PC-Compounds ::= { { id { id cid 69891277 }, 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 }, element { o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 11, 6, 16, 43, 19, 24, 5, 6, 12, 13, 7, 11, 26, 9, 27, 8, 28, 29, 10, 30, 31, 15, 32, 33, 14, 18, 34, 14, 35, 36, 37, 38, 39, 40, 41, 42, 17, 44, 45, 17, 19, 20, 46, 47, 48, 21, 22, 49, 22, 23, 50, 25, 51, 25, 52, 53 }, order { double, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 7, bottom 11, below 26, parity any, type tetrahedral }, tetrahedral { center 6, above 2, top 4, bottom 9, below 27, parity any, type tetrahedral }, tetrahedral { center 10, above 8, top 18, bottom 14, below 34, parity counterclockwise, 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 }, conformers { { x { { 3738, 10, -3 }, { -9128, 10, -4 }, { -33531, 10, -4 }, { 14664, 10, -4 }, { 28247, 10, -4 }, { 3718, 10, -4 }, { 31287, 10, -4 }, { 45179, 10, -4 }, { 3332, 10, -4 }, { 56064, 10, -4 }, { 39465, 10, -4 }, { 14797, 10, -4 }, { 12069, 10, -4 }, { 53515, 10, -4 }, { -7857, 10, -4 }, { -21084, 10, -4 }, { -2093, 10, -3 }, { 69898, 10, -4 }, { -33301, 10, -4 }, { -32904, 10, -4 }, { -45299, 10, -4 }, { -45015, 10, -4 }, { -57469, 10, -4 }, { -45471, 10, -4 }, { -57627, 10, -4 }, { 28724, 10, -4 }, { 5118, 10, -4 }, { 30893, 10, -4 }, { 24187, 10, -4 }, { 46969, 10, -4 }, { 45562, 10, -4 }, { 12617, 10, -4 }, { 1523, 10, -4 }, { 55765, 10, -4 }, { 13049, 10, -4 }, { 24065, 10, -4 }, { 6863, 10, -4 }, { 16196, 10, -4 }, { 1609, 10, -3 }, { 1383, 10, -4 }, { 54665, 10, -4 }, { 6064, 10, -3 }, { -9812, 10, -4 }, { -5297, 10, -4 }, { -8893, 10, -4 }, { 70769, 10, -4 }, { 71899, 10, -4 }, { 77697, 10, -4 }, { -3286, 10, -3 }, { -54245, 10, -4 }, { -66921, 10, -4 }, { -44927, 10, -4 }, { -66947, 10, -4 } }, y { { 20224, 10, -4 }, { 3791, 10, -4 }, { 16589, 10, -4 }, { 6828, 10, -4 }, { -102, 10, -4 }, { -3037, 10, -4 }, { -5366, 10, -4 }, { -11696, 10, -4 }, { -14887, 10, -4 }, { -1682, 10, -4 }, { 9212, 10, -4 }, { 1867, 10, -3 }, { 12109, 10, -4 }, { 3682, 10, -4 }, { -24499, 10, -4 }, { -3399, 10, -4 }, { -17211, 10, -4 }, { -8091, 10, -4 }, { 3339, 10, -4 }, { -24343, 10, -4 }, { -4042, 10, -4 }, { -1779, 10, -3 }, { 2683, 10, -4 }, { 22729, 10, -4 }, { 16289, 10, -4 }, { -837, 10, -3 }, { -675, 10, -3 }, { 2585, 10, -4 }, { -13114, 10, -4 }, { -15152, 10, -4 }, { -20557, 10, -4 }, { -20658, 10, -4 }, { -11623, 10, -4 }, { 675, 10, -3 }, { 15426, 10, -4 }, { 24459, 10, -4 }, { 25868, 10, -4 }, { 5508, 10, -4 }, { 22149, 10, -4 }, { 13181, 10, -4 }, { -4171, 10, -4 }, { 11673, 10, -4 }, { 13296, 10, -4 }, { -29581, 10, -4 }, { -32146, 10, -4 }, { -16638, 10, -4 }, { -11632, 10, -4 }, { -866, 10, -4 }, { -35006, 10, -4 }, { -23503, 10, -4 }, { -2659, 10, -4 }, { 3337, 10, -3 }, { 21637, 10, -4 } }, z { { -122, 10, -2 }, { 888, 10, -4 }, { 4401, 10, -4 }, { -302, 10, -3 }, { -267, 10, -3 }, { 913, 10, -4 }, { 11381, 10, -4 }, { 12199, 10, -4 }, { -8761, 10, -4 }, { 8099, 10, -4 }, { -713, 10, -3 }, { 6806, 10, -4 }, { -17238, 10, -4 }, { -5997, 10, -4 }, { -4815, 10, -4 }, { 108, 10, -4 }, { -2898, 10, -4 }, { 8977, 10, -4 }, { 1812, 10, -4 }, { -3689, 10, -4 }, { 825, 10, -4 }, { -1857, 10, -4 }, { 2594, 10, -4 }, { 6034, 10, -4 }, { 5239, 10, -4 }, { -985, 10, -3 }, { 11122, 10, -4 }, { 18903, 10, -4 }, { 14411, 10, -4 }, { 22453, 10, -4 }, { 5734, 10, -4 }, { -8719, 10, -4 }, { -19075, 10, -4 }, { 15133, 10, -4 }, { 17133, 10, -4 }, { 6854, 10, -4 }, { 4451, 10, -4 }, { -24955, 10, -4 }, { -18913, 10, -4 }, { -19426, 10, -4 }, { -13555, 10, -4 }, { -8336, 10, -4 }, { 4325, 10, -4 }, { 4563, 10, -4 }, { -12604, 10, -4 }, { 2182, 10, -4 }, { 19144, 10, -4 }, { 6351, 10, -4 }, { -5783, 10, -4 }, { -2574, 10, -4 }, { 1912, 10, -4 }, { 808, 10, -3 }, { 6626, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042A74CD00000001" }, { 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 { 889503, 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 { 45727, 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 { "10319926 262 18200863071734781986", "10411042 1 17910107247131221559", "10595046 47 18191589859533256060", "11315181 36 18335136522566418747", "11552529 35 17388271301346071795", "11578080 2 12894535199293026587", "11646440 116 17561372781325813689", "12107183 9 18047466721240768578", "12166972 35 17969777674233994031", "12236239 1 18333732437902094762", "12403259 415 17703790361802258907", "12403260 363 18270114746816838727", "12422481 6 18189049802794243046", "12596602 18 17603872242944678057", "12616971 3 17967533488885465148", "12633257 1 18411699880958882189", "12838862 33 18269824351605173441", "13073987 5 18264489662255778616", "13167823 11 18334575784516126922", "13177829 73 18413109441917121753", "13583140 156 17131826594760902102", "13590594 115 17458343026833748620", "13785724 45 17904200326541898018", "14251764 18 18334012809088021604", "14294032 229 18201155461278607809", "14466204 15 18343019965018796937", "14739800 52 18054506087230988608", "14790565 3 18409453617373670860", "14849402 71 18115309016239184492", "15021287 119 17676489436656152268", "15131766 46 16807592822380140117", "15142383 8 17385996226972252996", "15183329 4 18408044013454656820", "15238133 3 18413672413725415080", "15250474 111 18336538421351650778", "15461852 350 17346589811478287957", "15788980 27 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17896606266242629202", "4214541 1 18411701002029521473", "5104073 3 18335985379897629952", "513202 73 16951396625210762750", "5265222 85 18129386072045755598", "5385378 56 18129391397473282795", "559249 180 18410290306899092523", "573450 72 18410571812024788339", "59755656 215 18129951066045063134", "6328613 192 18337112358326910748", "67856867 119 18337107994387047260", "7226269 152 17918273129935213865", "9965369 4 18409727335475947138", "9981440 41 18411426098880924987" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49866, 10, -2 }, { 1492, 10, -2 }, { 236, 10, -2 }, { 11, 10, -1 }, { 602, 10, -2 }, { 28, 10, -2 }, { 14, 10, -2 }, { -172, 10, -2 }, { -386, 10, -2 }, { -241, 10, -2 }, { 2, 10, -1 }, { 116, 10, -2 }, { -17, 10, -2 }, { -179, 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 { 1086426, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 27, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 36, 5, 14, 32, 28, 37, 24, 35, 43, 34, 11, 30, 26, 29, 25, 3, 8, 19, 13, 38, 31, 33, 41, 27, 20, 42, 15, 18, 16, 22, 9, 4, 2, 12, 10, 21, 40, 17, 7, 23, 6, 39 } } } } }, 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 { "22", "1 -0.57", "11 0.45", "14 0.06", "15 0.14", "16 0.1", "17 -0.14", "19 0.31", "2 -0.87", "20 -0.15", "22 -0.15", "23 -0.15", "24 0.16", "25 -0.15", "3 -0.62", "43 0.4", "49 0.15", "5 0.06", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 0.37" } }, { 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 { 38, 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 { "9", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 acceptor", "3 4 12 13 hydrophobe", "6 16 17 19 20 21 22 rings", "6 2 6 9 15 16 17 rings", "6 3 19 21 23 24 25 rings", "6 5 7 8 10 11 14 rings" } } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }