PC-Compound ::= { id { id cid 20885133 }, 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 }, element { s, 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, 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, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 23, 24, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 21, 24, 16, 25, 7, 9, 12, 15, 16, 48, 19, 25, 52, 8, 13, 30, 10, 31, 32, 11, 33, 34, 11, 35, 36, 37, 38, 14, 39, 40, 41, 42, 43, 15, 44, 45, 46, 47, 17, 18, 20, 19, 49, 21, 22, 50, 22, 51, 24, 25, 26, 27, 28, 53, 29, 54, 29, 55, 56 }, order { single, single, 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, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 13, below 30, 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 }, conformers { { x { { 38468, 10, -4 }, { -19652, 10, -4 }, { 47958, 10, -4 }, { -51502, 10, -4 }, { -2072, 10, -3 }, { 28742, 10, -4 }, { -53041, 10, -4 }, { -58082, 10, -4 }, { -642, 10, -2 }, { -71041, 10, -4 }, { -69403, 10, -4 }, { -46621, 10, -4 }, { -39916, 10, -4 }, { -43918, 10, -4 }, { -33571, 10, -4 }, { -14508, 10, -4 }, { -1455, 10, -4 }, { 7665, 10, -4 }, { 20417, 10, -4 }, { 195, 10, -3 }, { 23673, 10, -4 }, { 1439, 10, -3 }, { 51256, 10, -4 }, { 50463, 10, -4 }, { 4252, 10, -3 }, { 61151, 10, -4 }, { 59566, 10, -4 }, { 70101, 10, -4 }, { 69309, 10, -4 }, { -60424, 10, -4 }, { -59739, 10, -4 }, { -50437, 10, -4 }, { -71824, 10, -4 }, { -63123, 10, -4 }, { -79145, 10, -4 }, { -73869, 10, -4 }, { -62441, 10, -4 }, { -79022, 10, -4 }, { -53852, 10, -4 }, { -3727, 10, -3 }, { -31761, 10, -4 }, { -36884, 10, -4 }, { -41045, 10, -4 }, { -39918, 10, -4 }, { -52976, 10, -4 }, { -31864, 10, -4 }, { -37112, 10, -4 }, { -15827, 10, -4 }, { 4989, 10, -4 }, { -4938, 10, -4 }, { 1664, 10, -3 }, { 23808, 10, -4 }, { 61965, 10, -4 }, { 59182, 10, -4 }, { 77692, 10, -4 }, { 76282, 10, -4 } }, y { { 1937, 10, -4 }, { -5919, 10, -4 }, { -29182, 10, -4 }, { 2558, 10, -4 }, { 16953, 10, -4 }, { -17079, 10, -4 }, { -7261, 10, -4 }, { -20741, 10, -4 }, { 4504, 10, -4 }, { -19177, 10, -4 }, { -856, 10, -3 }, { 15549, 10, -4 }, { -9806, 10, -4 }, { 24813, 10, -4 }, { 19054, 10, -4 }, { 4442, 10, -4 }, { 4002, 10, -4 }, { -5985, 10, -4 }, { -6464, 10, -4 }, { 13505, 10, -4 }, { 2885, 10, -4 }, { 1288, 10, -3 }, { -6453, 10, -4 }, { 3018, 10, -4 }, { -18358, 10, -4 }, { -5211, 10, -4 }, { 13691, 10, -4 }, { 5476, 10, -4 }, { 1493, 10, -3 }, { -3535, 10, -4 }, { -27801, 10, -4 }, { -25196, 10, -4 }, { 8839, 10, -4 }, { 11175, 10, -4 }, { -16312, 10, -4 }, { -28737, 10, -4 }, { -12154, 10, -4 }, { -6818, 10, -4 }, { 2027, 10, -3 }, { 14541, 10, -4 }, { -12311, 10, -4 }, { -1168, 10, -4 }, { -18177, 10, -4 }, { 34198, 10, -4 }, { 27804, 10, -4 }, { 26261, 10, -4 }, { 9821, 10, -4 }, { 25283, 10, -4 }, { -13395, 10, -4 }, { 21252, 10, -4 }, { 20166, 10, -4 }, { -24945, 10, -4 }, { -12502, 10, -4 }, { 21192, 10, -4 }, { 6392, 10, -4 }, { 23253, 10, -4 } }, z { { -20658, 10, -4 }, { 12626, 10, -4 }, { 578, 10, -3 }, { -1535, 10, -4 }, { 8965, 10, -4 }, { 3336, 10, -4 }, { -12518, 10, -4 }, { -6976, 10, -4 }, { 5684, 10, -4 }, { 872, 10, -4 }, { 11636, 10, -4 }, { -6257, 10, -4 }, { -20066, 10, -4 }, { 5609, 10, -4 }, { 15235, 10, -4 }, { 8052, 10, -4 }, { 1657, 10, -4 }, { 5051, 10, -4 }, { -838, 10, -4 }, { -7884, 10, -4 }, { -10766, 10, -4 }, { -14149, 10, -4 }, { 2553, 10, -4 }, { -7677, 10, -4 }, { 3486, 10, -4 }, { 1244, 10, -3 }, { -7878, 10, -4 }, { 12192, 10, -4 }, { 2027, 10, -4 }, { -19756, 10, -4 }, { -15206, 10, -4 }, { -468, 10, -4 }, { -924, 10, -4 }, { 14268, 10, -4 }, { -5941, 10, -4 }, { 5411, 10, -4 }, { 19322, 10, -4 }, { 16592, 10, -4 }, { -13031, 10, -4 }, { -11845, 10, -4 }, { -13197, 10, -4 }, { -26057, 10, -4 }, { -2705, 10, -3 }, { 1517, 10, -4 }, { 10955, 10, -4 }, { 23311, 10, -4 }, { 19922, 10, -4 }, { 5868, 10, -4 }, { 12572, 10, -4 }, { -11118, 10, -4 }, { -21915, 10, -4 }, { 751, 10, -3 }, { 20469, 10, -4 }, { -15752, 10, -4 }, { 19903, 10, -4 }, { 1777, 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 "013EAE8D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 802253, 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 { 45686, 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 { "10554248 39 16588315981459972702", "10595046 47 18411138013146977625", "10939801 23 18272368732510596734", "11724838 91 18260829307070365632", "11756154 5 18265052608611429291", "12166972 35 18187930611685060029", "12236239 1 18410013204467783197", "12516196 113 18409168805059827456", "12596602 18 18271525303954770656", "13073987 5 18409168775168876341", "1361 4 18412265047337630463", "14251758 9 13045943503766957196", "14251764 18 17821730559114341132", "14849402 71 18338237201260900596", "14856354 85 17916861439174024431", "15064981 113 11819263499890008691", "15119646 104 18260831501134210442", "15183329 4 17603591832629454039", "15461852 350 18411707586599417428", "15475509 8 9727640531369937008", "15728490 51 18342737446765751782", "19377110 9 18343869904692153032", "19958102 18 17095526214644726619", "20511986 3 18336819793169381921", "20567600 234 18335137614132144944", "21130935 74 18336265635204121506", "21223535 225 15936678273918529797", "22149856 69 18337402538806555465", "23569917 315 18260835877960048322", "24771293 8 18187087256755588436", "32027 91 17554340111343913775", "3418910 222 17846789541419261856", "34797466 226 17489595575780482940", "4015057 19 17458357354892009541", "4325135 7 17846218873461420636", "44317340 157 12967130497946222312", "4938544 92 16773528681547980417", "5326457 24 18337108973570973639", "5381727 24 18273210908001322666", "59755656 215 12396288258176278520", "6004065 56 18113903809395723992", "6086070 43 14779547945584244605" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57397, 10, -2 }, { 2179, 10, -2 }, { 228, 10, -2 }, { 158, 10, -2 }, { 451, 10, -2 }, { 29, 10, -2 }, { -45, 10, -2 }, { 355, 10, -2 }, { 308, 10, -2 }, { 125, 10, -2 }, { 35, 10, -2 }, { -9, 10, -2 }, { -8, 10, -2 }, { -174, 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 { 1213788, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3207, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 87, 166, 17, 163, 68, 180, 86, 32, 205, 214, 26, 78, 131, 203, 186, 6, 176, 202, 67, 115, 140, 30, 162, 52, 29, 209, 129, 54, 215, 182, 174, 175, 107, 71, 165, 96, 137, 109, 88, 177, 207, 130, 53, 97, 183, 172, 188, 23, 126, 189, 70, 20, 152, 21, 119, 34, 111, 178, 69, 61, 136, 167, 204, 148, 141, 50, 91, 154, 13, 80, 14, 49, 37, 143, 121, 74, 127, 8, 151, 28, 193, 82, 161, 155, 139, 144, 76, 38, 35, 190, 170, 113, 51, 185, 47, 197, 10, 199, 84, 94, 150, 105, 157, 118, 135, 92, 210, 120, 11, 65, 171, 33, 73, 122, 206, 81, 75, 19, 95, 24, 100, 158, 98, 116, 63, 110, 93, 181, 79, 112, 149, 124, 132, 60, 191, 7, 56, 192, 201, 153, 16, 200, 168, 85, 83, 66, 45, 156, 194, 159, 31, 48, 114, 142, 213, 147, 101, 77, 134, 128, 58, 90, 198, 2, 164, 138, 184, 169, 42, 160, 39, 133, 3, 57, 187, 46, 27, 146, 59, 40, 125, 62, 108, 173, 145, 117, 211, 4, 12, 15, 41, 123, 212, 43, 36, 5, 106, 196, 18, 99, 179, 195, 103, 72, 44, 25, 9, 104, 102, 89, 208, 64, 22, 55 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "33", "1 -0.2", "12 0.27", "15 0.3", "16 0.54", "17 0.09", "18 -0.15", "19 0.12", "2 -0.57", "20 -0.15", "21 0.1", "22 -0.15", "23 0.09", "24 0.1", "25 0.54", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "4 -0.81", "48 0.37", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.37", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.55", "7 0.27", "9 0.27" } }, { 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 { 76, 10, -1 } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "6 17 18 19 20 21 22 rings", "6 23 24 26 27 28 29 rings", "6 4 7 8 9 10 11 rings", "7 1 6 19 21 23 24 25 rings" } } }, count { heavy-atom 29, 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 4 } }