PC-Compounds ::= { { id { id cid 51741195 }, 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 { 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, 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, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 10, 17, 29, 13, 25, 33, 7, 9, 13, 10, 14, 38, 8, 10, 34, 11, 12, 17, 35, 36, 15, 20, 19, 37, 21, 16, 39, 40, 18, 41, 22, 42, 43, 24, 19, 23, 44, 45, 46, 47, 25, 26, 27, 48, 49, 51, 52, 53, 28, 50, 30, 31, 54, 55, 56, 57, 29, 58, 59, 32, 60, 32, 61, 62, 63, 64, 65 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 10, bottom 8, below 34, parity counterclockwise, 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 { { -9894, 10, -4 }, { 20325, 10, -4 }, { -10713, 10, -4 }, { -34737, 10, -4 }, { -426, 10, -4 }, { -16665, 10, -4 }, { -797, 10, -4 }, { 13053, 10, -4 }, { 10746, 10, -4 }, { -957, 10, -3 }, { 20518, 10, -4 }, { 18351, 10, -4 }, { -10276, 10, -4 }, { -25324, 10, -4 }, { 33279, 10, -4 }, { -17985, 10, -4 }, { 22779, 10, -4 }, { 38577, 10, -4 }, { 31112, 10, -4 }, { 15064, 10, -4 }, { -21027, 10, -4 }, { -11971, 10, -4 }, { 52229, 10, -4 }, { 36312, 10, -4 }, { -3284, 10, -3 }, { -19289, 10, -4 }, { -5244, 10, -4 }, { 42576, 10, -4 }, { 32423, 10, -4 }, { -42917, 10, -4 }, { -29367, 10, -4 }, { -41182, 10, -4 }, { -47121, 10, -4 }, { -5597, 10, -4 }, { 12951, 10, -4 }, { 7557, 10, -4 }, { 13019, 10, -4 }, { -15627, 10, -4 }, { -29776, 10, -4 }, { -33416, 10, -4 }, { 39134, 10, -4 }, { -10005, 10, -4 }, { -25023, 10, -4 }, { 35148, 10, -4 }, { 9864, 10, -4 }, { 8144, 10, -4 }, { 23069, 10, -4 }, { -1983, 10, -3 }, { -4567, 10, -4 }, { 41084, 10, -4 }, { 53191, 10, -4 }, { 54407, 10, -4 }, { 59734, 10, -4 }, { -10195, 10, -4 }, { -12412, 10, -4 }, { -1018, 10, -4 }, { 2881, 10, -4 }, { 53164, 10, -4 }, { 32158, 10, -4 }, { -52352, 10, -4 }, { -28025, 10, -4 }, { -49023, 10, -4 }, { -4829, 10, -3 }, { -55612, 10, -4 }, { -46882, 10, -4 } }, y { { 1132, 10, -3 }, { -27589, 10, -4 }, { -32171, 10, -4 }, { -8547, 10, -4 }, { -11428, 10, -4 }, { 19258, 10, -4 }, { 942, 10, -4 }, { 6471, 10, -4 }, { -13081, 10, -4 }, { 108, 10, -2 }, { 2509, 10, -4 }, { 15676, 10, -4 }, { -21378, 10, -4 }, { 29736, 10, -4 }, { 775, 10, -3 }, { 42984, 10, -4 }, { -19106, 10, -4 }, { 16954, 10, -4 }, { 20918, 10, -4 }, { -7344, 10, -4 }, { -18827, 10, -4 }, { 48188, 10, -4 }, { 22542, 10, -4 }, { -17877, 10, -4 }, { -12511, 10, -4 }, { -2283, 10, -3 }, { 61684, 10, -4 }, { -26135, 10, -4 }, { -31822, 10, -4 }, { -10198, 10, -4 }, { -20518, 10, -4 }, { -14201, 10, -4 }, { -2171, 10, -4 }, { -558, 10, -4 }, { -3915, 10, -4 }, { -20292, 10, -4 }, { 19054, 10, -4 }, { 18196, 10, -4 }, { 26706, 10, -4 }, { 30781, 10, -4 }, { 4674, 10, -4 }, { 418, 10, -2 }, { 50388, 10, -4 }, { 28053, 10, -4 }, { -15666, 10, -4 }, { -2312, 10, -4 }, { -11749, 10, -4 }, { 4916, 10, -3 }, { 41098, 10, -4 }, { -11783, 10, -4 }, { 32516, 10, -4 }, { 23556, 10, -4 }, { 15977, 10, -4 }, { -27877, 10, -4 }, { 69167, 10, -4 }, { 65226, 10, -4 }, { 60985, 10, -4 }, { -27728, 10, -4 }, { -38702, 10, -4 }, { -5358, 10, -4 }, { -23659, 10, -4 }, { -12411, 10, -4 }, { 7247, 10, -4 }, { -8933, 10, -4 }, { 368, 10, -4 } }, z { { 20683, 10, -4 }, { 523, 10, -4 }, { 12439, 10, -4 }, { 13613, 10, -4 }, { 8189, 10, -4 }, { -83, 10, -4 }, { 781, 10, -4 }, { -1649, 10, -4 }, { 17513, 10, -4 }, { 8403, 10, -4 }, { -12747, 10, -4 }, { 7394, 10, -4 }, { 6545, 10, -4 }, { 4569, 10, -4 }, { -14801, 10, -4 }, { 6358, 10, -4 }, { 10852, 10, -4 }, { -5758, 10, -4 }, { 534, 10, -3 }, { -22556, 10, -4 }, { -3174, 10, -4 }, { -6718, 10, -4 }, { -7937, 10, -4 }, { 12988, 10, -4 }, { 711, 10, -4 }, { -16422, 10, -4 }, { -475, 10, -3 }, { 335, 10, -3 }, { -3987, 10, -4 }, { -8652, 10, -4 }, { -25786, 10, -4 }, { -21901, 10, -4 }, { 1667, 10, -3 }, { -8924, 10, -4 }, { 23019, 10, -4 }, { 25154, 10, -4 }, { 16211, 10, -4 }, { -10131, 10, -4 }, { 14108, 10, -4 }, { -2735, 10, -4 }, { -23433, 10, -4 }, { 13795, 10, -4 }, { 10346, 10, -4 }, { 12475, 10, -4 }, { -17841, 10, -4 }, { -29394, 10, -4 }, { -28608, 10, -4 }, { -14297, 10, -4 }, { -10594, 10, -4 }, { 20527, 10, -4 }, { -3514, 10, -4 }, { -18624, 10, -4 }, { -3423, 10, -4 }, { -19559, 10, -4 }, { -122, 10, -3 }, { -14205, 10, -4 }, { 2553, 10, -4 }, { 1917, 10, -4 }, { -12309, 10, -4 }, { -638, 10, -3 }, { -36095, 10, -4 }, { -292, 10, -2 }, { 11202, 10, -4 }, { 15207, 10, -4 }, { 2732, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0315820B00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 906981, 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 { 45672, 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 18338246955679749569", "10675989 125 18336528448690102261", "10930396 42 17479416452092839152", "1100329 8 18048321037923597138", "11578080 2 17676759882335812102", "12422481 6 17911265840022276875", "12553582 1 18266455584672348737", "12788726 201 18343022190033525449", "13140716 1 18191033304665033689", "133893 2 17748828493191817186", "13911987 19 17827933032897811612", "20600515 1 17908719658370313652", "21421861 104 18341061752285086834", "23419403 2 17039155326992948866", "23559900 14 18120380006752311068", "266924 87 18409447024867922828", "350125 39 18263375689183220313", "4066623 53 18054755508929703205", "5895379 119 18199185075436092606", "7164475 11 18340475690806430876" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64569, 10, -2 }, { 813, 10, -2 }, { 608, 10, -2 }, { 197, 10, -2 }, { 125, 10, -2 }, { 1019, 10, -2 }, { -59, 10, -2 }, { -244, 10, -2 }, { -127, 10, -2 }, { -68, 10, -2 }, { -47, 10, -2 }, { -111, 10, -2 }, { -101, 10, -2 }, { -195, 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 { 1374092, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3601, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 66, 117, 76, 79, 99, 33, 53, 61, 70, 58, 85, 21, 97, 129, 47, 134, 16, 86, 118, 89, 108, 6, 67, 60, 3, 38, 93, 45, 138, 96, 101, 17, 130, 140, 116, 42, 54, 74, 44, 1, 31, 133, 15, 28, 29, 77, 120, 124, 55, 22, 40, 12, 131, 111, 104, 88, 57, 19, 112, 65, 100, 4, 137, 52, 110, 102, 25, 98, 71, 90, 37, 132, 91, 51, 73, 135, 56, 39, 8, 143, 63, 7, 103, 115, 142, 94, 13, 82, 43, 84, 83, 109, 48, 68, 114, 11, 141, 80, 107, 18, 126, 2, 72, 75, 95, 32, 92, 26, 144, 41, 127, 81, 105, 30, 46, 64, 136, 123, 62, 78, 20, 10, 35, 50, 87, 122, 113, 125, 139, 14, 23, 34, 128, 49, 121, 59, 106, 119, 36, 24, 27, 69, 9 } } } } }, 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 -0.57", "10 0.57", "11 -0.14", "12 -0.15", "13 0.54", "14 0.3", "15 -0.15", "17 -0.04", "18 -0.14", "19 -0.15", "2 -0.28", "20 0.14", "21 0.09", "23 0.14", "24 -0.15", "25 0.08", "26 -0.15", "28 -0.15", "29 -0.01", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.28", "37 0.15", "38 0.37", "4 -0.36", "41 0.15", "44 0.15", "5 -0.66", "50 0.15", "54 0.15", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "7 0.5", "8 -0.14", "9 0.48" } }, { 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 { 12, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 27 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 2 17 24 28 29 rings", "6 21 25 26 30 31 32 rings", "6 8 11 12 15 18 19 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }