PC-Compounds ::= { { id { id cid 8072387 }, 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 }, element { s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 18, 20, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 14, 16, 17, 34, 17, 18, 21, 24, 19, 16, 18, 33, 19, 20, 37, 10, 11, 25, 26, 12, 27, 28, 13, 29, 30, 14, 15, 14, 31, 32, 16, 17, 19, 21, 35, 36, 22, 23, 38, 24, 39, 40 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 23188, 10, -4 }, { -749, 10, -4 }, { 18661, 10, -4 }, { -1707, 10, -4 }, { -54145, 10, -4 }, { -27407, 10, -4 }, { -738, 10, -4 }, { -26836, 10, -4 }, { 58094, 10, -4 }, { 44202, 10, -4 }, { 60969, 10, -4 }, { 33725, 10, -4 }, { 50841, 10, -4 }, { 3693, 10, -3 }, { 19593, 10, -4 }, { 12685, 10, -4 }, { 12927, 10, -4 }, { -6643, 10, -4 }, { -21619, 10, -4 }, { -41002, 10, -4 }, { -44965, 10, -4 }, { -41199, 10, -4 }, { -48539, 10, -4 }, { -56265, 10, -4 }, { 58728, 10, -4 }, { 65741, 10, -4 }, { 41825, 10, -4 }, { 44478, 10, -4 }, { 71103, 10, -4 }, { 60607, 10, -4 }, { 53195, 10, -4 }, { 5173, 10, -3 }, { -6898, 10, -4 }, { -4819, 10, -4 }, { -43002, 10, -4 }, { -46561, 10, -4 }, { -20519, 10, -4 }, { -34053, 10, -4 }, { -48231, 10, -4 }, { -63406, 10, -4 } }, y { { 18008, 10, -4 }, { -19561, 10, -4 }, { -31181, 10, -4 }, { 30931, 10, -4 }, { -2203, 10, -4 }, { 24275, 10, -4 }, { 7158, 10, -4 }, { 12326, 10, -4 }, { -10686, 10, -4 }, { -16158, 10, -4 }, { 2622, 10, -4 }, { -5471, 10, -4 }, { 13495, 10, -4 }, { 7972, 10, -4 }, { -7441, 10, -4 }, { 4484, 10, -4 }, { -20226, 10, -4 }, { 19781, 10, -4 }, { 19107, 10, -4 }, { 10201, 10, -4 }, { -2842, 10, -4 }, { -15875, 10, -4 }, { -2375, 10, -3 }, { -14967, 10, -4 }, { -9157, 10, -4 }, { -18076, 10, -4 }, { -24286, 10, -4 }, { -20372, 10, -4 }, { 6038, 10, -4 }, { 1026, 10, -4 }, { 17158, 10, -4 }, { 21962, 10, -4 }, { -929, 10, -4 }, { -28487, 10, -4 }, { 9998, 10, -4 }, { 18512, 10, -4 }, { 8464, 10, -4 }, { -19297, 10, -4 }, { -34482, 10, -4 }, { -16146, 10, -4 } }, z { { -46, 10, -3 }, { -658, 10, -4 }, { -12, 10, -3 }, { -965, 10, -4 }, { -4989, 10, -4 }, { -10806, 10, -4 }, { -871, 10, -4 }, { 9395, 10, -4 }, { -3239, 10, -4 }, { 393, 10, -4 }, { 3868, 10, -4 }, { -89, 10, -4 }, { -66, 10, -4 }, { -61, 10, -4 }, { -362, 10, -4 }, { -588, 10, -4 }, { -36, 10, -3 }, { -1106, 10, -4 }, { -1385, 10, -4 }, { 11227, 10, -4 }, { 5007, 10, -4 }, { 7283, 10, -4 }, { -1906, 10, -4 }, { -9143, 10, -4 }, { -1409, 10, -3 }, { -592, 10, -4 }, { -6548, 10, -4 }, { 10517, 10, -4 }, { 1476, 10, -4 }, { 14723, 10, -4 }, { -10135, 10, -4 }, { 6835, 10, -4 }, { -96, 10, -3 }, { -64, 10, -3 }, { 21985, 10, -4 }, { 6763, 10, -4 }, { 16356, 10, -4 }, { 14632, 10, -4 }, { -3108, 10, -4 }, { -17162, 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 "007B2CC300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 318574, 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 { 55945, 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 { "11488393 25 17344647945506931302", "11552529 35 18131351874050117313", "12596602 18 17418377995308511064", "13402501 40 18408604790234033283", "13631057 29 18272367598955559579", "13862211 1 18409446981960337434", "13911882 115 17988371390237227742", "1454969 45 18335704992154618052", "14787075 74 18409733971437776888", "15196674 1 18411421695773821128", "15352361 1 18410293636062833507", "15415430 10 18412265051779452753", "15880784 105 18202570570147749193", "17349148 13 17822301162557006964", "17857418 61 18408885135365040377", "17980427 23 17241060828617691436", "19591789 44 18411701002034627348", "20028762 73 18272088301406657134", "21197605 99 18270684293793164478", "21236236 1 18412827975519952139", "21673915 165 18412546513486159059", "23402539 116 17967254182661802881", "23559900 14 18340477976526182713", "2871803 45 18334290972576407779", "350125 39 18410574033045249740", "392239 28 18272658934760866856", "46194498 28 17387685253569657349", "474229 33 18410575102175387410", "5104073 3 18342452591713336808", "59755656 215 18409168809882575526", "6431902 208 18409731798427229963", "7495541 125 18060418036598651512", "9996256 80 18341613698864618150" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45845, 10, -2 }, { 142, 10, -1 }, { 313, 10, -2 }, { 81, 10, -2 }, { 178, 10, -2 }, { 2, 10, -2 }, { 3, 10, -2 }, { 507, 10, -2 }, { -15, 10, -2 }, { 107, 10, -2 }, { -3, 10, -1 }, { 74, 10, -2 }, { -1, 10, -1 }, { -2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 975745, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2558, 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, 32, 76, 38, 102, 72, 3, 113, 123, 117, 89, 52, 43, 18, 2, 66, 112, 75, 125, 84, 14, 79, 98, 61, 45, 122, 88, 26, 103, 71, 15, 27, 111, 82, 34, 119, 16, 87, 7, 59, 74, 86, 78, 17, 30, 100, 11, 124, 115, 25, 55, 70, 93, 92, 39, 9, 105, 60, 37, 114, 99, 65, 5, 94, 42, 95, 101, 41, 118, 58, 91, 63, 8, 67, 104, 81, 4, 77, 23, 19, 109, 12, 53, 121, 22, 6, 35, 36, 90, 64, 108, 10, 49, 96, 33, 80, 68, 62, 29, 24, 106, 20, 69, 107, 85, 50, 83, 40, 110, 116, 73, 54, 13, 28, 31, 44, 51, 56, 21, 120, 57, 48, 97, 46, 47 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.08", "10 0.18", "12 -0.18", "13 0.18", "14 -0.14", "15 -0.09", "16 0.1", "17 0.81", "18 0.63", "19 0.63", "2 -0.65", "20 0.48", "21 -0.04", "22 -0.15", "23 -0.15", "24 -0.01", "3 -0.57", "33 0.37", "34 0.5", "37 0.37", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.28", "6 -0.57", "7 -0.49", "8 -0.73" } }, { 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 { 78, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "3 2 3 17 anion", "5 1 12 14 15 16 rings", "5 5 21 22 23 24 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 24, 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 8 } } }