PC-Compounds ::= { { id { id cid 49795470 }, 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, 54, 55 }, element { s, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 16, 18, 13, 14, 10, 39, 11, 40, 12, 41, 15, 42, 23, 16, 17, 23, 24, 26, 11, 12, 32, 13, 33, 14, 34, 15, 35, 16, 36, 37, 38, 18, 19, 20, 21, 43, 22, 44, 22, 23, 45, 25, 46, 47, 27, 28, 48, 49, 50, 29, 51, 30, 52, 31, 53, 31, 54, 55 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 11, bottom 12, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 13, bottom 10, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 14, bottom 10, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 11, bottom 15, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 16, bottom 12, below 36, parity counterclockwise, 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, 54, 55 }, conformers { { x { { -23447, 10, -4 }, { -39272, 10, -4 }, { -57095, 10, -4 }, { -45208, 10, -4 }, { -43854, 10, -4 }, { -5244, 10, -3 }, { 3847, 10, -3 }, { -14534, 10, -4 }, { 41433, 10, -4 }, { -55313, 10, -4 }, { -55126, 10, -4 }, { -42304, 10, -4 }, { -51868, 10, -4 }, { -3913, 10, -3 }, { -50928, 10, -4 }, { -25468, 10, -4 }, { -3506, 10, -4 }, { -6393, 10, -4 }, { 9973, 10, -4 }, { 3706, 10, -4 }, { 20076, 10, -4 }, { 1696, 10, -3 }, { 33955, 10, -4 }, { 55462, 10, -4 }, { 56964, 10, -4 }, { 35696, 10, -4 }, { 57834, 10, -4 }, { 57489, 10, -4 }, { 5923, 10, -3 }, { 58885, 10, -4 }, { 59753, 10, -4 }, { -63828, 10, -4 }, { -64739, 10, -4 }, { -34156, 10, -4 }, { -59562, 10, -4 }, { -46593, 10, -4 }, { -41248, 10, -4 }, { -58967, 10, -4 }, { -65349, 10, -4 }, { -36449, 10, -4 }, { -51107, 10, -4 }, { -5185, 10, -3 }, { 12404, 10, -4 }, { 1348, 10, -4 }, { 24853, 10, -4 }, { 6014, 10, -3 }, { 60749, 10, -4 }, { 41862, 10, -4 }, { 25463, 10, -4 }, { 35744, 10, -4 }, { 57473, 10, -4 }, { 56874, 10, -4 }, { 59915, 10, -4 }, { 59304, 10, -4 }, { 60842, 10, -4 } }, y { { -27681, 10, -4 }, { 4718, 10, -4 }, { 1467, 10, -3 }, { 28262, 10, -4 }, { -10823, 10, -4 }, { 13875, 10, -4 }, { -16594, 10, -4 }, { -457, 10, -3 }, { -9909, 10, -4 }, { 814, 10, -3 }, { 18406, 10, -4 }, { 59, 10, -4 }, { 11464, 10, -4 }, { -5575, 10, -4 }, { 21166, 10, -4 }, { -11279, 10, -4 }, { -12868, 10, -4 }, { -25981, 10, -4 }, { -9242, 10, -4 }, { -35562, 10, -4 }, { -1873, 10, -3 }, { -31713, 10, -4 }, { -1497, 10, -3 }, { -6059, 10, -4 }, { 8224, 10, -4 }, { -8166, 10, -4 }, { 18382, 10, -4 }, { 11334, 10, -4 }, { 31653, 10, -4 }, { 24605, 10, -4 }, { 34763, 10, -4 }, { 1339, 10, -4 }, { 23628, 10, -4 }, { 6312, 10, -4 }, { 3945, 10, -4 }, { -13146, 10, -4 }, { 26275, 10, -4 }, { 28582, 10, -4 }, { 19786, 10, -4 }, { 24273, 10, -4 }, { -16444, 10, -4 }, { 20257, 10, -4 }, { 91, 10, -3 }, { -45716, 10, -4 }, { -39066, 10, -4 }, { -12631, 10, -4 }, { -7891, 10, -4 }, { -13596, 10, -4 }, { -11799, 10, -4 }, { 2478, 10, -4 }, { 16095, 10, -4 }, { 3536, 10, -4 }, { 39562, 10, -4 }, { 27028, 10, -4 }, { 45094, 10, -4 } }, z { { -4765, 10, -4 }, { -985, 10, -3 }, { 26273, 10, -4 }, { 5355, 10, -4 }, { 23184, 10, -4 }, { -34612, 10, -4 }, { 14935, 10, -4 }, { 2426, 10, -4 }, { -7267, 10, -4 }, { 1373, 10, -3 }, { 2405, 10, -4 }, { 14076, 10, -4 }, { -10851, 10, -4 }, { 108, 10, -4 }, { -22564, 10, -4 }, { -353, 10, -4 }, { 1016, 10, -4 }, { -2885, 10, -4 }, { 314, 10, -3 }, { -473, 10, -3 }, { 1321, 10, -4 }, { -2562, 10, -4 }, { 3522, 10, -4 }, { -5884, 10, -4 }, { -1506, 10, -4 }, { -20537, 10, -4 }, { -11026, 10, -4 }, { 12082, 10, -4 }, { -6959, 10, -4 }, { 16149, 10, -4 }, { 6629, 10, -4 }, { 12456, 10, -4 }, { 1888, 10, -4 }, { 17917, 10, -4 }, { -13072, 10, -4 }, { -2653, 10, -4 }, { -2282, 10, -3 }, { -22159, 10, -4 }, { 25757, 10, -4 }, { 3992, 10, -4 }, { 19966, 10, -4 }, { -41925, 10, -4 }, { 6173, 10, -4 }, { -7763, 10, -4 }, { -3969, 10, -4 }, { 1554, 10, -4 }, { -15316, 10, -4 }, { -27768, 10, -4 }, { -21463, 10, -4 }, { -23042, 10, -4 }, { -21643, 10, -4 }, { 1962, 10, -3 }, { -1437, 10, -3 }, { 26728, 10, -4 }, { 9796, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7D18E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 847847, 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 { 76218, 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 { "10319926 262 16443064950232377059", "10554248 39 17846217713978753742", "10556698 54 17203030911899339209", "10622 236 11239185294228436052", "10883706 89 17459447993659924592", "10904742 38 17750780083292101477", "10930396 42 17313109670688513577", "11070050 100 16877657981521736066", "11399510 152 17168434744534865705", "11796584 16 12391513040332393606", "12422481 6 17458338641850714220", "12975358 362 18262250957809240749", "13782708 43 11891324379287779760", "13885169 86 18412552023765702217", "13911852 28 8214149538399114234", "14211702 104 9367352535225773036", "14251764 75 18341900701026090354", "14790565 3 18341899584413844496", "14950920 106 15068629317791614559", "15183329 4 18343865545543596920", "15274700 21 18055081123190687763", "16708801 149 18199180702943712368", "16989378 47 11023830630269596904", "1768 210 18272357703108420717", "18393751 57 18334300834417905955", "20058555 10 18410575093274762112", "20398071 356 9439406843223589380", "20691028 202 18271814488514251329", "20715895 44 18342737438734889122", "21033648 29 17749669585295808549", "21599406 157 14189579662858584264", "23559900 14 17988651783647577446", "23569914 2 17462523386985123356", "249057 3 18272094873418691966", "25122255 55 9655578504292750169", "2748736 6 18341323461869806560", "2838139 119 18271524200084904510", "3459 39 18338225068330905184", "3472631 163 18272092708063876942", "3610482 184 16917077633461205153", "376196 1 18411704292371064222", "4258327 124 18341608223050094583", "437795 96 18040705961734015821", "50009960 94 10302990665640589164", "5104073 3 18040436568331224259", "5364581 5 17749964382860534329", "550186 72 18339363097256851907", "6034566 193 18272373074981339839", "6058803 2 18268406062904571230", "6697151 62 17539954092738048091", "6898599 12 17987516086118083310", "7918774 8 9583520927761635348" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59664, 10, -2 }, { 1905, 10, -2 }, { 422, 10, -2 }, { 205, 10, -2 }, { 587, 10, -2 }, { 5, 10, -2 }, { 61, 10, -2 }, { -2049, 10, -2 }, { -89, 10, -2 }, { 268, 10, -2 }, { 28, 10, -2 }, { -31, 10, -1 }, { -129, 10, -2 }, { 141, 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 { 1276792, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 332, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 112, 124, 57, 129, 64, 115, 32, 7, 119, 39, 55, 24, 101, 59, 79, 127, 29, 60, 73, 74, 78, 111, 140, 134, 44, 144, 102, 34, 21, 82, 67, 126, 28, 72, 142, 16, 81, 45, 100, 91, 41, 80, 58, 62, 69, 53, 2, 46, 121, 61, 141, 37, 145, 128, 89, 94, 87, 95, 48, 56, 138, 98, 86, 18, 14, 106, 88, 125, 36, 77, 5, 35, 120, 103, 8, 33, 113, 136, 132, 137, 75, 4, 20, 19, 108, 25, 40, 15, 114, 92, 93, 76, 17, 99, 85, 71, 63, 109, 139, 116, 131, 31, 54, 49, 135, 13, 122, 50, 10, 130, 90, 133, 68, 84, 66, 110, 123, 23, 43, 117, 26, 6, 52, 9, 12, 107, 104, 118, 96, 143, 11, 51, 97, 105, 22, 70, 3, 38, 27, 42, 30, 65, 83, 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 { "43", "1 -0.08", "10 0.28", "11 0.28", "12 0.28", "13 0.28", "14 0.46", "15 0.28", "16 0.2", "17 0.23", "18 0.04", "19 -0.15", "2 -0.56", "20 -0.15", "21 0.09", "22 -0.15", "23 0.54", "24 0.44", "25 -0.14", "26 0.3", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.15", "39 0.4", "4 -0.68", "40 0.4", "41 0.4", "42 0.4", "43 0.15", "44 0.15", "45 0.15", "5 -0.68", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.68", "7 -0.57", "8 -0.57", "9 -0.66" } }, { 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 { 72, 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 { "15", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "5 1 8 16 17 18 rings", "6 17 18 19 20 21 22 rings", "6 2 10 11 12 13 14 rings", "6 25 27 28 29 30 31 rings" } } }, count { heavy-atom 31, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }