PC-Compounds ::= { { id { id cid 1806251 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 12, 13, 13, 13, 13, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 21, 21, 22, 22, 22, 24, 25 }, aid2 { 11, 14, 19, 48, 19, 23, 14, 23, 43, 7, 8, 26, 27, 9, 28, 29, 10, 30, 31, 11, 12, 11, 32, 33, 14, 19, 15, 16, 17, 18, 20, 21, 34, 35, 36, 37, 38, 39, 40, 41, 42, 24, 44, 25, 45, 23, 24, 25, 46, 47 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 24633, 10, -4 }, { 1258, 10, -3 }, { 31157, 10, -4 }, { -214, 10, -3 }, { 4207, 10, -4 }, { 65607, 10, -4 }, { 53583, 10, -4 }, { 6512, 10, -3 }, { 40747, 10, -4 }, { 52536, 10, -4 }, { 40465, 10, -4 }, { 27564, 10, -4 }, { -60305, 10, -4 }, { 17874, 10, -4 }, { -45881, 10, -4 }, { -65857, 10, -4 }, { -68944, 10, -4 }, { -63641, 10, -4 }, { 24333, 10, -4 }, { -41836, 10, -4 }, { -36438, 10, -4 }, { -19223, 10, -4 }, { -4843, 10, -4 }, { -28348, 10, -4 }, { -22951, 10, -4 }, { 65705, 10, -4 }, { 74897, 10, -4 }, { 53141, 10, -4 }, { 55035, 10, -4 }, { 65299, 10, -4 }, { 74039, 10, -4 }, { 51345, 10, -4 }, { 53775, 10, -4 }, { -60181, 10, -4 }, { -65264, 10, -4 }, { -7638, 10, -3 }, { -68435, 10, -4 }, { -79506, 10, -4 }, { -65521, 10, -4 }, { -60772, 10, -4 }, { -5857, 10, -3 }, { -744, 10, -2 }, { 624, 10, -4 }, { -48974, 10, -4 }, { -39046, 10, -4 }, { -2537, 10, -3 }, { -1601, 10, -3 }, { 10553, 10, -4 } }, y { { -1708, 10, -3 }, { 25581, 10, -4 }, { 31128, 10, -4 }, { -23259, 10, -4 }, { -575, 10, -4 }, { 2071, 10, -4 }, { 10602, 10, -4 }, { -11966, 10, -4 }, { 2935, 10, -4 }, { -19673, 10, -4 }, { -10855, 10, -4 }, { 8397, 10, -4 }, { 3267, 10, -4 }, { -1376, 10, -4 }, { -519, 10, -4 }, { 3232, 10, -4 }, { -6687, 10, -4 }, { 17457, 10, -4 }, { 2242, 10, -3 }, { -12965, 10, -4 }, { 838, 10, -3 }, { -7529, 10, -4 }, { -11306, 10, -4 }, { -16511, 10, -4 }, { 4833, 10, -4 }, { 1146, 10, -4 }, { 7122, 10, -4 }, { 19572, 10, -4 }, { 13889, 10, -4 }, { -11041, 10, -4 }, { -17648, 10, -4 }, { -28525, 10, -4 }, { -23145, 10, -4 }, { 10142, 10, -4 }, { -6702, 10, -4 }, { 6289, 10, -4 }, { -16881, 10, -4 }, { -3752, 10, -4 }, { -7028, 10, -4 }, { 18334, 10, -4 }, { 25352, 10, -4 }, { 19511, 10, -4 }, { 8877, 10, -4 }, { -20081, 10, -4 }, { 18132, 10, -4 }, { -26214, 10, -4 }, { 11887, 10, -4 }, { 35153, 10, -4 } }, z { { -1225, 10, -4 }, { -4812, 10, -4 }, { 7052, 10, -4 }, { -1219, 10, -4 }, { -352, 10, -4 }, { -3241, 10, -4 }, { 1097, 10, -4 }, { 2971, 10, -4 }, { 267, 10, -4 }, { -1327, 10, -4 }, { -606, 10, -4 }, { 513, 10, -4 }, { 355, 10, -4 }, { -244, 10, -4 }, { 54, 10, -4 }, { 14936, 10, -4 }, { -7993, 10, -4 }, { -5335, 10, -4 }, { 1392, 10, -4 }, { 4882, 10, -4 }, { -5065, 10, -4 }, { -517, 10, -4 }, { -823, 10, -4 }, { 4595, 10, -4 }, { -5355, 10, -4 }, { -14177, 10, -4 }, { -368, 10, -4 }, { -5182, 10, -4 }, { 11463, 10, -4 }, { 13908, 10, -4 }, { 1, 10, -2 }, { 5024, 10, -4 }, { -1166, 10, -3 }, { 21278, 10, -4 }, { 19517, 10, -4 }, { 15203, 10, -4 }, { -4013, 10, -4 }, { -8016, 10, -4 }, { -18404, 10, -4 }, { -15879, 10, -4 }, { 334, 10, -4 }, { -4765, 10, -4 }, { 583, 10, -4 }, { 8933, 10, -4 }, { -9028, 10, -4 }, { 8454, 10, -4 }, { -9799, 10, -4 }, { -4102, 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 "001B8FAB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 735554, 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 { 45785, 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 { "10 15 17894915143579767792", "10411042 1 18195809554150778670", "10688039 33 18113618941827568036", "10763959 59 18186796981063639485", "11045977 3 18186523232864637971", "11089746 13 18411979174371547447", "11315181 36 18060419123731532371", "11405975 8 18410294752453897283", "11545043 162 17676778664169982891", "11578080 2 16986288725260282258", "11646440 116 18343866606273477088", "11719270 70 18272084964354354366", "12166972 35 18131631196668211081", "12236239 1 17703790314758201687", "12403259 415 18113607985191643277", "12516196 113 18272930514343579160", "12838862 33 18339907282730375944", "13167372 99 18202006491040175433", "13402501 40 18334574624800909316", "13533116 47 17703792466727195326", "14170010 4 18412542124414730488", "14251764 18 18409167709911615334", "14294032 229 16342041787908012409", "14341114 176 18335424560279661277", "14464042 87 17989212520790241768", "14849402 71 18340492260880754696", "14933364 13 18334860510788166967", "15142383 8 18113614569486972142", "15183329 4 18411419492450271698", "15196674 1 18338234989415143589", "15419008 47 17676199165976985637", "15483637 11 18122343475999360301", "15849732 13 17704069590843526150", "16087824 20 18338518538972471228", "17844677 252 18411705374849677693", "18335252 114 18341040836015914669", "18608769 82 17604158107415226539", "18681886 176 18272642463513774563", "20281389 69 18335138691799300713", "21033648 29 18270952557370767218", "21033650 10 14835309638820950011", "21267235 1 18338520742812426798", "21279426 13 18192428576451682972", "21315763 129 18411699885781084405", "21344244 181 13334733476220460816", "21792934 111 18340756067305469456", "21792961 116 18187362070417033094", "221357 26 18409726249102480812", "22224240 67 8502365612641994318", "23559900 14 18337105760913876105", "24771293 8 18057305379953615920", "2838139 119 18413385441454225317", "3004659 81 18333729126313939856", "3178227 256 18334868198848381019", "335352 9 18411138052424273214", "3411729 13 18265889349955650008", "350125 39 18409167701221674949", "3545911 37 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datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2797, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 15, 14, 10, 2, 6, 12, 9, 3, 8, 11, 5, 4, 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 { "26", "1 -0.08", "10 0.18", "11 -0.14", "12 -0.09", "13 0.14", "14 0.1", "15 -0.14", "19 0.81", "2 -0.65", "20 -0.15", "21 -0.15", "22 0.09", "23 0.54", "24 -0.15", "25 -0.15", "3 -0.57", "4 -0.57", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.5", "5 -0.49", "7 0.18", "9 -0.18" } }, { 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 { 58, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 2 3 19 anion", "4 13 16 17 18 hydrophobe", "5 1 9 11 12 14 rings", "6 15 20 21 22 24 25 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 25, 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 4 } } }