PC-Compound ::= { id { id cid 4859477 }, 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 }, element { cl, cl, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 17, 17, 17, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 31 }, aid2 { 29, 30, 16, 18, 20, 9, 15, 18, 10, 16, 43, 20, 25, 48, 10, 11, 32, 12, 33, 13, 34, 35, 14, 36, 37, 14, 38, 39, 40, 41, 16, 17, 42, 20, 44, 45, 19, 21, 22, 23, 46, 24, 47, 26, 49, 26, 50, 27, 28, 51, 30, 52, 29, 53, 31, 31, 54 }, order { single, single, double, 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, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 11, below 32, parity any, type tetrahedral }, tetrahedral { center 10, above 7, top 9, bottom 12, below 33, parity any, type tetrahedral }, tetrahedral { center 15, above 6, top 16, bottom 17, below 42, 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 }, conformers { { x { { -69508, 10, -4 }, { -73876, 10, -4 }, { -7713, 10, -4 }, { 18597, 10, -4 }, { -21239, 10, -4 }, { 1896, 10, -3 }, { 7225, 10, -4 }, { -2838, 10, -3 }, { 2652, 10, -3 }, { 17089, 10, -4 }, { 35717, 10, -4 }, { 24809, 10, -4 }, { 43422, 10, -4 }, { 34102, 10, -4 }, { 5244, 10, -4 }, { 1274, 10, -4 }, { -5006, 10, -4 }, { 24384, 10, -4 }, { 37945, 10, -4 }, { -19034, 10, -4 }, { 39762, 10, -4 }, { 48899, 10, -4 }, { 5264, 10, -3 }, { 61776, 10, -4 }, { -42479, 10, -4 }, { 63648, 10, -4 }, { -50206, 10, -4 }, { -48251, 10, -4 }, { -62146, 10, -4 }, { -64102, 10, -4 }, { -70072, 10, -4 }, { 32901, 10, -4 }, { 11463, 10, -4 }, { 29784, 10, -4 }, { 42919, 10, -4 }, { 30801, 10, -4 }, { 17846, 10, -4 }, { 49383, 10, -4 }, { 50471, 10, -4 }, { 40028, 10, -4 }, { 28157, 10, -4 }, { 47, 10, -2 }, { 4105, 10, -4 }, { -478, 10, -3 }, { -2608, 10, -4 }, { 31249, 10, -4 }, { 47565, 10, -4 }, { -24896, 10, -4 }, { 54095, 10, -4 }, { 70341, 10, -4 }, { 73673, 10, -4 }, { -45519, 10, -4 }, { -42676, 10, -4 }, { -80909, 10, -4 } }, y { { -1596, 10, -4 }, { -5522, 10, -4 }, { 20244, 10, -4 }, { -22733, 10, -4 }, { -3812, 10, -4 }, { -1028, 10, -4 }, { 2462, 10, -3 }, { -5253, 10, -4 }, { 9908, 10, -4 }, { 19826, 10, -4 }, { 17012, 10, -4 }, { 31477, 10, -4 }, { 28474, 10, -4 }, { 384, 10, -2 }, { 1664, 10, -4 }, { 16379, 10, -4 }, { -5649, 10, -4 }, { -13715, 10, -4 }, { -16849, 10, -4 }, { -4781, 10, -4 }, { -22571, 10, -4 }, { -14064, 10, -4 }, { -25538, 10, -4 }, { -17029, 10, -4 }, { -4724, 10, -4 }, { -2277, 10, -3 }, { -5331, 10, -4 }, { -3583, 10, -4 }, { -3033, 10, -4 }, { -4786, 10, -4 }, { -3635, 10, -4 }, { 5447, 10, -4 }, { 14686, 10, -4 }, { 20947, 10, -4 }, { 10237, 10, -4 }, { 27671, 10, -4 }, { 38847, 10, -4 }, { 33676, 10, -4 }, { 244, 10, -2 }, { 46013, 10, -4 }, { 43657, 10, -4 }, { -2142, 10, -4 }, { 34269, 10, -4 }, { -1549, 10, -4 }, { -16309, 10, -4 }, { -24757, 10, -4 }, { -9895, 10, -4 }, { -6159, 10, -4 }, { -30005, 10, -4 }, { -14937, 10, -4 }, { -25095, 10, -4 }, { -622, 10, -3 }, { -3063, 10, -4 }, { -3205, 10, -4 } }, z { { -24889, 10, -4 }, { 28766, 10, -4 }, { -16141, 10, -4 }, { -12197, 10, -4 }, { -16988, 10, -4 }, { -332, 10, -3 }, { 601, 10, -4 }, { 5343, 10, -4 }, { 3193, 10, -4 }, { 10105, 10, -4 }, { -6937, 10, -4 }, { 16391, 10, -4 }, { -433, 10, -4 }, { 6426, 10, -4 }, { -8024, 10, -4 }, { -8655, 10, -4 }, { 714, 10, -4 }, { -6132, 10, -4 }, { -1419, 10, -4 }, { -4961, 10, -4 }, { 1114, 10, -3 }, { -9545, 10, -4 }, { 15609, 10, -4 }, { -5075, 10, -4 }, { 4234, 10, -4 }, { 75, 10, -2 }, { 15714, 10, -4 }, { -8306, 10, -4 }, { -9397, 10, -4 }, { 1462, 10, -3 }, { 2064, 10, -4 }, { 10911, 10, -4 }, { 17994, 10, -4 }, { -15292, 10, -4 }, { -11458, 10, -4 }, { 24759, 10, -4 }, { 20567, 10, -4 }, { -8017, 10, -4 }, { 6919, 10, -4 }, { 11626, 10, -4 }, { -1144, 10, -4 }, { -18312, 10, -4 }, { 1145, 10, -4 }, { 10885, 10, -4 }, { 1575, 10, -4 }, { 17532, 10, -4 }, { -19491, 10, -4 }, { 14862, 10, -4 }, { 25401, 10, -4 }, { -11417, 10, -4 }, { 10972, 10, -4 }, { 25485, 10, -4 }, { -17542, 10, -4 }, { 1213, 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 "004A265500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 910355, 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 { 4575, 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 { "10 15 13398620663481221943", "10162869 55 17917986171329751207", "10675989 125 18055640757624814200", "11297750 10 18189039937772036900", "117089 54 17900542268547050794", "12107698 1 18341328907819499841", "12166972 35 17704070676990275690", "12616971 3 17989494022264437675", "12633257 1 18202844357201883551", "13533116 47 18412265064131721825", "13540713 5 17844232141707087694", "13673619 4 18261114037020363692", "13782708 43 18186237312486324215", "13878862 14 18268972306870178861", "14739800 52 16557610018672461809", "14849402 71 18270967950360028152", "15021287 119 18131062719645371229", "15081414 286 18261677081632572125", "15183329 4 18060139864557091525", "15238133 3 16630530634896274995", "15475509 35 17821449049562043754", "15475509 84 18201163152309988984", "1577012 14 17704077330611982977", "15927050 60 18053661666995997174", "15961568 22 12607403282312667083", "16112460 7 18129935788640857735", "17980427 23 12534756371790737888", "17980427 26 17271421798400231176", "19841028 212 18267014133118585703", "21033648 29 17967528004956111181", "21049683 271 18260556619623506612", "2132832 1 18131357379655171177", "21344244 78 17917986157838149456", "21421861 104 18272936037787852288", "21639891 77 18046049481303178164", "21927370 108 18268993077906625922", "22182313 1 17969200339607241645", "2303208 19 17748830730896139379", "23081809 10 17632297908768199303", "23559900 14 17676206879553053919", "24771293 8 17775278366400335530", "249057 25 17418087746335989333", "25147074 1 17774428512045940479", "25223398 141 17604421886846784879", "3178227 256 18409173190406410602", "32027 91 18333724706945878651", "3411729 13 18270121352635107112", "4073 2 18119533381923126547", "437795 51 18186805798910786810", "439807 62 17603587374527370587", "44280116 191 10800414067821253435", "5104073 3 18409737235977230937", "58083652 198 18413105070490130489", "8863177 126 18114189674082466067", "9962374 69 18341884216757641591" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60915, 10, -2 }, { 1928, 10, -2 }, { 341, 10, -2 }, { 194, 10, -2 }, { 286, 10, -1 }, { 277, 10, -2 }, { -38, 10, -2 }, { -1012, 10, -2 }, { -422, 10, -2 }, { -886, 10, -2 }, { -101, 10, -2 }, { 38, 10, -1 }, { -21, 10, -2 }, { 52, 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 { 1294757, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3368, 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, 69, 42, 59, 34, 27, 93, 89, 18, 35, 50, 88, 94, 113, 72, 114, 101, 99, 16, 5, 106, 83, 116, 4, 84, 25, 86, 102, 39, 107, 92, 33, 108, 79, 111, 17, 8, 122, 91, 81, 119, 20, 52, 65, 117, 123, 23, 43, 48, 67, 68, 60, 26, 54, 51, 36, 76, 120, 97, 124, 21, 40, 121, 2, 56, 22, 77, 78, 73, 49, 63, 82, 37, 71, 98, 44, 95, 80, 15, 115, 87, 12, 55, 64, 96, 100, 75, 13, 29, 6, 53, 46, 24, 85, 74, 32, 9, 90, 28, 112, 41, 58, 110, 47, 104, 105, 19, 57, 11, 109, 38, 118, 3, 70, 30, 61, 103, 7, 66, 14, 31, 10, 45, 62 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "37", "1 -0.18", "10 0.3", "15 0.36", "16 0.57", "17 0.06", "18 0.54", "19 0.09", "2 -0.18", "20 0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.12", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.18", "3 -0.57", "30 0.18", "31 -0.15", "4 -0.57", "43 0.37", "46 0.15", "47 0.15", "48 0.37", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.66", "7 -0.73", "8 -0.55", "9 0.3" } }, { 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 { 74, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 donor", "6 19 21 22 23 24 26 rings", "6 25 27 28 29 30 31 rings", "6 6 7 9 10 15 16 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 31, 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 4 } }