -4 }, { -541, 10, -4 }, { 9645, 10, -4 }, { 1738, 10, -4 }, { -6385, 10, -4 }, { -3949, 10, -4 }, { -13167, 10, -4 }, { -10584, 10, -4 }, { 5388, 10, -4 }, { -21196, 10, -4 }, { -18247, 10, -4 }, { 7009, 10, -4 }, { 7002, 10, -4 }, { 16259, 10, -4 }, { 9825, 10, -4 }, { 6382, 10, -4 }, { -26047, 10, -4 }, { 16087, 10, -4 }, { 12819, 10, -4 }, { -28922, 10, -4 }, { 13194, 10, -4 }, { 23263, 10, -4 }, { 18809, 10, -4 }, { 16236, 10, -4 }, { 78, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000181E800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 960241, 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 { 101813, 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 { "10 15 17275103903979766149", "10100884 174 18194678396851213519", "10625338 86 16272211885831869739", "11181472 205 9222967988292006966", "11315181 36 18201719540824135389", "11456790 92 17774995770669139858", "12498461 61 17749379357403089794", "13782708 43 17385448700098711477", "13914758 101 9151174251026716223", "14251764 18 17988921162935527101", "15183329 4 7925628925795884100", "15419008 91 13551755222290246015", "1577012 14 16558458708958597660", "1754908 1 18410571786545051034", "190975 80 18334293180189565604", "20105231 36 18335421220051249918", "21095123 145 18060138777434539095", "21130935 74 18340772546156669047", "221357 26 10952045655270833030", "23576562 1 10735000947023638369", "3383291 50 16226057677553468809", "3663271 9 18342460313937803787", "3711267 37 15841835568446677472", "4169191 19 13110966397115369773", "4339292 15 18338223960677996191", "4403749 210 17846499206694100039", "5937810 71 13254794650620265058", "59682541 35 18059851783688557858", "68570916 9 18336552710913079661", "9953998 17 18409733937816588033" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58846, 10, -2 }, { 3243, 10, -2 }, { 249, 10, -2 }, { 158, 10, -2 }, { 1652, 10, -2 }, { 171, 10, -2 }, { 3, 10, -2 }, { 714, 10, -2 }, { -141, 10, -1 }, { -52, 10, -1 }, { -66, 10, -2 }, { -162, 10, -2 }, { -54, 10, -2 }, { -123, 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 { 1254729, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3209, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 27, 45, 39, 34, 24, 9, 18, 12, 54, 28, 37, 42, 58, 21, 35, 47, 48, 57, 49, 50, 36, 55, 31, 23, 33, 10, 16, 38, 56, 51, 20, 59, 40, 25, 43, 14, 52, 26, 41, 46, 19, 22, 44, 11, 15, 17, 7, 13, 30, 3, 32, 8, 6, 53, 4, 29, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.65", "10 -0.62", "11 -0.55", "12 -0.66", "13 -0.85", "14 0.36", "16 0.33", "17 0.43", "18 0.43", "19 0.2", "2 -0.57", "20 0.06", "21 0.19", "22 0.1", "23 0.09", "24 0.54", "25 0.66", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.77", "31 0.55", "32 0.66", "4 -0.65", "40 0.4", "43 0.37", "44 0.4", "45 0.15", "46 0.15", "47 0.4", "48 0.15", "49 0.15", "5 -0.57", "50 0.5", "51 0.4", "52 0.4", "53 0.5", "6 -0.57", "7 -0.87", "8 -0.73", "9 -0.87" } }, { 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 { "20", "1 1 acceptor", "1 10 acceptor", "1 11 donor", "1 12 donor", "1 13 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "1 9 cation", "1 9 donor", "3 1 3 25 anion", "3 4 6 32 anion", "6 11 12 19 21 30 31 rings", "6 22 23 26 27 28 29 rings", "6 7 10 16 17 19 21 rings" } } }, count { heavy-atom 32, 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 117 } } }