PC-Compounds ::= { { id { id cid 59740675 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 13, 14, 7, 11, 14, 9, 13, 32, 20, 26, 7, 8, 10, 28, 29, 9, 12, 15, 13, 30, 18, 19, 16, 31, 20, 17, 33, 17, 34, 35, 21, 36, 22, 37, 24, 23, 38, 23, 39, 40, 25, 41, 27, 42, 27, 43, 44 }, order { double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, single } }, 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 }, conformers { { x { { -13874, 10, -4 }, { 34693, 10, -4 }, { 14118, 10, -4 }, { -29948, 10, -4 }, { 14011, 10, -4 }, { -9176, 10, -4 }, { 1806, 10, -4 }, { -23294, 10, -4 }, { -33383, 10, -4 }, { -6351, 10, -4 }, { 16912, 10, -4 }, { -27138, 10, -4 }, { -1695, 10, -3 }, { 23849, 10, -4 }, { -4691, 10, -3 }, { -40652, 10, -4 }, { -50519, 10, -4 }, { 24764, 10, -4 }, { 11709, 10, -4 }, { 20723, 10, -4 }, { 27413, 10, -4 }, { 14357, 10, -4 }, { 22209, 10, -4 }, { 24618, 10, -4 }, { 21418, 10, -4 }, { 11076, 10, -4 }, { 14518, 10, -4 }, { -246, 10, -4 }, { 2232, 10, -4 }, { 3644, 10, -4 }, { -1982, 10, -3 }, { -37476, 10, -4 }, { -54674, 10, -4 }, { -43459, 10, -4 }, { -61005, 10, -4 }, { 28481, 10, -4 }, { 5799, 10, -4 }, { 33397, 10, -4 }, { 10358, 10, -4 }, { 24252, 10, -4 }, { 29992, 10, -4 }, { 24292, 10, -4 }, { 5685, 10, -4 }, { 11916, 10, -4 } }, y { { 5492, 10, -4 }, { -2915, 10, -4 }, { 3555, 10, -4 }, { 3315, 10, -4 }, { -2523, 10, -3 }, { 635, 10, -4 }, { -809, 10, -4 }, { 95, 10, -4 }, { 1469, 10, -4 }, { 2416, 10, -4 }, { 17982, 10, -4 }, { -1728, 10, -4 }, { 3881, 10, -4 }, { -5559, 10, -4 }, { 104, 10, -3 }, { -216, 10, -3 }, { -778, 10, -4 }, { 23139, 10, -4 }, { 26507, 10, -4 }, { -19943, 10, -4 }, { 36822, 10, -4 }, { 4019, 10, -3 }, { 45347, 10, -4 }, { -2717, 10, -3 }, { -40694, 10, -4 }, { -38404, 10, -4 }, { -46494, 10, -4 }, { 4665, 10, -4 }, { -11283, 10, -4 }, { 2729, 10, -4 }, { -2955, 10, -4 }, { 4277, 10, -4 }, { 2109, 10, -4 }, { -3603, 10, -4 }, { -1124, 10, -4 }, { 17084, 10, -4 }, { 23071, 10, -4 }, { 40867, 10, -4 }, { 46829, 10, -4 }, { 56004, 10, -4 }, { -22525, 10, -4 }, { -46701, 10, -4 }, { -4244, 10, -3 }, { -57016, 10, -4 } }, z { { 34661, 10, -4 }, { 5656, 10, -4 }, { -4776, 10, -4 }, { 18365, 10, -4 }, { 9953, 10, -4 }, { -448, 10, -4 }, { -10581, 10, -4 }, { -4795, 10, -4 }, { 4865, 10, -4 }, { 12561, 10, -4 }, { -4172, 10, -4 }, { -1816, 10, -3 }, { 2287, 10, -3 }, { 48, 10, -3 }, { 1331, 10, -4 }, { -21718, 10, -4 }, { -11991, 10, -4 }, { 6139, 10, -4 }, { -13908, 10, -4 }, { -524, 10, -4 }, { 6715, 10, -4 }, { -13334, 10, -4 }, { -3022, 10, -4 }, { -11685, 10, -4 }, { -12122, 10, -4 }, { 9173, 10, -4 }, { -1534, 10, -4 }, { -19778, 10, -4 }, { -13692, 10, -4 }, { 16718, 10, -4 }, { -26093, 10, -4 }, { 25121, 10, -4 }, { 8862, 10, -4 }, { -32113, 10, -4 }, { -14792, 10, -4 }, { 14328, 10, -4 }, { -22313, 10, -4 }, { 14827, 10, -4 }, { -20943, 10, -4 }, { -2562, 10, -4 }, { -19883, 10, -4 }, { -20698, 10, -4 }, { 1768, 10, -3 }, { -1662, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "038F920300000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 104513, 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 { 40624, 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 { "10165383 225 17108250969528023604", "11582403 64 16811182684842212453", "11640471 11 17916035722789493709", "12160290 23 16890609935917057124", "12403259 327 16444448264788805424", "12553582 1 17977956686939164958", "12788726 201 17253993048281417559", "13009979 54 17416973820038864799", "13140716 1 18265046010628376558", "13681431 1 18262813856258860428", "13911987 19 17971503787093790294", "13965767 371 17197443048030670608", "15439362 3 18267302226249490212", "17138139 8 17051018176898829015", "17818456 19 17557990537704245465", "17980427 26 17836976378607696049", "1813 80 18055356834030811543", "19319366 153 17985250014392051607", "19765921 60 17986394614348740069", "20642791 105 17330817536712212144", "21304303 282 17406524366549885372", "2255824 54 18412260666190387526", "238 59 18334580186736026139", "25222932 49 16196169782425727583", "266924 78 18266763413668464737", "283562 15 18120664535534996390", "3380486 145 17979925908180171072", "35225 105 17403191785481965520", "394222 165 18272365429654385127", "4409770 3 16756920291289118054", "474 4 18340480191927200456", "495365 180 18261108638141373573", "57527295 17 17607238767113120919", "59025328 239 17909790337913741895", "59755656 520 17694248928788226412", "6677587 24 17180745001363337661", "70251023 43 17906457627802292982", "81228 2 17465666680760254964" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52897, 10, -2 }, { 686, 10, -2 }, { 589, 10, -2 }, { 21, 10, -1 }, { 939, 10, -2 }, { 272, 10, -2 }, { 121, 10, -2 }, { -225, 10, -2 }, { -164, 10, -2 }, { -95, 10, -1 }, { -134, 10, -2 }, { 178, 10, -2 }, { -36, 10, -2 }, { -7, 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 { 1170005, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2791, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 114, 4, 111, 115, 88, 54, 58, 103, 91, 124, 27, 107, 81, 48, 119, 118, 47, 19, 63, 121, 108, 77, 1, 128, 42, 109, 22, 71, 13, 89, 2, 45, 122, 31, 73, 97, 67, 120, 68, 35, 86, 56, 61, 51, 127, 36, 123, 92, 8, 66, 117, 12, 126, 84, 14, 87, 101, 11, 41, 28, 94, 50, 57, 102, 75, 96, 16, 55, 59, 64, 78, 60, 76, 80, 24, 43, 33, 99, 53, 10, 49, 23, 65, 106, 125, 100, 93, 90, 5, 26, 15, 79, 74, 95, 6, 85, 113, 104, 70, 46, 83, 21, 112, 9, 98, 37, 62, 7, 20, 116, 52, 69, 40, 30, 25, 17, 105, 29, 110, 34, 82, 39, 44, 18, 72, 38, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.57", "10 -0.14", "11 0.12", "12 -0.15", "13 0.62", "14 0.54", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.4", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.16", "27 -0.15", "3 -0.48", "30 0.15", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.62", "6 -0.17", "7 0.44", "8 0.03", "9 0.12" } }, { 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 { 5, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 5 acceptor", "6 11 18 19 21 22 23 rings", "6 4 6 8 9 10 13 rings", "6 5 20 24 25 26 27 rings", "6 8 9 12 15 16 17 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }