PC-Compounds ::= { { id { id cid 70661484 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 25, 49, 25, 4, 5, 12, 26, 7, 13, 27, 6, 10, 7, 8, 28, 29, 9, 30, 31, 11, 14, 32, 11, 33, 34, 35, 36, 15, 16, 17, 18, 37, 38, 39, 19, 40, 20, 41, 21, 42, 22, 43, 23, 25, 23, 44, 24, 45, 24, 46, 47, 48 }, order { single, single, double, 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, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 12, below 26, parity any, type tetrahedral }, tetrahedral { center 4, above 3, top 7, bottom 13, below 27, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 11, bottom 14, below 32, 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 }, conformers { { x { { -38329, 10, -4 }, { -54451, 10, -4 }, { 3534, 10, -4 }, { 10676, 10, -4 }, { 346, 10, -3 }, { 7665, 10, -4 }, { 11415, 10, -4 }, { 8412, 10, -4 }, { 738, 10, -4 }, { -633, 10, -4 }, { 3416, 10, -4 }, { -10313, 10, -4 }, { 24321, 10, -4 }, { 4329, 10, -4 }, { -20033, 10, -4 }, { -13327, 10, -4 }, { 25471, 10, -4 }, { 35673, 10, -4 }, { -32763, 10, -4 }, { -2606, 10, -3 }, { 37973, 10, -4 }, { 48176, 10, -4 }, { -35777, 10, -4 }, { 49325, 10, -4 }, { -429, 10, -2 }, { 9641, 10, -4 }, { 4899, 10, -4 }, { 2096, 10, -3 }, { 3788, 10, -4 }, { 1897, 10, -3 }, { 4211, 10, -4 }, { -10022, 10, -4 }, { 3931, 10, -4 }, { -11508, 10, -4 }, { 14094, 10, -4 }, { -2038, 10, -4 }, { 14952, 10, -4 }, { 2184, 10, -4 }, { -1485, 10, -4 }, { -17516, 10, -4 }, { -5863, 10, -4 }, { 16696, 10, -4 }, { 35211, 10, -4 }, { -28405, 10, -4 }, { 38868, 10, -4 }, { 57007, 10, -4 }, { -45635, 10, -4 }, { 59056, 10, -4 }, { -45236, 10, -4 } }, y { { -505, 10, -4 }, { -12992, 10, -4 }, { -2294, 10, -4 }, { -6101, 10, -4 }, { 12728, 10, -4 }, { 17594, 10, -4 }, { 6867, 10, -4 }, { 32121, 10, -4 }, { 40731, 10, -4 }, { 21236, 10, -4 }, { 35922, 10, -4 }, { -8352, 10, -4 }, { -1237, 10, -3 }, { 55485, 10, -4 }, { -5759, 10, -4 }, { -1651, 10, -3 }, { -26186, 10, -4 }, { -4299, 10, -4 }, { -11322, 10, -4 }, { -2207, 10, -3 }, { -31931, 10, -4 }, { -10044, 10, -4 }, { -19479, 10, -4 }, { -2386, 10, -3 }, { -8612, 10, -4 }, { -5453, 10, -4 }, { -13476, 10, -4 }, { 8723, 10, -4 }, { 653, 10, -3 }, { 35078, 10, -4 }, { 33887, 10, -4 }, { 39673, 10, -4 }, { 17507, 10, -4 }, { 20593, 10, -4 }, { 37062, 10, -4 }, { 42147, 10, -4 }, { 57241, 10, -4 }, { 58913, 10, -4 }, { 61667, 10, -4 }, { 618, 10, -4 }, { -18624, 10, -4 }, { -32574, 10, -4 }, { 6516, 10, -4 }, { -28419, 10, -4 }, { -42686, 10, -4 }, { -3757, 10, -4 }, { -23906, 10, -4 }, { -2833, 10, -3 }, { 126, 10, -3 } }, z { { 21021, 10, -4 }, { 10981, 10, -4 }, { -6066, 10, -4 }, { 7284, 10, -4 }, { -5682, 10, -4 }, { 6048, 10, -4 }, { 15712, 10, -4 }, { 9345, 10, -4 }, { -91, 10, -3 }, { -17249, 10, -4 }, { -15285, 10, -4 }, { -7407, 10, -4 }, { 4781, 10, -4 }, { 696, 10, -4 }, { 2257, 10, -4 }, { -18314, 10, -4 }, { 3235, 10, -4 }, { 4034, 10, -4 }, { 1014, 10, -4 }, { -19558, 10, -4 }, { 94, 10, -3 }, { 174, 10, -3 }, { -9894, 10, -4 }, { 19, 10, -3 }, { 11086, 10, -4 }, { -14634, 10, -4 }, { 13035, 10, -4 }, { 20694, 10, -4 }, { 23599, 10, -4 }, { 9694, 10, -4 }, { 19319, 10, -4 }, { 1068, 10, -4 }, { -26487, 10, -4 }, { -18482, 10, -4 }, { -1759, 10, -3 }, { -22479, 10, -4 }, { -1311, 10, -4 }, { 10873, 10, -4 }, { -6224, 10, -4 }, { 10677, 10, -4 }, { -25924, 10, -4 }, { 3766, 10, -4 }, { 4791, 10, -4 }, { -28052, 10, -4 }, { -277, 10, -4 }, { 1067, 10, -4 }, { -11047, 10, -4 }, { -162, 10, -3 }, { 2776, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436356C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 643987, 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 { 35644, 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 { "10764073 3 16268012683316264214", "11578080 2 17700943661889794240", "11621639 179 11307618931789971435", "11640471 11 17767404952543788269", "11725454 13 13326574021261927215", "11991303 11 17395583791966787276", "121448 382 8213846090216723399", "12156800 1 17835834934929288716", "12160290 23 17685461305356844396", "12166972 35 18201423823429805911", "12422481 6 17911539596362566059", "12553582 1 18339067238245438426", "12633257 1 16988560191096849467", "12643181 29 17044858219557219894", "12714826 92 18197202660382555466", "12788726 201 17902772090500183443", "13004483 165 18339636720500751666", "13009979 54 17917152822461087379", "13134695 92 18409453617447517325", "133893 2 18050556636624912847", "13533116 47 18119814857770840275", "13583140 156 18334576876319041619", "13681431 1 18189324826830386204", "13690498 29 18054521214490804190", "13965767 371 17267256538994595923", "14363568 33 18264210373117092221", "14713325 29 17977384932771622702", "14790565 3 17977947118269124144", "14955137 171 18339940293047556014", "15664445 248 18198924654768882196", "15842332 3 17771062984721898959", "17980427 23 17203322347379078487", "1813 80 18340217327260074638", "18785283 64 17973446795331535226", "19319366 153 17334494299311044903", "20101258 96 18338515223510328712", "20197701 30 10231746769397013164", "20600515 1 17632305561798670478", "20739085 24 18341898523509585850", "21033648 29 17774144722567121659", "21041028 32 18408327678801735373", "21049683 271 18042700557557026644", "21120745 212 18192452791704592876", "21133410 90 17560788902525072449", "21330990 113 17700993045270795054", "21641784 216 18187943724841882564", "2255824 54 18051967310196323406", "22849341 161 18340499927575868531", "22907989 373 18194673766553442476", "22950370 63 18412266125289746226", "23559900 14 18264478671851881643", "23566358 27 18121783004505286767", "23598288 3 17905035959573286938", "25147074 1 17773315854146068639", "25222932 49 14755296228005941399", "283562 15 18115871793892390546", "3380486 145 18197190659874243428", "352729 6 17335613112526902842", "3759504 43 17474946524523004796", "4409770 3 17980189786517179036", "474 4 17762330718997653857", "513202 73 18050580542471618962", "59444896 2 17838382658459731384", "621550 5 17748829613846030999", "6786 2 17041760890103473181", "6823239 73 15575281029387371571", "6992083 37 18202281394664214263", "70251023 43 18263911302392755271", "7097593 13 18129376158675965899", "7164475 11 18265333915957177942", "79837 15 17402890021312058584", "81228 2 17974540551777344620", "9981440 41 16977539606016581674" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50275, 10, -2 }, { 792, 10, -2 }, { 559, 10, -2 }, { 162, 10, -2 }, { 2, 10, -2 }, { 986, 10, -2 }, { -19, 10, -2 }, { -1069, 10, -2 }, { 26, 10, -1 }, { 157, 10, -2 }, { -11, 10, -1 }, { -159, 10, -2 }, { -1, 10, -2 }, { -28, 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 { 1098284, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 274, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 36, 3, 41, 22, 20, 15, 47, 35, 45, 1, 38, 31, 4, 40, 19, 21, 25, 14, 12, 37, 17, 5, 30, 24, 53, 6, 48, 55, 11, 23, 33, 34, 44, 56, 32, 49, 51, 50, 16, 27, 26, 18, 8, 39, 57, 54, 52, 7, 46, 9, 13, 29, 28, 10, 42, 43 } } } } }, 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 -0.65", "10 0.14", "12 -0.14", "13 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.63", "3 0.28", "4 0.14", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.5", "5 -0.28", "6 -0.28", "7 0.14", "8 0.14" } }, { 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 { 44, 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 1 acceptor", "1 2 acceptor", "3 1 2 25 anion", "5 3 4 5 6 7 rings", "6 12 15 16 19 20 23 rings", "6 13 17 18 21 22 24 rings", "6 5 6 8 9 10 11 rings" } } }, count { heavy-atom 25, 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 1 } } }