PC-Compounds ::= { { id { id cid 65717 }, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, element { o, o, o, o, o, o, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 34, 34, 34 }, aid2 { 11, 13, 14, 21, 16, 19, 16, 22, 20, 29, 21, 22, 24, 33, 29, 33, 12, 13, 14, 15, 16, 35, 36, 37, 17, 38, 17, 18, 39, 40, 19, 20, 41, 42, 43, 23, 25, 24, 44, 45, 27, 28, 26, 46, 47, 30, 31, 48, 49, 50, 51, 52, 53, 54, 32, 55, 56, 57, 58, 59, 60, 61, 62, 63, 34, 64, 65, 66 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 13, bottom 12, below 14, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 16, bottom 15, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 17, bottom 11, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 4, bottom 12, below 39, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -16612, 10, -4 }, { 16801, 10, -4 }, { -27889, 10, -4 }, { -35401, 10, -4 }, { 16457, 10, -4 }, { 28996, 10, -4 }, { -51477, 10, -4 }, { 41987, 10, -4 }, { 27595, 10, -4 }, { 33871, 10, -4 }, { -695, 10, -3 }, { -11557, 10, -4 }, { -12068, 10, -4 }, { 6269, 10, -4 }, { -1835, 10, -4 }, { -25693, 10, -4 }, { 8167, 10, -4 }, { -4987, 10, -4 }, { -17498, 10, -4 }, { 5589, 10, -4 }, { 27672, 10, -4 }, { -48005, 10, -4 }, { 38175, 10, -4 }, { 48586, 10, -4 }, { -56953, 10, -4 }, { -71781, 10, -4 }, { 55831, 10, -4 }, { 58789, 10, -4 }, { 26906, 10, -4 }, { -73988, 10, -4 }, { -80207, 10, -4 }, { 37614, 10, -4 }, { 34973, 10, -4 }, { 28624, 10, -4 }, { -10178, 10, -4 }, { -18976, 10, -4 }, { -554, 10, -3 }, { 5591, 10, -4 }, { -27066, 10, -4 }, { 1615, 10, -3 }, { -20811, 10, -4 }, { 9059, 10, -4 }, { 1575, 10, -4 }, { 43165, 10, -4 }, { 33053, 10, -4 }, { -55576, 10, -4 }, { -53592, 10, -4 }, { -75149, 10, -4 }, { 49132, 10, -4 }, { 63777, 10, -4 }, { 60373, 10, -4 }, { 54401, 10, -4 }, { 64382, 10, -4 }, { 65998, 10, -4 }, { -84645, 10, -4 }, { -68821, 10, -4 }, { -70422, 10, -4 }, { -90844, 10, -4 }, { -78973, 10, -4 }, { -77335, 10, -4 }, { 41627, 10, -4 }, { 45723, 10, -4 }, { 33537, 10, -4 }, { 21824, 10, -4 }, { 22863, 10, -4 }, { 36359, 10, -4 } }, y { { 2028, 10, -3 }, { 17187, 10, -4 }, { -18426, 10, -4 }, { 3636, 10, -4 }, { -32233, 10, -4 }, { 19116, 10, -4 }, { -4416, 10, -4 }, { 6886, 10, -4 }, { -5042, 10, -3 }, { 22496, 10, -4 }, { 12967, 10, -4 }, { -18, 10, -3 }, { 26438, 10, -4 }, { 10826, 10, -4 }, { -10124, 10, -4 }, { -4959, 10, -4 }, { -4111, 10, -4 }, { -24069, 10, -4 }, { -27215, 10, -4 }, { -34397, 10, -4 }, { 20854, 10, -4 }, { 2883, 10, -4 }, { 27263, 10, -4 }, { 17237, 10, -4 }, { 12824, 10, -4 }, { 8796, 10, -4 }, { 10691, 10, -4 }, { 23762, 10, -4 }, { -41027, 10, -4 }, { -471, 10, -3 }, { 19538, 10, -4 }, { -37528, 10, -4 }, { 1099, 10, -3 }, { -855, 10, -4 }, { 123, 10, -4 }, { 26852, 10, -4 }, { 35023, 10, -4 }, { 1439, 10, -3 }, { -4929, 10, -4 }, { -9156, 10, -4 }, { -3732, 10, -3 }, { -33869, 10, -4 }, { -4447, 10, -3 }, { 34904, 10, -4 }, { 33055, 10, -4 }, { 22538, 10, -4 }, { 1375, 10, -3 }, { 7931, 10, -4 }, { 4301, 10, -4 }, { 4053, 10, -4 }, { 18122, 10, -4 }, { 30662, 10, -4 }, { 16219, 10, -4 }, { 29697, 10, -4 }, { -7245, 10, -4 }, { -12825, 10, -4 }, { -4523, 10, -4 }, { 1695, 10, -3 }, { 2922, 10, -3 }, { 20724, 10, -4 }, { -27617, 10, -4 }, { -44835, 10, -4 }, { -37806, 10, -4 }, { -5807, 10, -4 }, { 2499, 10, -4 }, { -778, 10, -3 } }, z { { -1317, 10, -3 }, { -5361, 10, -4 }, { 1708, 10, -4 }, { 2958, 10, -4 }, { 2441, 10, -4 }, { -24863, 10, -4 }, { -11487, 10, -4 }, { 8496, 10, -4 }, { -6442, 10, -4 }, { 23467, 10, -4 }, { -5505, 10, -4 }, { 345, 10, -4 }, { -1044, 10, -4 }, { -12464, 10, -4 }, { -5635, 10, -4 }, { -2995, 10, -4 }, { -12255, 10, -4 }, { -4044, 10, -4 }, { -276, 10, -4 }, { -6381, 10, -4 }, { -12816, 10, -4 }, { -2304, 10, -4 }, { -4022, 10, -4 }, { 1178, 10, -4 }, { 4789, 10, -4 }, { 4621, 10, -4 }, { -10628, 10, -4 }, { 1052, 10, -3 }, { 1369, 10, -4 }, { 1148, 10, -3 }, { 11523, 10, -4 }, { 11253, 10, -4 }, { 19456, 10, -4 }, { 26089, 10, -4 }, { 1124, 10, -3 }, { 7275, 10, -4 }, { -1948, 10, -4 }, { -22821, 10, -4 }, { -13914, 10, -4 }, { -17511, 10, -4 }, { 1715, 10, -4 }, { -16779, 10, -4 }, { -4699, 10, -4 }, { -10145, 10, -4 }, { 3707, 10, -4 }, { -96, 10, -4 }, { 15192, 10, -4 }, { -5786, 10, -4 }, { -1648, 10, -3 }, { -7012, 10, -4 }, { -17263, 10, -4 }, { 17772, 10, -4 }, { 16177, 10, -4 }, { 477, 10, -3 }, { 11652, 10, -4 }, { 6275, 10, -4 }, { 21837, 10, -4 }, { 1119, 10, -3 }, { 6555, 10, -4 }, { 22026, 10, -4 }, { 899, 10, -3 }, { 10565, 10, -4 }, { 2139, 10, -3 }, { 19114, 10, -4 }, { 34759, 10, -4 }, { 29499, 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 "000100B500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 688177, 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 { 50839, 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 { "10006869 2 18059010563099895321", "10165383 225 18412544323696403568", "10674148 151 18334299812484708012", "11135926 11 18410571804162607807", "11719270 70 18408606972562631789", "12156800 1 15215028205063049242", "12422481 6 17968924332535088661", "12522641 24 18131069286170357849", "12788726 201 17399517217901915830", "13140716 1 18122911086387319781", "13533116 47 18343018844269559971", "13540713 4 17970620789062230013", "14739800 52 17846212233642552209", "14790565 3 18192714668291773044", "14840074 17 17967808387898357372", "15064986 96 18119507878987344440", "15297060 5 18341890857340843448", "15420108 30 18272082842439985479", "15927050 60 18339647836256662511", "20554085 129 18131069350900997721", "21033648 29 18057878241963465456", "22956985 138 18117276943750866326", "23559900 14 18264200314377434190", "249999 5 18411704248861611263", "3411729 13 18409732850351358587", "5265222 85 18118417365232242356", "5385378 56 18410859845611595903", "9896288 288 17831297573154841234" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64101, 10, -2 }, { 1554, 10, -2 }, { 497, 10, -2 }, { 171, 10, -2 }, { 2871, 10, -2 }, { 696, 10, -2 }, { 59, 10, -2 }, { -1009, 10, -2 }, { 625, 10, -2 }, { -677, 10, -2 }, { -17, 10, -2 }, { -19, 10, -1 }, { -84, 10, -2 }, { -62, 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 { 1333828, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3637, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 51, 49, 30, 39, 27, 64, 48, 62, 31, 57, 46, 20, 16, 45, 61, 47, 28, 15, 42, 14, 63, 65, 55, 26, 52, 53, 8, 67, 34, 6, 22, 18, 12, 11, 40, 56, 35, 17, 33, 9, 38, 68, 19, 37, 21, 5, 36, 44, 7, 43, 10, 66, 32, 41, 50, 13, 58, 4, 24, 25, 59, 2, 54, 23, 3, 60, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.3", "10 -0.57", "11 -0.04", "12 0.23", "13 -0.05", "14 0.51", "15 -0.14", "16 0.56", "17 -0.29", "18 -0.14", "19 -0.07", "2 -0.43", "20 0.42", "21 0.66", "22 0.66", "23 0.06", "24 0.28", "25 0.06", "29 0.66", "3 -0.36", "32 0.06", "33 0.66", "34 0.06", "36 0.1", "37 0.1", "4 -0.43", "40 0.15", "41 0.15", "5 -0.43", "6 -0.57", "7 -0.57", "8 -0.43", "9 -0.57" } }, { 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 { 14, 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 1 acceptor", "1 10 acceptor", "1 3 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 acceptor", "3 24 27 28 hydrophobe", "3 26 30 31 hydrophobe", "5 11 12 14 15 17 rings", "6 3 12 15 16 18 19 rings" } } }, count { heavy-atom 34, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }