PC-Compounds ::= { { id { id cid 54657219 }, 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 }, element { cl, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 29, 11, 14, 15, 21, 17, 20, 28, 10, 17, 18, 20, 26, 52, 24, 28, 56, 11, 12, 36, 15, 37, 13, 38, 39, 14, 40, 41, 16, 42, 43, 44, 20, 45, 46, 19, 47, 48, 49, 21, 22, 23, 24, 50, 25, 51, 25, 53, 27, 54, 55, 29, 30, 31, 32, 33, 57, 35, 58, 59, 34, 60, 34, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, double, double, 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, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 12, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 15, bottom 10, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 13, bottom 16, below 42, 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 }, conformers { { x { { 10491, 10, -4 }, { 30232, 10, -4 }, { -746, 10, -4 }, { -16546, 10, -4 }, { 43417, 10, -4 }, { -51132, 10, -4 }, { 4775, 10, -4 }, { 39251, 10, -4 }, { -44436, 10, -4 }, { 13244, 10, -4 }, { 20366, 10, -4 }, { 23196, 10, -4 }, { 33139, 10, -4 }, { 40004, 10, -4 }, { 10944, 10, -4 }, { 50196, 10, -4 }, { -9167, 10, -4 }, { 1123, 10, -3 }, { -15618, 10, -4 }, { 44011, 10, -4 }, { -11315, 10, -4 }, { -26726, 10, -4 }, { -18149, 10, -4 }, { -33388, 10, -4 }, { -29127, 10, -4 }, { 32882, 10, -4 }, { 19005, 10, -4 }, { -52437, 10, -4 }, { 8318, 10, -4 }, { 16937, 10, -4 }, { -635, 10, -2 }, { -4437, 10, -4 }, { 4181, 10, -4 }, { -6506, 10, -4 }, { -72588, 10, -4 }, { 673, 10, -3 }, { 25327, 10, -4 }, { 28956, 10, -4 }, { 17732, 10, -4 }, { 40479, 10, -4 }, { 27592, 10, -4 }, { 45088, 10, -4 }, { 16333, 10, -4 }, { 8625, 10, -4 }, { 58203, 10, -4 }, { 54924, 10, -4 }, { 13265, 10, -4 }, { 4752, 10, -4 }, { 20523, 10, -4 }, { -30161, 10, -4 }, { -15006, 10, -4 }, { 40311, 10, -4 }, { -3387, 10, -3 }, { 32782, 10, -4 }, { 39278, 10, -4 }, { -46937, 10, -4 }, { 25149, 10, -4 }, { -58873, 10, -4 }, { -69424, 10, -4 }, { -12871, 10, -4 }, { 2567, 10, -4 }, { -16447, 10, -4 }, { -66943, 10, -4 }, { -80397, 10, -4 }, { -77431, 10, -4 } }, y { { -17417, 10, -4 }, { 7668, 10, -4 }, { 17471, 10, -4 }, { 4468, 10, -3 }, { -14124, 10, -4 }, { -17912, 10, -4 }, { 35214, 10, -4 }, { -19894, 10, -4 }, { 2567, 10, -4 }, { 23375, 10, -4 }, { 17498, 10, -4 }, { 26695, 10, -4 }, { 15418, 10, -4 }, { 12149, 10, -4 }, { 10022, 10, -4 }, { 98, 10, -3 }, { 34825, 10, -4 }, { 48267, 10, -4 }, { 21801, 10, -4 }, { -1167, 10, -3 }, { 1354, 10, -3 }, { 18223, 10, -4 }, { 1697, 10, -4 }, { 626, 10, -3 }, { -1969, 10, -4 }, { -32617, 10, -4 }, { -33182, 10, -4 }, { -8903, 10, -4 }, { -26598, 10, -4 }, { -40525, 10, -4 }, { -905, 10, -3 }, { -27357, 10, -4 }, { -41285, 10, -4 }, { -347, 10, -2 }, { -21146, 10, -4 }, { 15543, 10, -4 }, { 25558, 10, -4 }, { 35719, 10, -4 }, { 28824, 10, -4 }, { 18392, 10, -4 }, { 6838, 10, -4 }, { 20975, 10, -4 }, { 81, 10, -2 }, { 26, 10, -4 }, { 4113, 10, -4 }, { -1326, 10, -4 }, { 52155, 10, -4 }, { 55391, 10, -4 }, { 47303, 10, -4 }, { 24718, 10, -4 }, { -4653, 10, -4 }, { -17012, 10, -4 }, { -11288, 10, -4 }, { -34932, 10, -4 }, { -40216, 10, -4 }, { 9086, 10, -4 }, { -45702, 10, -4 }, { -8938, 10, -4 }, { 106, 10, -4 }, { -22445, 10, -4 }, { -47005, 10, -4 }, { -35326, 10, -4 }, { -30449, 10, -4 }, { -20852, 10, -4 }, { -21429, 10, -4 } }, z { { 18183, 10, -4 }, { -5783, 10, -4 }, { -22229, 10, -4 }, { -1701, 10, -4 }, { 22946, 10, -4 }, { -806, 10, -4 }, { -171, 10, -4 }, { 823, 10, -4 }, { 8664, 10, -4 }, { 3189, 10, -4 }, { -9279, 10, -4 }, { 14498, 10, -4 }, { 16749, 10, -4 }, { 355, 10, -3 }, { -18876, 10, -4 }, { 531, 10, -3 }, { -1665, 10, -4 }, { -1373, 10, -4 }, { -4009, 10, -4 }, { 10929, 10, -4 }, { -14422, 10, -4 }, { 3668, 10, -4 }, { -17253, 10, -4 }, { 98, 10, -3 }, { -9465, 10, -4 }, { 3346, 10, -4 }, { -2354, 10, -4 }, { 7416, 10, -4 }, { 3729, 10, -4 }, { -14031, 10, -4 }, { 1786, 10, -3 }, { -1865, 10, -4 }, { -19626, 10, -4 }, { -13543, 10, -4 }, { 16613, 10, -4 }, { 7267, 10, -4 }, { -14824, 10, -4 }, { 12147, 10, -4 }, { 23765, 10, -4 }, { 24321, 10, -4 }, { 20652, 10, -4 }, { -53, 10, -3 }, { -28242, 10, -4 }, { -14928, 10, -4 }, { 12112, 10, -4 }, { -4318, 10, -4 }, { 8644, 10, -4 }, { -6565, 10, -4 }, { -7044, 10, -4 }, { 11687, 10, -4 }, { -25489, 10, -4 }, { -8862, 10, -4 }, { -122, 10, -2 }, { 14056, 10, -4 }, { -1301, 10, -4 }, { 16071, 10, -4 }, { -18918, 10, -4 }, { 27793, 10, -4 }, { 16771, 10, -4 }, { 2896, 10, -4 }, { -28717, 10, -4 }, { -17874, 10, -4 }, { 1784, 10, -3 }, { 24273, 10, -4 }, { 6796, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034200C300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 106093, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55823, 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 { "10675989 125 16754359039177117303", "12156800 1 14712051173207529790", "12422481 6 18335698381962767411", "13122387 1 18268411465935291774", "131258 38 17315627658788561154", "13383661 66 17629506115501791342", "1361 2 18338517576809509547", "15328829 1 17417514905357768327", "15927050 60 17691131851735405844", "19301679 30 18334307461657620553", "19319366 153 17823982436490677628", "1979834 28 18341339941728029619", "19930381 70 18412258419790635586", "20028762 73 18056765544960358823", "20764821 26 18051110778185829092", "21585482 310 17023764423900377355", "21792938 131 18195275271890677791", "21792965 2 17255677496508384402", "392239 28 18271237313581412383", "42626532 9 17475811848580324995", "445580 102 18267297625869231350", "463206 1 18261959669010665043", "5309563 4 18409448068307553553", "6287921 2 18200028430566518335", "86090 222 17894638088499406707" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67786, 10, -2 }, { 1055, 10, -2 }, { 642, 10, -2 }, { 192, 10, -2 }, { 1647, 10, -2 }, { 6, 10, -1 }, { 3, 10, -2 }, { -567, 10, -2 }, { -81, 10, -1 }, { -273, 10, -2 }, { 173, 10, -2 }, { 1, 10, -1 }, { -73, 10, -2 }, { 104, 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 { 1436002, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3749, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 130, 21, 26, 127, 141, 48, 145, 133, 51, 126, 96, 75, 129, 113, 135, 98, 124, 4, 84, 125, 72, 122, 20, 147, 50, 61, 57, 119, 87, 121, 118, 111, 7, 123, 132, 58, 68, 65, 45, 27, 38, 80, 114, 137, 150, 108, 146, 107, 29, 62, 47, 88, 128, 142, 19, 70, 13, 116, 54, 92, 77, 144, 30, 35, 63, 83, 79, 81, 76, 71, 105, 23, 60, 69, 99, 49, 103, 139, 94, 11, 16, 101, 97, 82, 149, 28, 112, 95, 37, 140, 34, 91, 43, 40, 52, 89, 12, 42, 131, 25, 106, 117, 64, 59, 110, 24, 115, 93, 102, 55, 10, 100, 67, 2, 39, 32, 90, 74, 44, 104, 109, 78, 33, 136, 134, 148, 22, 56, 14, 15, 120, 138, 36, 18, 46, 53, 143, 8, 86, 31, 6, 17, 41, 73, 66, 85, 3, 9, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.18", "10 0.3", "11 0.28", "14 0.28", "15 0.28", "16 0.06", "17 0.54", "18 0.3", "19 0.09", "2 -0.56", "20 0.57", "21 0.08", "22 -0.15", "23 -0.15", "24 0.12", "25 -0.15", "26 0.44", "27 -0.14", "28 0.57", "29 0.18", "3 -0.36", "30 -0.15", "31 0.06", "32 -0.15", "33 -0.15", "34 -0.15", "4 -0.57", "5 -0.57", "50 0.15", "51 0.15", "52 0.37", "53 0.15", "56 0.37", "57 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "7 -0.66", "8 -0.73", "9 -0.55" } }, { 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 { 94, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 35 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 donor", "6 19 21 22 23 24 25 rings", "6 2 10 11 12 13 14 rings", "6 27 29 30 32 33 34 rings" } } }, count { heavy-atom 35, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }