PC-Compounds ::= { { id { id cid 11153014 }, 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 }, element { cl, s, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 16, 16, 16, 18, 18, 19, 20, 20, 21, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 11, 13, 17, 15, 9, 15, 26, 14, 17, 31, 14, 23, 17, 22, 21, 23, 10, 11, 12, 16, 18, 19, 27, 15, 22, 20, 28, 29, 30, 19, 32, 33, 21, 34, 24, 35, 25, 36, 37, 38, 39, 40, 41 }, order { single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, double, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { -41269, 10, -4 }, { 3986, 10, -4 }, { -25492, 10, -4 }, { -29558, 10, -4 }, { 29598, 10, -4 }, { 41164, 10, -4 }, { 13172, 10, -4 }, { 65189, 10, -4 }, { -43533, 10, -4 }, { -50956, 10, -4 }, { -50038, 10, -4 }, { -64884, 10, -4 }, { -6846, 10, -4 }, { 41714, 10, -4 }, { -21301, 10, -4 }, { -44294, 10, -4 }, { 16716, 10, -4 }, { -63966, 10, -4 }, { -71388, 10, -4 }, { 53425, 10, -4 }, { 6498, 10, -3 }, { -614, 10, -4 }, { 53105, 10, -4 }, { 78162, 10, -4 }, { 52928, 10, -4 }, { -25194, 10, -4 }, { -70825, 10, -4 }, { -37051, 10, -4 }, { -39177, 10, -4 }, { -51495, 10, -4 }, { 31039, 10, -4 }, { -69193, 10, -4 }, { -82233, 10, -4 }, { 53631, 10, -4 }, { -5104, 10, -4 }, { 86359, 10, -4 }, { 78493, 10, -4 }, { 79869, 10, -4 }, { 58296, 10, -4 }, { 42691, 10, -4 }, { 57771, 10, -4 } }, y { { -7562, 10, -4 }, { 18983, 10, -4 }, { 20202, 10, -4 }, { -2451, 10, -4 }, { 1198, 10, -3 }, { -8756, 10, -4 }, { -4893, 10, -4 }, { -9279, 10, -4 }, { -312, 10, -3 }, { -1448, 10, -4 }, { -5433, 10, -4 }, { -209, 10, -3 }, { 6104, 10, -4 }, { 4595, 10, -4 }, { 8839, 10, -4 }, { 1045, 10, -4 }, { 7642, 10, -4 }, { -6075, 10, -4 }, { -4402, 10, -4 }, { 11641, 10, -4 }, { 4102, 10, -4 }, { -5703, 10, -4 }, { -14981, 10, -4 }, { 10825, 10, -4 }, { -29765, 10, -4 }, { -11534, 10, -4 }, { -802, 10, -4 }, { -6864, 10, -4 }, { 10724, 10, -4 }, { 121, 10, -3 }, { 21999, 10, -4 }, { -7869, 10, -4 }, { -49, 10, -2 }, { 22382, 10, -4 }, { -15447, 10, -4 }, { 3569, 10, -4 }, { 15897, 10, -4 }, { 18165, 10, -4 }, { -32396, 10, -4 }, { -33556, 10, -4 }, { -34713, 10, -4 } }, z { { -26522, 10, -4 }, { -1485, 10, -4 }, { -2672, 10, -4 }, { 909, 10, -4 }, { 103, 10, -4 }, { 1896, 10, -4 }, { 2226, 10, -4 }, { 91, 10, -4 }, { 337, 10, -4 }, { 12028, 10, -4 }, { -11784, 10, -4 }, { 11598, 10, -4 }, { 157, 10, -4 }, { 121, 10, -4 }, { -571, 10, -4 }, { 25173, 10, -4 }, { 461, 10, -4 }, { -12212, 10, -4 }, { -521, 10, -4 }, { -1703, 10, -4 }, { -1628, 10, -4 }, { 2039, 10, -4 }, { 1774, 10, -4 }, { -3521, 10, -4 }, { 3705, 10, -4 }, { 2188, 10, -4 }, { 20607, 10, -4 }, { 27392, 10, -4 }, { 25084, 10, -4 }, { 33427, 10, -4 }, { -905, 10, -4 }, { -21574, 10, -4 }, { -856, 10, -4 }, { -3114, 10, -4 }, { 3375, 10, -4 }, { -3228, 10, -4 }, { -13216, 10, -4 }, { 4418, 10, -4 }, { 1287, 10, -3 }, { 4499, 10, -4 }, { -4768, 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 "00AA2E7600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 858585, 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 { 46232, 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 { "10 15 13542457674761679450", "10299344 5 17917994983858687950", "10319926 262 15697991955664445107", "11315181 36 17561365110872788601", "12166972 35 18201720677972877456", "12236239 1 18060701715077908553", "12516196 113 18201998837434860048", "12596602 18 16487251097475399810", "12760667 363 18410575076632528033", "13073987 5 18337954494139577384", "13533116 47 18341892970654923066", "13668630 136 17822013112032956107", "13685833 64 18333733515569646936", "14118638 360 18334295332443252620", "14123256 10 18334857234086887884", "14251764 18 18060421322084764400", "14251764 46 17530682126476743701", "14840074 17 18342452638747175063", "14849402 71 17417527055082472240", "14856354 85 16845573149622499789", "15183329 4 18342173375631083710", "15419008 47 17022896874059377797", "15483637 11 18045506567272525138", "15510794 2 17458346346679430979", "15716309 27 18201720643385492601", "17492 89 18123470471971526826", "17780758 139 17131832088788516381", "17857418 61 18201716253929111198", "19377110 9 17917996044573295786", "19489759 90 14851603284832712685", "21150785 3 16225768523417442052", "21236236 1 18336828598364470385", "21267235 1 18339648842006132606", "21623969 137 18333457533977934090", "220451 1 17989486325187262102", "22061861 79 17967248680650473726", "2297311 6 16081088191324488893", "2303208 19 17458070360744667035", "23035841 295 17918273168895620807", "23081809 10 18201721742960482584", "23516275 137 17487925382984749862", "23522609 53 17987262043003059944", "23559900 14 17458345290402507177", "23569914 152 17179927789093239599", "249057 3 15502377855278791967", "314194 84 18411980260950683650", "34797466 226 16732990842238993620", "4325135 7 18130788966502991564", "44880568 143 16515684412171270972", "5104073 3 18339077065520625816", "58260988 114 18193563492450603555", "59755656 215 17167859746997913355", "6691757 9 16558756733288623511" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48943, 10, -2 }, { 2245, 10, -2 }, { 176, 10, -2 }, { 145, 10, -2 }, { 1165, 10, -2 }, { 58, 10, -2 }, { 12, 10, -2 }, { 475, 10, -2 }, { 22, 10, -2 }, { 304, 10, -2 }, { 0, 10, 0 }, { -361, 10, -2 }, { 29, 10, -2 }, { -146, 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 { 1034536, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2774, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 123, 68, 106, 80, 94, 110, 121, 31, 122, 22, 35, 109, 117, 46, 114, 93, 112, 101, 34, 111, 38, 14, 116, 81, 59, 91, 108, 44, 118, 95, 89, 87, 42, 98, 25, 77, 90, 84, 13, 41, 115, 99, 119, 26, 43, 62, 107, 83, 76, 88, 37, 30, 32, 21, 17, 67, 73, 78, 16, 40, 125, 45, 103, 113, 79, 5, 56, 39, 71, 15, 54, 9, 55, 75, 70, 10, 53, 82, 7, 48, 8, 28, 52, 100, 64, 74, 60, 49, 12, 27, 92, 72, 3, 29, 61, 11, 96, 47, 1, 86, 18, 24, 50, 6, 105, 120, 19, 23, 51, 58, 124, 36, 104, 20, 66, 57, 65, 33, 69, 63, 85, 102, 97, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 -0.14", "11 0.18", "12 -0.15", "13 -0.05", "14 0.41", "15 0.71", "16 0.14", "17 0.46", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.17", "22 0.08", "23 0.48", "24 0.14", "25 0.14", "26 0.37", "27 0.15", "3 -0.57", "31 0.4", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.55", "5 -0.58", "6 -0.62", "7 -0.57", "8 -0.62", "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 { "9", "1 3 acceptor", "1 4 donor", "1 5 donor", "3 5 6 14 cation", "3 5 7 17 cation", "3 6 8 23 cation", "5 2 7 13 17 22 rings", "6 6 8 14 20 21 23 rings", "6 9 10 11 12 18 19 rings" } } }, count { heavy-atom 25, 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 11 } } }