PC-Compound ::= { id { id cid 53377430 }, 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 }, element { s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 24, 27, 15, 23, 7, 15, 30, 8, 11, 16, 23, 39, 8, 12, 13, 10, 12, 17, 13, 18, 14, 15, 28, 29, 16, 19, 20, 31, 32, 33, 34, 35, 36, 21, 37, 22, 38, 22, 40, 41, 24, 25, 26, 42, 27, 43, 44 }, order { single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, 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, 41, 42, 43, 44 }, conformers { { x { { 776, 10, -3 }, { -1399, 10, -4 }, { 42244, 10, -4 }, { -2076, 10, -3 }, { -6747, 10, -4 }, { 2095, 10, -3 }, { -27159, 10, -4 }, { -20008, 10, -4 }, { -46624, 10, -4 }, { -39603, 10, -4 }, { -793, 10, -4 }, { -40411, 10, -4 }, { -26352, 10, -4 }, { 13102, 10, -4 }, { -7637, 10, -4 }, { 23402, 10, -4 }, { -60808, 10, -4 }, { -46058, 10, -4 }, { 1579, 10, -3 }, { 36388, 10, -4 }, { 28777, 10, -4 }, { 39077, 10, -4 }, { 30175, 10, -4 }, { 24522, 10, -4 }, { 3099, 10, -3 }, { 22065, 10, -4 }, { 9118, 10, -4 }, { -45796, 10, -4 }, { -20856, 10, -4 }, { -2591, 10, -3 }, { -67173, 10, -4 }, { -61587, 10, -4 }, { -64852, 10, -4 }, { -39185, 10, -4 }, { -54718, 10, -4 }, { -49228, 10, -4 }, { 7863, 10, -4 }, { 4492, 10, -3 }, { 113, 10, -2 }, { 30867, 10, -4 }, { 49182, 10, -4 }, { 41609, 10, -4 }, { 24992, 10, -4 }, { 391, 10, -4 } }, y { { -28053, 10, -4 }, { 29129, 10, -4 }, { -12377, 10, -4 }, { 18167, 10, -4 }, { 7852, 10, -4 }, { -2641, 10, -4 }, { 9239, 10, -4 }, { 4096, 10, -4 }, { -3506, 10, -4 }, { -8738, 10, -4 }, { 16271, 10, -4 }, { 5513, 10, -4 }, { -4947, 10, -4 }, { 20317, 10, -4 }, { 21943, 10, -4 }, { 10942, 10, -4 }, { -7411, 10, -4 }, { -18399, 10, -4 }, { 33826, 10, -4 }, { 15075, 10, -4 }, { 37959, 10, -4 }, { 28584, 10, -4 }, { -13168, 10, -4 }, { -26588, 10, -4 }, { -38733, 10, -4 }, { -49382, 10, -4 }, { -44971, 10, -4 }, { 963, 10, -3 }, { -8996, 10, -4 }, { 21747, 10, -4 }, { -4614, 10, -4 }, { -18193, 10, -4 }, { -2412, 10, -4 }, { -21579, 10, -4 }, { -13821, 10, -4 }, { -27423, 10, -4 }, { 41247, 10, -4 }, { 8509, 10, -4 }, { -513, 10, -3 }, { 48475, 10, -4 }, { 31817, 10, -4 }, { -40005, 10, -4 }, { -59751, 10, -4 }, { -50873, 10, -4 } }, z { { 5288, 10, -4 }, { 20905, 10, -4 }, { -2906, 10, -4 }, { 1498, 10, -3 }, { -6998, 10, -4 }, { -811, 10, -4 }, { 6346, 10, -4 }, { -4468, 10, -4 }, { 61, 10, -4 }, { -10789, 10, -4 }, { 89, 10, -3 }, { 8679, 10, -4 }, { -13045, 10, -4 }, { -2246, 10, -4 }, { 13226, 10, -4 }, { -3011, 10, -4 }, { 263, 10, -3 }, { -20176, 10, -4 }, { -445, 10, -3 }, { -5982, 10, -4 }, { -7419, 10, -4 }, { -8185, 10, -4 }, { -878, 10, -4 }, { 211, 10, -3 }, { 2771, 10, -4 }, { 5924, 10, -4 }, { 7556, 10, -4 }, { 1718, 10, -3 }, { -21518, 10, -4 }, { 2297, 10, -3 }, { -5828, 10, -4 }, { 4369, 10, -4 }, { 11502, 10, -4 }, { -28094, 10, -4 }, { -25066, 10, -4 }, { -14849, 10, -4 }, { -3957, 10, -4 }, { -6837, 10, -4 }, { 1214, 10, -4 }, { -9153, 10, -4 }, { -10517, 10, -4 }, { 1084, 10, -4 }, { 6944, 10, -4 }, { 9971, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032E799600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 806049, 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 { 45703, 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 { "10090160 65 18338233885434741732", "1100329 8 18337952398227269766", "11014199 57 17833552297504066642", "11069576 57 18341315752219070055", "11135609 187 18335985371366256260", "11552529 35 17624405386402017506", "11578080 2 18129358463147839808", "11756154 67 17546735850287222287", "11991303 11 17534635004038714140", "12107183 9 17980491061984753873", "12553582 1 18048319946928336494", "12788726 201 17703526445079473193", "13004483 165 17688022011944954936", "13009979 54 17987239919789112730", "13533116 47 18413106182854790507", "13785724 45 17908999711965927191", "138480 1 18264208006917192006", "14659021 117 17395854272271261018", "14844126 61 16819951998865143098", "15403338 16 18412544280673014391", "16993438 75 17540539449297885186", "17138139 8 17698993312898233887", "19319366 153 18268989958932187407", "19930381 70 18335424517198353667", "20028762 73 18343018904911220966", "20511986 3 17989197188079020909", "20642791 105 17255959495428211740", "20645477 70 18187080689143560769", "20764821 26 18265612271912523146", "20775438 99 17396936264394601244", "20775530 9 18194391191511806571", "21133410 171 16669605981590576907", "21133410 52 18266717187495906770", "21421861 104 18199204926901541689", "235170 7 17677040339442151133", "23598288 3 17774432794371310829", "345986 75 18059573534406210825", "4409770 3 17472423626389186358", "463206 1 18270959154346022899", "4756261 7 9792582215065033845", "5309563 4 18192151490794963402", "5312544 6 18410858793202365663", "563151 97 18337685186505334940", "613672 6 17830710098411106254", "7097593 13 18053953848561318120", "9777508 108 17474390652464768824" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53282, 10, -2 }, { 942, 10, -2 }, { 614, 10, -2 }, { 132, 10, -2 }, { 113, 10, -1 }, { 594, 10, -2 }, { 6, 10, -2 }, { 118, 10, -2 }, { -236, 10, -2 }, { -889, 10, -2 }, { 123, 10, -2 }, { 122, 10, -2 }, { -42, 10, -2 }, { -237, 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 { 1166194, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2888, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 18, 14, 12, 19, 15, 5, 13, 9, 3, 11, 4, 10, 8, 20, 22, 6, 7, 17, 21, 2, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "38", "1 -0.08", "10 -0.14", "11 0.36", "12 -0.15", "13 -0.15", "14 0.09", "15 0.63", "16 0.12", "17 0.14", "18 0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.71", "24 -0.05", "25 -0.15", "26 -0.15", "27 -0.11", "28 0.15", "29 0.15", "3 -0.57", "30 0.37", "37 0.15", "38 0.15", "39 0.37", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.63", "6 -0.55", "7 0.12", "8 0.18", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 4, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 donor", "5 1 24 25 26 27 rings", "6 14 16 19 20 21 22 rings", "6 4 5 7 8 11 15 rings", "6 7 8 9 10 12 13 rings" } } }, count { heavy-atom 27, 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 71 } }