PC-Compounds ::= { { id { id cid 70569953 }, 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 }, element { cl, f, f, f, o, o, o, o, o, o, n, 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 }, charge { { aid 9, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 9, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 20, 21, 22, 22, 23, 24, 26, 26, 26, 28, 28, 28 }, aid2 { 21, 27, 27, 27, 14, 18, 25, 28, 19, 25, 11, 11, 13, 13, 16, 19, 15, 16, 17, 17, 25, 29, 30, 21, 22, 26, 23, 24, 27, 23, 24, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { -26418, 10, -4 }, { -55658, 10, -4 }, { -58678, 10, -4 }, { -66167, 10, -4 }, { -6009, 10, -4 }, { 3723, 10, -3 }, { 23859, 10, -4 }, { 50813, 10, -4 }, { 48122, 10, -4 }, { 41155, 10, -4 }, { 39705, 10, -4 }, { 16541, 10, -4 }, { 28017, 10, -4 }, { 5146, 10, -4 }, { 28059, 10, -4 }, { 5105, 10, -4 }, { 16623, 10, -4 }, { -18175, 10, -4 }, { 16091, 10, -4 }, { -42481, 10, -4 }, { -28459, 10, -4 }, { -20043, 10, -4 }, { -40613, 10, -4 }, { -32198, 10, -4 }, { 39848, 10, -4 }, { 5997, 10, -4 }, { -55476, 10, -4 }, { 48064, 10, -4 }, { -37, 10, -2 }, { 16561, 10, -4 }, { -12176, 10, -4 }, { -48672, 10, -4 }, { -33458, 10, -4 }, { 11224, 10, -4 }, { 1067, 10, -4 }, { -1529, 10, -4 }, { 51417, 10, -4 }, { 56302, 10, -4 }, { 44464, 10, -4 } }, y { { 1706, 10, -4 }, { 1837, 10, -4 }, { -13958, 10, -4 }, { 6011, 10, -4 }, { 13126, 10, -4 }, { 25608, 10, -4 }, { -35315, 10, -4 }, { 14555, 10, -4 }, { -16638, 10, -4 }, { -13563, 10, -4 }, { -1235, 10, -3 }, { -13259, 10, -4 }, { -5834, 10, -4 }, { 6909, 10, -4 }, { 7964, 10, -4 }, { -6888, 10, -4 }, { 14336, 10, -4 }, { 9661, 10, -4 }, { -27699, 10, -4 }, { 2883, 10, -4 }, { 4275, 10, -4 }, { 11653, 10, -4 }, { 887, 10, -4 }, { 8267, 10, -4 }, { 16089, 10, -4 }, { -33771, 10, -4 }, { -737, 10, -4 }, { 34245, 10, -4 }, { -12828, 10, -4 }, { 25085, 10, -4 }, { 15937, 10, -4 }, { -3316, 10, -4 }, { 9921, 10, -4 }, { -40446, 10, -4 }, { -25969, 10, -4 }, { -39305, 10, -4 }, { 39927, 10, -4 }, { 28405, 10, -4 }, { 41241, 10, -4 } }, z { { 33094, 10, -4 }, { -23229, 10, -4 }, { -8595, 10, -4 }, { -4657, 10, -4 }, { 14061, 10, -4 }, { -10467, 10, -4 }, { 6555, 10, -4 }, { 4475, 10, -4 }, { 3008, 10, -4 }, { -17581, 10, -4 }, { -5206, 10, -4 }, { 2497, 10, -4 }, { -277, 10, -4 }, { 9352, 10, -4 }, { 1767, 10, -4 }, { 7311, 10, -4 }, { 6581, 10, -4 }, { 8425, 10, -4 }, { 499, 10, -4 }, { -3465, 10, -4 }, { 16158, 10, -4 }, { -5253, 10, -4 }, { 10213, 10, -4 }, { -11198, 10, -4 }, { -1016, 10, -4 }, { -9155, 10, -4 }, { -9826, 10, -4 }, { -14069, 10, -4 }, { 9648, 10, -4 }, { 8245, 10, -4 }, { -11408, 10, -4 }, { 16189, 10, -4 }, { -21862, 10, -4 }, { -16057, 10, -4 }, { -15021, 10, -4 }, { -3486, 10, -4 }, { -5342, 10, -4 }, { -18278, 10, -4 }, { -21658, 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 "0434CFE100000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 926407, 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 { 40681, 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 { "10366900 7 17968667016295542155", "11069576 57 18129369415582852975", "11135609 187 18342174530877371713", "12236239 1 17704072867597715121", "12788726 201 16988849371872039171", "13583140 156 17603307059671443162", "1361 2 18262234533885027157", "13673619 4 13110697067631348385", "13836976 161 18413105048392652318", "13911987 19 18264783231739958948", "15183329 4 18058157346936022517", "15537594 2 17846212311152280471", "15842332 3 17773611420493311257", "17138139 8 17701518831056905399", "19319366 153 18271232893965425062", "20028762 73 17988922215772772878", "20645477 70 18408321055866875338", "21344244 181 17560254620902832262", "21857420 4 13139337812648230077", "23522609 53 17987257619909301593", "23557571 272 16588891021804062235", "23559900 14 16515974674651224354", "238 59 18335136441009935331", "25147074 1 17987807302243995809", "3004659 81 18271803484469967047", "341906 21 15647059286667218396", "3472631 163 15140972750804534879", "34797466 226 18113335345247633325", "4098825 35 18336259030293499589", "46194498 28 18261108539293536973", "463206 1 18201709678977986527", "484989 97 18268999846348277274", "6327066 14 17972321982701265676", "633830 44 18056509229696053728", "7970288 3 16630232676399565991" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51608, 10, -2 }, { 128, 10, -1 }, { 316, 10, -2 }, { 189, 10, -2 }, { 104, 10, -1 }, { 175, 10, -2 }, { 85, 10, -2 }, { -352, 10, -2 }, { -585, 10, -2 }, { -573, 10, -2 }, { -101, 10, -2 }, { 233, 10, -2 }, { -32, 10, -2 }, { -9, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1106807, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2888, 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 { 4, 37, 60, 63, 31, 41, 59, 56, 26, 55, 53, 51, 35, 46, 18, 48, 61, 27, 32, 25, 52, 45, 62, 39, 54, 43, 44, 34, 57, 11, 42, 47, 58, 30, 24, 16, 7, 17, 49, 40, 28, 29, 14, 23, 21, 19, 50, 6, 36, 13, 15, 20, 1, 5, 9, 38, 2, 22, 10, 3, 8, 33, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.18", "10 -0.52", "11 0.91", "12 0.09", "13 0.13", "14 0.08", "15 0.09", "16 -0.15", "17 -0.15", "18 0.08", "19 0.42", "2 -0.34", "20 -0.14", "21 0.18", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.63", "26 0.06", "27 1.16", "28 0.28", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.34", "5 -0.17", "6 -0.43", "7 -0.57", "8 -0.57", "9 -0.52" } }, { 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 { 7, 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 { "8", "1 10 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "1 9 anion", "6 12 13 14 15 16 17 rings", "6 18 20 21 22 23 24 rings" } } }, count { heavy-atom 28, 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 } } }