PC-Compound ::= { id { id cid 11157892 }, 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 }, element { cl, s, o, o, o, o, o, o, o, n, n, 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, 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, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 33, 33, 35, 36, 36, 36, 37, 37, 38, 38, 39, 41, 41, 42, 42 }, aid2 { 43, 39, 43, 22, 34, 37, 13, 35, 36, 40, 34, 38, 40, 40, 17, 18, 19, 14, 22, 54, 23, 24, 27, 30, 15, 16, 44, 17, 45, 46, 18, 47, 48, 49, 50, 51, 52, 20, 21, 53, 55, 56, 57, 58, 59, 60, 23, 25, 26, 28, 26, 61, 29, 30, 62, 63, 32, 64, 31, 65, 33, 32, 34, 66, 35, 67, 39, 37, 38, 68, 69, 70, 71, 72, 41, 42, 73, 43, 74 }, order { single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, 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, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single } }, stereo { tetrahedral { center 36, above 6, top 37, bottom 38, below 68, parity any, 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 }, conformers { { x { { 73316, 10, -4 }, { 50501, 10, -4 }, { 2245, 10, -3 }, { -54136, 10, -4 }, { 27958, 10, -4 }, { -69405, 10, -4 }, { -57677, 10, -4 }, { -85614, 10, -4 }, { -78714, 10, -4 }, { 33291, 10, -4 }, { 15903, 10, -4 }, { 1935, 10, -4 }, { 18284, 10, -4 }, { 26885, 10, -4 }, { 38988, 10, -4 }, { 22695, 10, -4 }, { 36807, 10, -4 }, { 21055, 10, -4 }, { 31752, 10, -4 }, { 23684, 10, -4 }, { 45522, 10, -4 }, { 14441, 10, -4 }, { 2588, 10, -4 }, { -10526, 10, -4 }, { -9605, 10, -4 }, { -1801, 10, -3 }, { 12788, 10, -4 }, { -15695, 10, -4 }, { -31305, 10, -4 }, { 21246, 10, -4 }, { -36609, 10, -4 }, { -28904, 10, -4 }, { 32571, 10, -4 }, { -50328, 10, -4 }, { 36407, 10, -4 }, { -69796, 10, -4 }, { -67486, 10, -4 }, { -83504, 10, -4 }, { 47365, 10, -4 }, { -7797, 10, -3 }, { 56509, 10, -4 }, { 66218, 10, -4 }, { 64124, 10, -4 }, { 29755, 10, -4 }, { 41341, 10, -4 }, { 47763, 10, -4 }, { 30331, 10, -4 }, { 13318, 10, -4 }, { 29031, 10, -4 }, { 46094, 10, -4 }, { 12294, 10, -4 }, { 18907, 10, -4 }, { 26595, 10, -4 }, { 9387, 10, -4 }, { 29294, 10, -4 }, { 14187, 10, -4 }, { 21053, 10, -4 }, { 51185, 10, -4 }, { 51534, 10, -4 }, { 44493, 10, -4 }, { -12341, 10, -4 }, { 18682, 10, -4 }, { 8419, 10, -4 }, { -9819, 10, -4 }, { -37205, 10, -4 }, { -33053, 10, -4 }, { 37189, 10, -4 }, { -61915, 10, -4 }, { -74439, 10, -4 }, { -68799, 10, -4 }, { -91352, 10, -4 }, { -83993, 10, -4 }, { 56408, 10, -4 }, { 74304, 10, -4 } }, y { { 26997, 10, -4 }, { 32421, 10, -4 }, { -3207, 10, -4 }, { 10783, 10, -4 }, { 3581, 10, -3 }, { -13145, 10, -4 }, { 31075, 10, -4 }, { -1647, 10, -3 }, { -3402, 10, -3 }, { -45835, 10, -4 }, { -20164, 10, -4 }, { 13706, 10, -4 }, { 3599, 10, -3 }, { -28939, 10, -4 }, { -26355, 10, -4 }, { -4363, 10, -3 }, { -31571, 10, -4 }, { -48266, 10, -4 }, { -50787, 10, -4 }, { -40875, 10, -4 }, { -53163, 10, -4 }, { -7557, 10, -4 }, { 46, 10, -4 }, { 17671, 10, -4 }, { -4963, 10, -4 }, { 6078, 10, -4 }, { 22691, 10, -4 }, { 305, 10, -2 }, { 7326, 10, -4 }, { 25611, 10, -4 }, { 20095, 10, -4 }, { 3149, 10, -3 }, { 18584, 10, -4 }, { 21466, 10, -4 }, { 25401, 10, -4 }, { -1604, 10, -4 }, { 10962, 10, -4 }, { -2443, 10, -4 }, { 22612, 10, -4 }, { -22292, 10, -4 }, { 12383, 10, -4 }, { 126, 10, -2 }, { 22988, 10, -4 }, { -26826, 10, -4 }, { -15652, 10, -4 }, { -31368, 10, -4 }, { -49839, 10, -4 }, { -45281, 10, -4 }, { -25223, 10, -4 }, { -29784, 10, -4 }, { -4337, 10, -3 }, { -59024, 10, -4 }, { -60477, 10, -4 }, { -2314, 10, -3 }, { -31869, 10, -4 }, { -37962, 10, -4 }, { -45653, 10, -4 }, { -4393, 10, -3 }, { -5982, 10, -3 }, { -57991, 10, -4 }, { -15417, 10, -4 }, { 18745, 10, -4 }, { 31961, 10, -4 }, { 39457, 10, -4 }, { -166, 10, -3 }, { 41397, 10, -4 }, { 9875, 10, -4 }, { -2816, 10, -4 }, { 1136, 10, -3 }, { 19847, 10, -4 }, { 1825, 10, -4 }, { 2167, 10, -4 }, { 499, 10, -3 }, { 5461, 10, -4 } }, z { { 4422, 10, -3 }, { 26006, 10, -4 }, { -33686, 10, -4 }, { 4865, 10, -4 }, { 591, 10, -3 }, { 9857, 10, -4 }, { -5409, 10, -4 }, { 25109, 10, -4 }, { 12015, 10, -4 }, { 163, 10, -4 }, { -19641, 10, -4 }, { -20553, 10, -4 }, { -4064, 10, -4 }, { -2302, 10, -3 }, { -14015, 10, -4 }, { -22101, 10, -4 }, { 223, 10, -4 }, { -7593, 10, -4 }, { 13841, 10, -4 }, { 22181, 10, -4 }, { 1996, 10, -3 }, { -25392, 10, -4 }, { -21187, 10, -4 }, { -16248, 10, -4 }, { -17246, 10, -4 }, { -14092, 10, -4 }, { -23917, 10, -4 }, { -14123, 10, -4 }, { -9596, 10, -4 }, { -11938, 10, -4 }, { -7427, 10, -4 }, { -966, 10, -3 }, { -7473, 10, -4 }, { -2783, 10, -4 }, { 3772, 10, -4 }, { 18173, 10, -4 }, { 10033, 10, -4 }, { 24205, 10, -4 }, { 12326, 10, -4 }, { 15361, 10, -4 }, { 11096, 10, -4 }, { 21522, 10, -4 }, { 30323, 10, -4 }, { -33393, 10, -4 }, { -13666, 10, -4 }, { -18311, 10, -4 }, { -2697, 10, -3 }, { -27545, 10, -4 }, { 4625, 10, -4 }, { 5747, 10, -4 }, { -3201, 10, -4 }, { -7794, 10, -4 }, { 13755, 10, -4 }, { -12445, 10, -4 }, { 24922, 10, -4 }, { 17599, 10, -4 }, { 31707, 10, -4 }, { 21531, 10, -4 }, { 13664, 10, -4 }, { 29746, 10, -4 }, { -16702, 10, -4 }, { -32192, 10, -4 }, { -27826, 10, -4 }, { -15808, 10, -4 }, { -8023, 10, -4 }, { -7928, 10, -4 }, { -11887, 10, -4 }, { 25706, 10, -4 }, { 1564, 10, -4 }, { 16311, 10, -4 }, { 17864, 10, -4 }, { 3411, 10, -3 }, { 3181, 10, -4 }, { 22463, 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 "00AA418400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 695863, 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 { 66065, 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 { "10581848 197 18335972139025620538", "11399510 152 18271243824921217073", "11607047 403 18261401095196199982", "11963148 33 18263095452064660359", "12047536 79 17987803991178073425", "12717326 69 18334577957985934539", "13383668 262 17895773836966413358", "14017579 89 18266447896934915031", "15475509 35 18189352211737025183", "17852330 53 18129962078536201193", "21796203 349 17841690947867428922", "22223350 30 18045789983383834725", "22889206 1 18127112110121636460", "23523788 1 17967803925949258168", "23569914 152 11459240490243054161", "24180151 40 17770182202265950526", "4144715 1 18193557753535538941", "50009960 94 17968651619355582139", "5104073 3 18200331918305629533", "6679774 75 18335421314186381644" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 82963, 10, -2 }, { 2115, 10, -2 }, { 783, 10, -2 }, { 391, 10, -2 }, { 4409, 10, -2 }, { 1065, 10, -2 }, { 156, 10, -2 }, { -173, 10, -2 }, { 2948, 10, -2 }, { -1197, 10, -2 }, { 222, 10, -2 }, { -352, 10, -2 }, { -17, 10, -2 }, { 756, 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 { 1783426, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 463, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 100, 87, 118, 85, 58, 12, 48, 117, 120, 30, 69, 102, 56, 104, 26, 35, 83, 57, 53, 94, 74, 81, 116, 34, 97, 36, 68, 98, 109, 63, 105, 73, 84, 40, 39, 91, 37, 90, 45, 67, 71, 46, 11, 89, 50, 111, 6, 86, 76, 75, 107, 115, 15, 47, 21, 80, 108, 103, 52, 88, 66, 95, 112, 65, 44, 32, 82, 38, 93, 10, 113, 33, 101, 31, 42, 64, 79, 54, 72, 19, 2, 29, 106, 25, 49, 60, 8, 14, 55, 110, 16, 121, 122, 70, 23, 61, 28, 20, 27, 41, 9, 77, 62, 51, 13, 43, 3, 24, 119, 96, 18, 78, 4, 5, 99, 17, 123, 59, 92, 22, 7, 114 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "46", "1 -0.12", "10 -0.81", "11 -0.73", "12 0.05", "13 -0.41", "14 0.3", "17 0.27", "18 0.27", "19 0.27", "2 -0.08", "22 0.71", "23 -0.24", "24 -0.15", "25 -0.15", "27 0.44", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.11", "31 0.09", "32 -0.15", "33 -0.15", "34 0.63", "35 0.14", "36 0.28", "37 0.28", "38 0.28", "39 0.04", "4 -0.43", "40 0.87", "41 -0.15", "42 -0.15", "43 0.16", "5 -0.02", "54 0.37", "6 -0.43", "61 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.57", "73 0.15", "74 0.15", "8 -0.43", "9 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 13, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "13", "1 10 cation", "1 11 donor", "1 12 cation", "1 13 acceptor", "1 3 acceptor", "1 7 acceptor", "3 19 20 21 hydrophobe", "5 12 23 24 25 26 rings", "5 2 39 41 42 43 rings", "5 5 13 30 33 35 rings", "5 6 8 36 38 40 rings", "6 10 14 15 16 17 18 rings", "6 24 26 28 29 31 32 rings" } } }, count { heavy-atom 43, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }