PC-Compounds ::= { { id { id cid 72676410 }, 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 }, element { f, o, o, o, o, n, n, 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 34, 34, 34 }, aid2 { 33, 12, 14, 17, 49, 19, 32, 34, 11, 19, 46, 9, 18, 20, 19, 22, 51, 10, 21, 13, 14, 35, 15, 16, 36, 15, 37, 38, 17, 39, 40, 41, 18, 42, 43, 44, 45, 47, 48, 21, 50, 23, 24, 25, 26, 27, 28, 52, 29, 53, 30, 54, 31, 55, 33, 56, 33, 57, 32, 58, 32, 59, 60, 61, 62 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 6, top 13, bottom 14, below 35, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 15, bottom 16, below 36, parity any, type tetrahedral }, tetrahedral { center 14, above 2, top 11, bottom 17, below 39, 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, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 97747, 10, -4 }, { -4872, 10, -4 }, { -5074, 10, -4 }, { 4474, 10, -3 }, { -59287, 10, -4 }, { 24739, 10, -4 }, { -38681, 10, -4 }, { 44233, 10, -4 }, { -4679, 10, -3 }, { -51929, 10, -4 }, { 16211, 10, -4 }, { -9464, 10, -4 }, { 12408, 10, -4 }, { 3622, 10, -4 }, { 241, 10, -3 }, { -1909, 10, -3 }, { 7, 10, -1 }, { -3122, 10, -3 }, { 38658, 10, -4 }, { -38401, 10, -4 }, { -46892, 10, -4 }, { 57888, 10, -4 }, { -50061, 10, -4 }, { 61659, 10, -4 }, { 67583, 10, -4 }, { -40683, 10, -4 }, { -62536, 10, -4 }, { 75123, 10, -4 }, { 81048, 10, -4 }, { -43779, 10, -4 }, { -65633, 10, -4 }, { -56254, 10, -4 }, { 84818, 10, -4 }, { -49244, 10, -4 }, { 21882, 10, -4 }, { -1454, 10, -3 }, { 8017, 10, -4 }, { 21329, 10, -4 }, { -2133, 10, -4 }, { 7496, 10, -4 }, { -956, 10, -4 }, { -14073, 10, -4 }, { -22408, 10, -4 }, { 12083, 10, -4 }, { 1327, 10, -3 }, { 2038, 10, -3 }, { -38493, 10, -4 }, { -285, 10, -2 }, { -2702, 10, -4 }, { -32468, 10, -4 }, { 37761, 10, -4 }, { 54205, 10, -4 }, { 65453, 10, -4 }, { -30832, 10, -4 }, { -70013, 10, -4 }, { 78063, 10, -4 }, { 8861, 10, -3 }, { -36029, 10, -4 }, { -75369, 10, -4 }, { -5335, 10, -3 }, { -46921, 10, -4 }, { -40303, 10, -4 } }, y { { 20967, 10, -4 }, { -25918, 10, -4 }, { -10229, 10, -4 }, { -16342, 10, -4 }, { 48608, 10, -4 }, { -4993, 10, -4 }, { -25203, 10, -4 }, { 7093, 10, -4 }, { -26327, 10, -4 }, { -143, 10, -2 }, { -16629, 10, -4 }, { -2878, 10, -3 }, { -20542, 10, -4 }, { -14387, 10, -4 }, { -32045, 10, -4 }, { -40541, 10, -4 }, { -12091, 10, -4 }, { -37186, 10, -4 }, { -5722, 10, -4 }, { -1246, 10, -3 }, { -5693, 10, -4 }, { 10633, 10, -4 }, { 8204, 10, -4 }, { 24058, 10, -4 }, { 699, 10, -4 }, { 17223, 10, -4 }, { 12765, 10, -4 }, { 2755, 10, -3 }, { 4189, 10, -4 }, { 30801, 10, -4 }, { 26343, 10, -4 }, { 35361, 10, -4 }, { 17615, 10, -4 }, { 57277, 10, -4 }, { -2501, 10, -3 }, { -19942, 10, -4 }, { -11916, 10, -4 }, { -2338, 10, -3 }, { -5771, 10, -4 }, { -41056, 10, -4 }, { -34073, 10, -4 }, { -49243, 10, -4 }, { -43366, 10, -4 }, { -20814, 10, -4 }, { -323, 10, -3 }, { 4178, 10, -4 }, { -45374, 10, -4 }, { -34762, 10, -4 }, { -8835, 10, -4 }, { -9585, 10, -4 }, { 14873, 10, -4 }, { 31897, 10, -4 }, { -989, 10, -3 }, { 14001, 10, -4 }, { 5913, 10, -4 }, { 38001, 10, -4 }, { -3532, 10, -4 }, { 37261, 10, -4 }, { 29837, 10, -4 }, { 67427, 10, -4 }, { 54891, 10, -4 }, { 57372, 10, -4 } }, z { { 4252, 10, -4 }, { -9107, 10, -4 }, { -31523, 10, -4 }, { 1419, 10, -4 }, { 396, 10, -4 }, { -964, 10, -4 }, { -125, 10, -4 }, { 158, 10, -4 }, { 10521, 10, -4 }, { 12852, 10, -4 }, { -1127, 10, -4 }, { 4128, 10, -4 }, { 13174, 10, -4 }, { -9664, 10, -4 }, { 13175, 10, -4 }, { 3267, 10, -4 }, { -24369, 10, -4 }, { -5407, 10, -4 }, { 322, 10, -4 }, { -4896, 10, -4 }, { 3498, 10, -4 }, { 1199, 10, -4 }, { 2688, 10, -4 }, { 853, 10, -4 }, { 2576, 10, -4 }, { -2343, 10, -4 }, { 6947, 10, -4 }, { 188, 10, -3 }, { 3603, 10, -4 }, { -3111, 10, -4 }, { 618, 10, -3 }, { 115, 10, -3 }, { 3255, 10, -4 }, { -4854, 10, -4 }, { -5401, 10, -4 }, { 8162, 10, -4 }, { 1836, 10, -3 }, { 18884, 10, -4 }, { -6012, 10, -4 }, { 9518, 10, -4 }, { 23403, 10, -4 }, { -1138, 10, -4 }, { 1333, 10, -3 }, { -28612, 10, -4 }, { -25735, 10, -4 }, { -1048, 10, -4 }, { -5497, 10, -4 }, { -15733, 10, -4 }, { -4085, 10, -3 }, { -13467, 10, -4 }, { -835, 10, -4 }, { -214, 10, -4 }, { 2926, 10, -4 }, { -5636, 10, -4 }, { 1087, 10, -3 }, { 1612, 10, -4 }, { 4676, 10, -4 }, { -7094, 10, -4 }, { 9505, 10, -4 }, { -4735, 10, -4 }, { -15288, 10, -4 }, { 1472, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0454F43A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 843868, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5588, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "100830 39 18338234972324873986", "10625338 131 18411414004273768048", "10675989 125 17546448874053667025", "10864689 126 18266748969667581500", "10917259 69 18337391527380411048", "10951579 204 18337692853554040068", "11135609 201 18411422774781485587", "11409948 8 18335436652052913257", "11477941 20 17984974041437278055", "11720765 8 17264423041743501199", "13257819 101 17989494030068908918", "13383665 225 18041577931565432988", "13726171 33 18339930290849420473", "13965767 371 17679307356631603039", "14040221 137 17677315131455323277", "14150022 121 18263080088169920782", "14202776 33 17987229104903693631", "14919807 6 18269852969193092572", "15289351 153 18408594873777136794", "15328684 2 17968918882564423856", "15338160 23 18409445929223897319", "15604295 49 17984979556676653968", "16992727 255 18411983563923492328", "18603816 31 12973888161104205147", "19053607 189 18195511607346630721", "19304671 126 17701549394223557317", "20982279 24 14563351954543419424", "21223535 225 18200867483283418340", "21756936 100 18341608252218560550", "21772524 286 18409731772863849508", "21792965 25 17970328353603214688", "21796203 349 15719406026983883694", "21927370 108 17907302401384950971", "23516275 100 18192710034619173365", "23522609 53 17604726585465830958", "23569914 2 17271118225674053832", "2838139 119 18200310043430061854", "3525247 154 17989202607848247281", "437795 171 17827916218291394909", "437795 83 18342449362113954477", "44802255 64 17560524022884963230", "5265222 85 18339360765396241297", "5951187 136 17552643548381340061", "636775 72 18339640174351030264", "7808743 9 18411697665346783211", "7970288 3 10773033608537627857" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64405, 10, -2 }, { 2457, 10, -2 }, { 652, 10, -2 }, { 132, 10, -2 }, { 4759, 10, -2 }, { 485, 10, -2 }, { -101, 10, -2 }, { 3172, 10, -2 }, { 582, 10, -2 }, { -1232, 10, -2 }, { 22, 10, -2 }, { -42, 10, -2 }, { -93, 10, -2 }, { 78, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 137194, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3584, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 12, 126, 73, 107, 45, 128, 72, 100, 144, 5, 148, 114, 34, 35, 117, 44, 51, 109, 122, 80, 68, 102, 33, 79, 103, 137, 89, 131, 63, 120, 69, 70, 46, 125, 15, 54, 41, 60, 94, 78, 150, 97, 141, 151, 88, 18, 98, 136, 121, 99, 110, 6, 64, 86, 124, 50, 24, 27, 58, 4, 123, 40, 91, 133, 132, 36, 143, 84, 147, 66, 90, 67, 23, 105, 82, 38, 22, 149, 37, 74, 77, 119, 92, 32, 52, 85, 111, 55, 81, 76, 83, 43, 116, 48, 71, 10, 101, 9, 8, 61, 146, 56, 16, 75, 17, 142, 42, 53, 30, 11, 93, 104, 145, 118, 59, 130, 13, 28, 20, 62, 31, 115, 134, 87, 106, 139, 127, 14, 140, 108, 65, 49, 57, 112, 138, 95, 135, 21, 129, 47, 19, 96, 2, 29, 113, 3, 39, 7, 26, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "43", "1 -0.19", "10 -0.23", "11 0.3", "12 0.28", "14 0.28", "17 0.28", "18 0.26", "19 0.69", "2 -0.56", "20 -0.3", "21 0.17", "22 0.12", "23 0.05", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.15", "32 0.08", "33 0.19", "34 0.28", "4 -0.57", "46 0.37", "49 0.4", "5 -0.36", "50 0.15", "51 0.37", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "7 0.31", "8 -0.55", "9 -0.42" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 112, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "11", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 8 donor", "5 7 9 10 20 21 rings", "6 2 11 12 13 14 15 rings", "6 22 24 25 28 29 33 rings", "6 23 26 27 30 31 32 rings" } } }, count { heavy-atom 34, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }