PC-Compounds ::= { { id { id cid 104850 }, 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 }, element { cl, cl, cl, o, 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, 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, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 23, 29, 30, 14, 6, 12, 13, 14, 41, 8, 17, 20, 15, 10, 11, 31, 32, 12, 33, 34, 13, 35, 36, 37, 38, 39, 40, 15, 16, 17, 19, 18, 21, 22, 42, 43, 44, 23, 24, 25, 45, 26, 46, 27, 28, 47, 29, 48, 29, 49, 30, 50, 30, 51 }, order { single, single, single, double, 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, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 13032, 10, -4 }, { 67197, 10, -4 }, { 38866, 10, -4 }, { -30396, 10, -4 }, { -48122, 10, -4 }, { -34424, 10, -4 }, { 5444, 10, -4 }, { -7943, 10, -4 }, { -75863, 10, -4 }, { -68825, 10, -4 }, { -69389, 10, -4 }, { -53717, 10, -4 }, { -5426, 10, -3 }, { -26202, 10, -4 }, { -11778, 10, -4 }, { -1484, 10, -4 }, { 9824, 10, -4 }, { 23765, 10, -4 }, { -2319, 10, -4 }, { 1336, 10, -3 }, { 30448, 10, -4 }, { 30448, 10, -4 }, { 17438, 10, -4 }, { 17069, 10, -4 }, { 43892, 10, -4 }, { 43892, 10, -4 }, { 25344, 10, -4 }, { 24975, 10, -4 }, { 50614, 10, -4 }, { 29114, 10, -4 }, { -86491, 10, -4 }, { -75263, 10, -4 }, { -70892, 10, -4 }, { -72857, 10, -4 }, { -73816, 10, -4 }, { -71498, 10, -4 }, { -49096, 10, -4 }, { -51569, 10, -4 }, { -52139, 10, -4 }, { -50037, 10, -4 }, { -30766, 10, -4 }, { 7561, 10, -4 }, { -7732, 10, -4 }, { -7543, 10, -4 }, { 25343, 10, -4 }, { 25344, 10, -4 }, { 1392, 10, -3 }, { 48997, 10, -4 }, { 49002, 10, -4 }, { 28585, 10, -4 }, { 27837, 10, -4 } }, y { { 14364, 10, -4 }, { -2616, 10, -3 }, { 51137, 10, -4 }, { -23226, 10, -4 }, { -2373, 10, -4 }, { -52, 10, -3 }, { 2627, 10, -4 }, { 3821, 10, -4 }, { 6648, 10, -4 }, { 1321, 10, -4 }, { 105, 10, -3 }, { 3573, 10, -4 }, { 3305, 10, -4 }, { -11665, 10, -4 }, { -8793, 10, -4 }, { -18082, 10, -4 }, { -10287, 10, -4 }, { -14137, 10, -4 }, { -328, 10, -2 }, { 14124, 10, -4 }, { -15671, 10, -4 }, { -16302, 10, -4 }, { 20361, 10, -4 }, { 19188, 10, -4 }, { -19391, 10, -4 }, { -20021, 10, -4 }, { 31833, 10, -4 }, { 30659, 10, -4 }, { -21566, 10, -4 }, { 36981, 10, -4 }, { 4005, 10, -4 }, { 176, 10, -2 }, { -9405, 10, -4 }, { 6243, 10, -4 }, { 5781, 10, -4 }, { -9695, 10, -4 }, { -102, 10, -3 }, { 14336, 10, -4 }, { 14054, 10, -4 }, { -1487, 10, -4 }, { 8952, 10, -4 }, { -37507, 10, -4 }, { -36584, 10, -4 }, { -36131, 10, -4 }, { -14114, 10, -4 }, { -15139, 10, -4 }, { 14371, 10, -4 }, { -20577, 10, -4 }, { -21681, 10, -4 }, { 36781, 10, -4 }, { 34557, 10, -4 } }, z { { -26032, 10, -4 }, { 261, 10, -4 }, { 3505, 10, -4 }, { 81, 10, -4 }, { 576, 10, -4 }, { 906, 10, -4 }, { 1008, 10, -4 }, { 1035, 10, -4 }, { 54, 10, -4 }, { -12383, 10, -4 }, { 12676, 10, -4 }, { -11618, 10, -4 }, { 12637, 10, -4 }, { 618, 10, -4 }, { 708, 10, -4 }, { 471, 10, -4 }, { 673, 10, -4 }, { 572, 10, -4 }, { 9, 10, -3 }, { 1302, 10, -4 }, { -11551, 10, -4 }, { 126, 10, -2 }, { -10425, 10, -4 }, { 13704, 10, -4 }, { -11647, 10, -4 }, { 12504, 10, -4 }, { -9747, 10, -4 }, { 14382, 10, -4 }, { 38, 10, -3 }, { 2657, 10, -4 }, { -213, 10, -4 }, { 186, 10, -4 }, { -13435, 10, -4 }, { -21305, 10, -4 }, { 21513, 10, -4 }, { 13404, 10, -4 }, { -20447, 10, -4 }, { -12075, 10, -4 }, { 13429, 10, -4 }, { 21559, 10, -4 }, { 1251, 10, -4 }, { 77, 10, -4 }, { 8822, 10, -4 }, { -8939, 10, -4 }, { -21019, 10, -4 }, { 2213, 10, -3 }, { 22928, 10, -4 }, { -2117, 10, -3 }, { 21953, 10, -4 }, { -18878, 10, -4 }, { 24116, 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 "0001999200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 745159, 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 { 35523, 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 { "10050765 1 18267021837799011891", "102385 1 18122625230428305770", "10816530 90 18335704979470052692", "1100329 8 18411703196542071394", "11475781 23 13686028540937934323", "11578080 2 18115875276920547822", "12035758 1 18264183895197282240", "12166972 35 18272087154486137849", "12616971 3 18131635574210023777", "12664476 115 18040998377105193885", "12741549 16 17274247333262424050", "12788726 201 17971471793966843738", "13140716 1 18409731802690698371", "13540713 4 18189625015132963379", "13540713 5 18127962208245156903", "13590594 115 18338519616713675281", "13617811 41 18269287772882994438", "13878862 14 18337371813175178253", "13965767 371 17752749492736831396", "140371 6 18200888274408033267", "14068700 675 18059008380675806112", "14170010 4 18412259536608856632", "14400156 266 17916319251140393044", "14849402 71 18411426123922624401", "14955137 171 18339089189596402626", "15081414 286 18197785405708628679", "15198563 99 18124322597619720300", "15420108 30 17982999335838415462", "15439362 3 18337669849398049880", "15475509 8 17986413095477054942", "15849732 13 17846492595610946231", "15927050 60 18123753325205439166", "16090146 7 17632311068179788027", "20554085 129 17701528744158332208", "20642791 239 17898321457232323630", "20691752 17 17386274519109489938", "21033648 29 17603855707832330429", "21133665 82 17835807766401860884", "21304253 13 18340767057736318018", "21304303 172 18057609763615749552", "2132832 1 18201444631934945409", "21639891 77 17754712967770634864", "21792961 116 17896315801567896094", "21859007 373 17750493127979260517", "22182313 1 17677308585471554717", "22311459 1 18339360764979535403", "23559900 14 18413102883523575835", "23569943 247 17555745304812166767", "24771293 8 18131058334478610858", "24771750 20 18265064698231464230", "249057 25 17704077279320243713", "249057 3 18412545400947769895", "3178227 256 18336557031877253715", "335352 9 18411138013226774711", "3411729 13 18337948021550016072", "350125 39 18408888412752589477", "376196 1 17197706213794607896", "5104073 3 18336834190802033907", "513532 50 17346320448658004772", "5219985 9 18339641123528135978", "57359948 33 12607414261002702707", "57724786 102 18411701019600040953", "5895379 119 17058957475263461505", "6371380 46 18040714745337488907", "9896288 288 17253144741439621416", "9962374 69 18341325656904296879", "9981440 41 17833549377047034152" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5972, 10, -1 }, { 1573, 10, -2 }, { 484, 10, -2 }, { 149, 10, -2 }, { 3122, 10, -2 }, { 569, 10, -2 }, { 47, 10, -2 }, { -376, 10, -2 }, { -87, 10, -2 }, { -1055, 10, -2 }, { -55, 10, -2 }, { -17, 10, -2 }, { 6, 10, -1 }, { 26, 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 { 1270605, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3367, 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 { 1, 27, 20, 6, 19, 21, 15, 26, 5, 7, 3, 25, 16, 12, 23, 14, 10, 18, 22, 4, 24, 17, 9, 13, 11, 8, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.18", "12 0.27", "13 0.27", "14 0.72", "15 0.2", "16 -0.18", "17 -0.2", "18 0.05", "19 0.18", "2 -0.18", "20 -0.02", "21 -0.15", "22 -0.15", "23 0.18", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.18", "3 -0.18", "30 0.18", "4 -0.57", "41 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "6 -0.42", "7 0.59", "8 -0.71" } }, { 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 { 62, 10, -1 } }, { 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 { "7", "1 4 acceptor", "1 6 donor", "1 8 acceptor", "5 7 8 15 16 17 rings", "6 18 21 22 25 26 29 rings", "6 20 23 24 27 28 30 rings", "6 5 9 10 11 12 13 rings" } } }, count { heavy-atom 30, 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 2 } } }