PC-Compounds ::= { { id { id cid 9895216 }, 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, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100 }, element { s, o, 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, 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, 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 }, charge { { aid 6, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 35, 35, 35, 36, 36, 36, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42 }, aid2 { 6, 7, 8, 42, 17, 72, 21, 75, 30, 81, 34, 34, 35, 82, 37, 38, 39, 40, 12, 16, 17, 25, 13, 20, 43, 14, 21, 44, 15, 18, 45, 19, 24, 28, 22, 26, 46, 18, 47, 48, 49, 23, 27, 50, 22, 51, 52, 23, 53, 54, 55, 56, 57, 29, 58, 59, 60, 61, 62, 31, 32, 63, 30, 64, 65, 66, 67, 68, 30, 69, 70, 71, 33, 73, 74, 76, 77, 78, 34, 79, 80, 36, 83, 84, 37, 85, 86, 87, 88, 41, 89, 90, 91, 92, 93, 94, 95, 96, 42, 97, 98, 99, 100 }, order { single, double, double, single, single, single, single, 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 16, bottom 17, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 13, bottom 20, below 43, parity any, type tetrahedral }, tetrahedral { center 13, above 12, top 14, bottom 21, below 44, parity any, type tetrahedral }, tetrahedral { center 14, above 13, top 15, bottom 18, below 45, parity any, type tetrahedral }, tetrahedral { center 15, above 14, top 24, bottom 19, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 11, top 26, bottom 22, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 18, bottom 11, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 15, top 23, bottom 27, below 50, parity any, type tetrahedral }, tetrahedral { center 21, above 3, top 13, bottom 23, below 53, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 16, top 32, bottom 31, below 63, parity counterclockwise, type tetrahedral }, tetrahedral { center 30, above 4, top 27, bottom 29, below 71, 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, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100 }, conformers { { x { { -25897, 10, -4 }, { 17663, 10, -4 }, { 33291, 10, -4 }, { 78951, 10, -4 }, { -48735, 10, -4 }, { -22016, 10, -4 }, { -23478, 10, -4 }, { -22225, 10, -4 }, { -53195, 10, -4 }, { -67214, 10, -4 }, { 13918, 10, -4 }, { 1827, 10, -3 }, { 333, 10, -2 }, { 41308, 10, -4 }, { 56897, 10, -4 }, { -1357, 10, -4 }, { 21357, 10, -4 }, { 36629, 10, -4 }, { 60082, 10, -4 }, { 8403, 10, -4 }, { 37376, 10, -4 }, { -4733, 10, -4 }, { 52519, 10, -4 }, { 6453, 10, -3 }, { 16822, 10, -4 }, { -10132, 10, -4 }, { 75169, 10, -4 }, { 6165, 10, -3 }, { 79582, 10, -4 }, { 82655, 10, -4 }, { -24005, 10, -4 }, { -1183, 10, -3 }, { -31293, 10, -4 }, { -45206, 10, -4 }, { -66927, 10, -4 }, { -71173, 10, -4 }, { -62835, 10, -4 }, { -63272, 10, -4 }, { -6075, 10, -3 }, { -82457, 10, -4 }, { -48122, 10, -4 }, { -43519, 10, -4 }, { 16166, 10, -4 }, { 35665, 10, -4 }, { 38821, 10, -4 }, { -3027, 10, -4 }, { 18793, 10, -4 }, { 41298, 10, -4 }, { 40152, 10, -4 }, { 56508, 10, -4 }, { 11748, 10, -4 }, { 711, 10, -3 }, { 32408, 10, -4 }, { -12219, 10, -4 }, { -8779, 10, -4 }, { 55768, 10, -4 }, { 55002, 10, -4 }, { 63263, 10, -4 }, { 60238, 10, -4 }, { 13305, 10, -4 }, { 27593, 10, -4 }, { 1322, 10, -3 }, { -5083, 10, -4 }, { 7941, 10, -3 }, { 76625, 10, -4 }, { 56157, 10, -4 }, { 60477, 10, -4 }, { 72231, 10, -4 }, { 83894, 10, -4 }, { 84383, 10, -4 }, { 93429, 10, -4 }, { 22262, 10, -4 }, { -30038, 10, -4 }, { -22809, 10, -4 }, { 35596, 10, -4 }, { -4166, 10, -4 }, { -13377, 10, -4 }, { -21007, 10, -4 }, { -32355, 10, -4 }, { -25574, 10, -4 }, { 84008, 10, -4 }, { -49753, 10, -4 }, { -68329, 10, -4 }, { -73127, 10, -4 }, { -70385, 10, -4 }, { -81762, 10, -4 }, { -52146, 10, -4 }, { -64444, 10, -4 }, { -67519, 10, -4 }, { -67881, 10, -4 }, { -65493, 10, -4 }, { -62455, 10, -4 }, { -50083, 10, -4 }, { -85288, 10, -4 }, { -855, 10, -2 }, { -87168, 10, -4 }, { -43862, 10, -4 }, { -43717, 10, -4 }, { -47111, 10, -4 }, { -47246, 10, -4 } }, y { { -40948, 10, -4 }, { 13887, 10, -4 }, { -23531, 10, -4 }, { -17835, 10, -4 }, { 37337, 10, -4 }, { -29088, 10, -4 }, { -53687, 10, -4 }, { -40673, 10, -4 }, { 27407, 10, -4 }, { -12591, 10, -4 }, { 16055, 10, -4 }, { 1439, 10, -4 }, { 21, 10, -4 }, { 554, 10, -3 }, { 4311, 10, -4 }, { 13728, 10, -4 }, { 21172, 10, -4 }, { 19798, 10, -4 }, { -1068, 10, -3 }, { -3399, 10, -4 }, { -14462, 10, -4 }, { 386, 10, -3 }, { -15887, 10, -4 }, { 821, 10, -3 }, { 25673, 10, -4 }, { 26161, 10, -4 }, { -1352, 10, -3 }, { 1365, 10, -3 }, { 5292, 10, -4 }, { -9154, 10, -4 }, { 23702, 10, -4 }, { 31256, 10, -4 }, { 36586, 10, -4 }, { 33948, 10, -4 }, { 23743, 10, -4 }, { 112, 10, -2 }, { -949, 10, -4 }, { -25767, 10, -4 }, { -12311, 10, -4 }, { -12547, 10, -4 }, { -27059, 10, -4 }, { -39888, 10, -4 }, { -4527, 10, -4 }, { 6097, 10, -4 }, { -952, 10, -4 }, { 845, 10, -3 }, { 31665, 10, -4 }, { 22398, 10, -4 }, { 27194, 10, -4 }, { -16557, 10, -4 }, { -773, 10, -4 }, { -14268, 10, -4 }, { -17583, 10, -4 }, { -3342, 10, -4 }, { 8168, 10, -4 }, { -10603, 10, -4 }, { -26476, 10, -4 }, { 18883, 10, -4 }, { 2791, 10, -4 }, { 21903, 10, -4 }, { 26865, 10, -4 }, { 35819, 10, -4 }, { 33889, 10, -4 }, { -8546, 10, -4 }, { -24301, 10, -4 }, { 12073, 10, -4 }, { 24189, 10, -4 }, { 12277, 10, -4 }, { 7492, 10, -4 }, { 12092, 10, -4 }, { -10388, 10, -4 }, { 17911, 10, -4 }, { 17448, 10, -4 }, { 17802, 10, -4 }, { -32514, 10, -4 }, { 2962, 10, -3 }, { 42118, 10, -4 }, { 27202, 10, -4 }, { 43207, 10, -4 }, { 42031, 10, -4 }, { -15128, 10, -4 }, { 26164, 10, -4 }, { 22376, 10, -4 }, { 32237, 10, -4 }, { 13264, 10, -4 }, { 9925, 10, -4 }, { 766, 10, -4 }, { -3263, 10, -4 }, { -33984, 10, -4 }, { -25843, 10, -4 }, { -44, 10, -2 }, { -21968, 10, -4 }, { -10094, 10, -4 }, { -22097, 10, -4 }, { -4571, 10, -4 }, { -11728, 10, -4 }, { -18555, 10, -4 }, { -26935, 10, -4 }, { -4033, 10, -3 }, { -48684, 10, -4 } }, z { { 852, 10, -3 }, { 1934, 10, -3 }, { -361, 10, -3 }, { 18965, 10, -4 }, { 23417, 10, -4 }, { 16137, 10, -4 }, { 15279, 10, -4 }, { -5629, 10, -4 }, { 2887, 10, -4 }, { -6299, 10, -4 }, { -488, 10, -3 }, { -7543, 10, -4 }, { -10408, 10, -4 }, { 1881, 10, -4 }, { -248, 10, -4 }, { -3361, 10, -4 }, { 7636, 10, -4 }, { 599, 10, -3 }, { -3253, 10, -4 }, { -18164, 10, -4 }, { -13849, 10, -4 }, { -14768, 10, -4 }, { -15571, 10, -4 }, { 12734, 10, -4 }, { -16723, 10, -4 }, { -3463, 10, -4 }, { -4346, 10, -4 }, { -11685, 10, -4 }, { 12131, 10, -4 }, { 8253, 10, -4 }, { 2812, 10, -4 }, { -17822, 10, -4 }, { 6644, 10, -4 }, { 12154, 10, -4 }, { 5491, 10, -4 }, { -2078, 10, -4 }, { 1784, 10, -4 }, { 523, 10, -4 }, { -20221, 10, -4 }, { -8122, 10, -4 }, { 1338, 10, -4 }, { 8124, 10, -4 }, { 1478, 10, -4 }, { -19209, 10, -4 }, { 1042, 10, -3 }, { 6138, 10, -4 }, { 9503, 10, -4 }, { 15562, 10, -4 }, { -1246, 10, -4 }, { 5337, 10, -4 }, { -28261, 10, -4 }, { -17859, 10, -4 }, { -23105, 10, -4 }, { -11241, 10, -4 }, { -23941, 10, -4 }, { -24603, 10, -4 }, { -1704, 10, -3 }, { 14893, 10, -4 }, { 21264, 10, -4 }, { -26352, 10, -4 }, { -18291, 10, -4 }, { -14781, 10, -4 }, { 2471, 10, -4 }, { -13136, 10, -4 }, { -5799, 10, -4 }, { -20996, 10, -4 }, { -8958, 10, -4 }, { -14074, 10, -4 }, { 21974, 10, -4 }, { 5005, 10, -4 }, { 6692, 10, -4 }, { 26903, 10, -4 }, { -3872, 10, -4 }, { 11998, 10, -4 }, { -6532, 10, -4 }, { -25248, 10, -4 }, { -17487, 10, -4 }, { -22292, 10, -4 }, { -2024, 10, -4 }, { 14246, 10, -4 }, { 26817, 10, -4 }, { -6588, 10, -4 }, { 16273, 10, -4 }, { 2419, 10, -4 }, { -12815, 10, -4 }, { 393, 10, -4 }, { 146, 10, -4 }, { 12384, 10, -4 }, { -5367, 10, -4 }, { 1047, 10, -3 }, { -26104, 10, -4 }, { -25075, 10, -4 }, { -19331, 10, -4 }, { -12684, 10, -4 }, { -14955, 10, -4 }, { 1722, 10, -4 }, { 6764, 10, -4 }, { -8672, 10, -4 }, { 18458, 10, -4 }, { 2771, 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 "0096FD3000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1509097, 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 { 91506, 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 { "10100884 174 18409728478301342515", "10391435 84 18342170047443041901", "11135609 12 18263358243284474980", "12128747 34 18273219685970327799", "12202916 173 18272932752665574087", "12218070 45 18409735041116917725", "12857493 111 18342738554599133656", "13347071 3 18340770429096358243", "13383665 225 18262820540034881068", "13383668 254 15337683112545300256", "13811026 1 18413951684887848823", "14279260 333 18411413991251891175", "14461889 52 18131067109049154404", "14659021 117 18412547600930809633", "14747282 305 17460302258360917834", "15064986 96 17059776595074123134", "15351339 4 18336537249801051315", "15781502 593 18342730776702933074", "15911013 46 18410291427853615914", "16112460 7 18335136449964087515", "17627616 140 18191302681726296907", "18608769 82 18131345293532959229", "19304152 47 11455900183082604229", "19611394 137 18202281433150466281", "21223535 225 18410287043130668959", "21781051 124 17703519822503653772", "3383291 50 18335424603973737307", "4073 2 18342460326596125136", "4625314 4 18410009901449133045", "6376802 137 17846508049863269433" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 81714, 10, -2 }, { 2426, 10, -2 }, { 567, 10, -2 }, { 176, 10, -2 }, { 639, 10, -2 }, { 365, 10, -2 }, { -1, 10, -2 }, { 736, 10, -2 }, { -387, 10, -2 }, { -1092, 10, -2 }, { -234, 10, -2 }, { 4, 10, -1 }, { -2, 10, -1 }, { -9, 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 { 1663557, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4794, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 18, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 112, 38, 97, 68, 39, 78, 102, 76, 60, 149, 37, 22, 8, 62, 96, 58, 31, 152, 44, 148, 47, 143, 123, 74, 106, 88, 161, 151, 115, 10, 82, 136, 5, 99, 55, 77, 9, 160, 156, 95, 80, 141, 81, 59, 86, 162, 119, 121, 14, 109, 51, 41, 126, 63, 131, 135, 12, 105, 98, 11, 107, 66, 46, 15, 110, 146, 16, 84, 73, 93, 145, 158, 120, 91, 114, 122, 26, 43, 6, 90, 45, 108, 34, 125, 155, 154, 67, 20, 150, 28, 100, 21, 94, 133, 140, 69, 124, 101, 113, 23, 36, 159, 64, 25, 40, 103, 75, 61, 56, 92, 139, 111, 142, 65, 24, 153, 104, 118, 138, 79, 52, 32, 1, 128, 57, 18, 48, 13, 33, 163, 3, 147, 87, 30, 134, 50, 132, 130, 144, 157, 27, 19, 85, 137, 129, 35, 83, 116, 117, 127, 89, 53, 42, 71, 70, 7, 29, 54, 49, 72, 4, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 1.34", "10 -1.01", "17 0.28", "2 -0.68", "21 0.28", "3 -0.68", "30 0.28", "33 0.06", "34 0.57", "35 0.3", "37 0.5", "38 0.5", "39 0.5", "4 -0.68", "40 0.5", "42 0.11", "5 -0.57", "6 -0.82", "7 -0.82", "72 0.4", "75 0.4", "8 -0.82", "81 0.4", "82 0.37", "9 -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 { 152, 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 { "18", "1 10 cation", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 32 hydrophobe", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "4 1 6 7 8 anion", "5 11 12 16 20 22 rings", "6 11 12 13 14 17 18 rings", "6 13 14 15 19 21 23 rings", "6 15 19 24 27 29 30 rings" } } }, count { heavy-atom 42, atom-chiral 11, atom-chiral-def 7, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }