PC-Compounds ::= { { id { id cid 54736038 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 10, 38, 11, 16, 42, 8, 11, 13, 6, 7, 24, 25, 10, 11, 12, 26, 27, 9, 14, 10, 15, 16, 28, 29, 19, 20, 17, 30, 18, 31, 32, 33, 18, 34, 35, 21, 36, 22, 37, 23, 39, 23, 40, 41 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { 16547, 10, -4 }, { 7832, 10, -4 }, { 70003, 10, -4 }, { -9619, 10, -4 }, { 27166, 10, -4 }, { 13091, 10, -4 }, { 34806, 10, -4 }, { -14092, 10, -4 }, { -5119, 10, -4 }, { 8696, 10, -4 }, { 3619, 10, -4 }, { 49147, 10, -4 }, { -19058, 10, -4 }, { -269, 10, -2 }, { -9373, 10, -4 }, { 56846, 10, -4 }, { -30954, 10, -4 }, { -22226, 10, -4 }, { -30113, 10, -4 }, { -1719, 10, -3 }, { -39301, 10, -4 }, { -26376, 10, -4 }, { -37432, 10, -4 }, { 32663, 10, -4 }, { 26944, 10, -4 }, { 29843, 10, -4 }, { 34979, 10, -4 }, { 54413, 10, -4 }, { 49166, 10, -4 }, { -34053, 10, -4 }, { -2694, 10, -4 }, { 52042, 10, -4 }, { 57519, 10, -4 }, { -40915, 10, -4 }, { -25315, 10, -4 }, { -31656, 10, -4 }, { -8675, 10, -4 }, { 25704, 10, -4 }, { -4789, 10, -3 }, { -24932, 10, -4 }, { -44582, 10, -4 }, { 74673, 10, -4 } }, y { { -30007, 10, -4 }, { 16724, 10, -4 }, { 15475, 10, -4 }, { 2398, 10, -4 }, { -228, 10, -3 }, { -6207, 10, -4 }, { 2894, 10, -4 }, { -10997, 10, -4 }, { -21621, 10, -4 }, { -18812, 10, -4 }, { 5342, 10, -4 }, { 6551, 10, -4 }, { 13171, 10, -4 }, { -13963, 10, -4 }, { -34853, 10, -4 }, { 12152, 10, -4 }, { -27116, 10, -4 }, { -37582, 10, -4 }, { 13241, 10, -4 }, { 23579, 10, -4 }, { 23721, 10, -4 }, { 34059, 10, -4 }, { 3413, 10, -3 }, { -10595, 10, -4 }, { 5387, 10, -4 }, { 11695, 10, -4 }, { -4772, 10, -4 }, { -2236, 10, -4 }, { 13938, 10, -4 }, { -6154, 10, -4 }, { -4329, 10, -3 }, { 21201, 10, -4 }, { 4765, 10, -4 }, { -29124, 10, -4 }, { -47834, 10, -4 }, { 5303, 10, -4 }, { 23625, 10, -4 }, { -27376, 10, -4 }, { 23795, 10, -4 }, { 42155, 10, -4 }, { 42292, 10, -4 }, { 19011, 10, -4 } }, z { { 6721, 10, -4 }, { 6906, 10, -4 }, { -5959, 10, -4 }, { 1164, 10, -4 }, { 10045, 10, -4 }, { 6405, 10, -4 }, { -2078, 10, -4 }, { -1394, 10, -4 }, { 645, 10, -4 }, { 483, 10, -3 }, { 467, 10, -3 }, { 1709, 10, -4 }, { 56, 10, -3 }, { -6492, 10, -4 }, { -1696, 10, -4 }, { -10169, 10, -4 }, { -8819, 10, -4 }, { -6307, 10, -4 }, { 9065, 10, -4 }, { -8536, 10, -4 }, { 8476, 10, -4 }, { -9125, 10, -4 }, { -619, 10, -4 }, { 14572, 10, -4 }, { 17902, 10, -4 }, { -6335, 10, -4 }, { -993, 10, -3 }, { 564, 10, -3 }, { 9822, 10, -4 }, { -8915, 10, -4 }, { -101, 10, -4 }, { -14025, 10, -4 }, { -1822, 10, -3 }, { -12651, 10, -4 }, { -8104, 10, -4 }, { 16331, 10, -4 }, { -15292, 10, -4 }, { 8483, 10, -4 }, { 15122, 10, -4 }, { -16219, 10, -4 }, { -1077, 10, -4 }, { -13721, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034334A600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 806346, 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 { 35544, 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 { "10165383 225 18270972258312504985", "10411042 1 17834396000668878114", "10493431 412 18411423869117398505", "10871710 139 18335422408347967879", "10967382 1 17261018928031571987", "1100329 8 18267022950411319161", "11101153 10 17976263761988419812", "12107183 9 18118673328598833458", "12390115 104 18271537415514879008", "12553582 1 18194105542111740379", "12788726 201 18264198270036629762", "12954195 1 18271810154870682342", "13140716 1 17978210979389366259", "13540713 5 18263627516338777530", "13583140 156 16591387849090696411", "138480 1 16899332340153758123", "14251764 75 18125168129876480441", "14508225 48 18053093210129364663", "1454969 45 18410294693026085265", "14713325 29 18336553810245541066", "14790565 3 18053672369258413992", "15230672 131 18265340513343969118", "15289351 153 17828775277346502668", "15463212 79 18333445439581682456", "15842332 3 17969200322986281778", "16087824 20 18411135867050992215", "16945 1 18268411577251312467", "17134986 127 18050284769442732638", "18785283 64 17761212116181952099", "19591789 44 18196932171979615259", "20101258 96 18119541082772880768", "20871999 31 18342175605051140308", "21033650 10 18263667168146143564", "21120745 212 18121791778975474221", "21236236 1 18341051908330489322", "22122407 14 15502366868509811230", "2255824 54 17550099260925473043", "22907989 373 18263904657429034647", "23227448 37 18410859871476884772", "2334 1 17618204548590325379", "23557571 272 18130797801809979364", "23559900 14 18053939838931873544", "238 59 16963190944924436117", "25147074 1 18187912981339662778", "2748010 2 18124874564956656227", "283562 15 18265325282287254306", "350125 39 18411700997940549145", "3610482 184 17969244351107502900", "3729539 64 17621625820917797110", "394222 165 17972033630869120808", "458136 41 17982454798104051481", "5048184 11 18338232661474459872", "5252454 2 18339638936873012832", "5283173 99 18341896355268714608", "59554788 170 17982164827407618578", "59755656 520 17916607348571111072", "6034566 193 18335135337446128541", "6327066 14 18262514788769733612", "633830 44 17556862417051494437", "7808743 9 18409448077203754952", "81228 2 18194949950024936091" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45074, 10, -2 }, { 943, 10, -2 }, { 497, 10, -2 }, { 1, 10, 0 }, { 1972, 10, -2 }, { 203, 10, -2 }, { 2, 10, -2 }, { -867, 10, -2 }, { 209, 10, -2 }, { -606, 10, -2 }, { 101, 10, -2 }, { -1, 10, -2 }, { -18, 10, -2 }, { -138, 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 { 972679, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2454, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 9, 11, 8, 10, 5, 3, 7, 4, 2, 6, 14, 13 } } } } }, 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 -0.53", "10 0.05", "11 0.62", "13 0.12", "14 -0.15", "15 -0.15", "16 0.28", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.68", "30 0.15", "31 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.45", "39 0.15", "4 -0.29", "40 0.15", "41 0.15", "42 0.4", "5 0.14", "6 -0.12", "8 0.12", "9 0.03" } }, { 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 { 5, 10, 0 } }, { 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 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "6 13 19 20 21 22 23 rings", "6 4 6 8 9 10 11 rings", "6 8 9 14 15 17 18 rings" } } }, count { heavy-atom 23, 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 3 } } }