PC-Compounds ::= { { id { id cid 43298352 }, 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 }, element { cl, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 14, 14, 15, 15, 16, 17 }, aid2 { 16, 12, 9, 10, 27, 12, 13, 29, 6, 7, 9, 18, 8, 19, 20, 8, 21, 22, 23, 24, 25, 26, 11, 12, 28, 13, 14, 15, 16, 30, 17, 31, 17, 32 }, order { 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, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 11, bottom 12, below 28, 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 }, conformers { { x { { -42363, 10, -4 }, { 9963, 10, -4 }, { 10132, 10, -4 }, { -12156, 10, -4 }, { 33763, 10, -4 }, { 47635, 10, -4 }, { 4003, 10, -3 }, { 5361, 10, -3 }, { 22792, 10, -4 }, { -297, 10, -4 }, { -14179, 10, -4 }, { 315, 10, -4 }, { -20687, 10, -4 }, { -20693, 10, -4 }, { -33683, 10, -4 }, { -33873, 10, -4 }, { -40306, 10, -4 }, { 30924, 10, -4 }, { 49371, 10, -4 }, { 50576, 10, -4 }, { 36604, 10, -4 }, { 39564, 10, -4 }, { 55967, 10, -4 }, { 62219, 10, -4 }, { 21611, 10, -4 }, { 25829, 10, -4 }, { 7504, 10, -4 }, { 489, 10, -4 }, { -14732, 10, -4 }, { -15668, 10, -4 }, { -38617, 10, -4 }, { -50559, 10, -4 } }, y { { 28096, 10, -4 }, { -25967, 10, -4 }, { 3407, 10, -4 }, { -21849, 10, -4 }, { 1001, 10, -3 }, { 9716, 10, -4 }, { 1848, 10, -4 }, { 7895, 10, -4 }, { 2802, 10, -4 }, { -3761, 10, -4 }, { 17, 10, -3 }, { -18582, 10, -4 }, { -10868, 10, -4 }, { 12314, 10, -4 }, { -10312, 10, -4 }, { 13147, 10, -4 }, { 1933, 10, -4 }, { 20202, 10, -4 }, { 114, 10, -3 }, { 18859, 10, -4 }, { 4416, 10, -4 }, { -9038, 10, -4 }, { 17331, 10, -4 }, { 1205, 10, -4 }, { 7689, 10, -4 }, { -7534, 10, -4 }, { 1323, 10, -3 }, { -2981, 10, -4 }, { -30974, 10, -4 }, { 209, 10, -2 }, { -18969, 10, -4 }, { 2685, 10, -4 } }, z { { 872, 10, -4 }, { 4528, 10, -4 }, { 155, 10, -4 }, { -2244, 10, -4 }, { -339, 10, -4 }, { 641, 10, -3 }, { -11834, 10, -4 }, { -77, 10, -2 }, { 7353, 10, -4 }, { 7314, 10, -4 }, { 3215, 10, -4 }, { 3236, 10, -4 }, { -2269, 10, -4 }, { 4319, 10, -4 }, { -6885, 10, -4 }, { -286, 10, -4 }, { -5845, 10, -4 }, { -3335, 10, -4 }, { 13018, 10, -4 }, { 1163, 10, -3 }, { -21893, 10, -4 }, { -10604, 10, -4 }, { -12753, 10, -4 }, { -8403, 10, -4 }, { 1711, 10, -3 }, { 9323, 10, -4 }, { -723, 10, -4 }, { 18227, 10, -4 }, { -5814, 10, -4 }, { 8656, 10, -4 }, { -11147, 10, -4 }, { -9396, 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 "0294AE3000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 456617, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3561, 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 { "10382601 240 17750798744323173592", "10498660 4 18411413977760359817", "10681291 71 18339369569588210625", "10726558 24 18410576171358565018", "10756046 5 18200593584027806639", "11046707 91 10159699088101588241", "11370993 144 13624074375562579036", "12173636 292 18337949124939515804", "12236239 1 17676762163121733576", "12251169 10 10737280247148883546", "12390115 104 18200887175650669345", "12788726 201 17173509248648959442", "12916748 109 18410014376814539504", "13464514 151 18270404884183493895", "13540713 5 18196353846343954635", "14123255 52 18409729525951641433", "15375358 24 18130507543788457604", "16945 1 18269816749301621187", "17870717 6 17987535821761346532", "1813 80 12463298045902096472", "18186145 218 17989487445931036088", "200 152 14907908180142850872", "20300324 65 18202280346570543517", "20645476 183 18041275586161235058", "20645477 56 18341617052754015520", "20645477 70 16773810194899847492", "20871999 31 18340773740494745692", "21524375 3 18187361038690900098", "21637258 2 14764338397348135711", "23366157 5 17970906657078671842", "23402539 116 18342171176866258628", "23557571 272 18202291324338348541", "23559900 14 18131071550483383408", "25147074 1 18267286665561292763", "2838139 119 16662021734985390767", "32948 21 18341337725851699180", "4028521 119 18272652346175370096", "474 4 17894915113488655272", "4990 188 17988926665210314500", "5283173 99 18272930548946586624", "559249 180 18412260606757567018", "573450 72 18335688477920566346", "633830 44 17968377849254275514", "76465 3 9583219648875657185", "8863177 126 12102120584197721877", "9709674 26 18201164364133785614", "9981440 41 18335416872193665987" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33589, 10, -2 }, { 1015, 10, -2 }, { 237, 10, -2 }, { 91, 10, -2 }, { 89, 10, -1 }, { 33, 10, -2 }, { 8, 10, -2 }, { -654, 10, -2 }, { 23, 10, -1 }, { -226, 10, -2 }, { -18, 10, -2 }, { 51, 10, -2 }, { -1, 10, -2 }, { -39, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 711354, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1911, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 15, 42, 35, 17, 33, 16, 4, 37, 41, 26, 38, 28, 12, 8, 40, 19, 3, 5, 23, 11, 9, 31, 34, 30, 6, 32, 21, 10, 24, 22, 2, 18, 20, 14, 39, 27, 25, 13, 7, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.18", "10 0.47", "11 -0.14", "12 0.57", "13 0.12", "14 -0.15", "15 -0.15", "16 0.18", "17 -0.15", "2 -0.57", "27 0.36", "29 0.37", "3 -0.9", "30 0.15", "31 0.15", "32 0.15", "4 -0.55", "9 0.27" } }, { 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 { 42, 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 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "4 5 6 7 8 rings", "5 4 10 11 12 13 rings", "6 11 13 14 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }