PC-Compounds ::= { { id { id cid 62871921 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 10, 19, 14, 6, 14, 23, 16, 17, 17, 20, 31, 7, 9, 8, 12, 10, 21, 11, 22, 11, 24, 25, 26, 27, 14, 15, 16, 18, 28, 29, 18, 30, 32, 33, 34, 35, 36, 37 }, order { single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, 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 }, conformers { { x { { -5915, 10, -3 }, { 2569, 10, -4 }, { -3767, 10, -4 }, { 42542, 10, -4 }, { 59907, 10, -4 }, { -17721, 10, -4 }, { -25349, 10, -4 }, { -39271, 10, -4 }, { -24015, 10, -4 }, { -45565, 10, -4 }, { -37937, 10, -4 }, { -18875, 10, -4 }, { 19645, 10, -4 }, { 5284, 10, -4 }, { 23777, 10, -4 }, { 29333, 10, -4 }, { 46182, 10, -4 }, { 37281, 10, -4 }, { -64924, 10, -4 }, { 70054, 10, -4 }, { -4532, 10, -3 }, { -1888, 10, -3 }, { 115, 10, -4 }, { -42188, 10, -4 }, { -12868, 10, -4 }, { -12534, 10, -4 }, { -26289, 10, -4 }, { 16874, 10, -4 }, { 26798, 10, -4 }, { 4058, 10, -3 }, { 62184, 10, -4 }, { -75794, 10, -4 }, { -62617, 10, -4 }, { -62104, 10, -4 }, { 79861, 10, -4 }, { 70352, 10, -4 }, { 68487, 10, -4 } }, y { { 13, 10, -4 }, { 19558, 10, -4 }, { -2996, 10, -4 }, { 9781, 10, -4 }, { -6037, 10, -4 }, { -2394, 10, -4 }, { -1398, 10, -3 }, { -13171, 10, -4 }, { 1, 10, 0 }, { -777, 10, -4 }, { 10808, 10, -4 }, { -27388, 10, -4 }, { 3797, 10, -4 }, { 763, 10, -3 }, { -8766, 10, -4 }, { 12628, 10, -4 }, { -2526, 10, -4 }, { -12066, 10, -4 }, { 13002, 10, -4 }, { 2887, 10, -4 }, { -22134, 10, -4 }, { 19424, 10, -4 }, { -12291, 10, -4 }, { 20741, 10, -4 }, { -2963, 10, -3 }, { -27778, 10, -4 }, { -35398, 10, -4 }, { -1614, 10, -3 }, { 22575, 10, -4 }, { -21824, 10, -4 }, { -15871, 10, -4 }, { 11761, 10, -4 }, { 17518, 10, -4 }, { 1948, 10, -3 }, { -1915, 10, -4 }, { 11998, 10, -4 }, { 5645, 10, -4 } }, z { { 92, 10, -3 }, { -2284, 10, -4 }, { -316, 10, -4 }, { 3745, 10, -4 }, { -247, 10, -4 }, { 12, 10, -4 }, { 1482, 10, -4 }, { 1787, 10, -4 }, { -1151, 10, -4 }, { 623, 10, -4 }, { -847, 10, -4 }, { 2751, 10, -4 }, { -1193, 10, -4 }, { -1406, 10, -4 }, { -5488, 10, -4 }, { 3291, 10, -4 }, { -509, 10, -4 }, { -5171, 10, -4 }, { -326, 10, -4 }, { 4325, 10, -4 }, { 2929, 10, -4 }, { -2379, 10, -4 }, { 878, 10, -4 }, { -1817, 10, -4 }, { -6127, 10, -4 }, { 11671, 10, -4 }, { 3717, 10, -4 }, { -9468, 10, -4 }, { 6828, 10, -4 }, { -8584, 10, -4 }, { -1246, 10, -4 }, { 118, 10, -4 }, { -10034, 10, -4 }, { 8044, 10, -4 }, { 3574, 10, -4 }, { -1739, 10, -4 }, { 14804, 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 "03BF597100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 802262, 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 { 35521, 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 18201707489135146040", "10968037 39 18411419518241206901", "11045977 3 18201717401307644200", "11089746 13 17131829884637071168", "11315181 36 17846784030674422720", "12236239 1 17313388936912206470", "12516196 113 17918273156010985304", "12838862 33 18336528461501144373", "13402501 40 18412827971177590126", "13533116 47 17274824593456056894", "14251764 18 18411418422971759751", "14341114 176 18412267267882487160", "14617045 38 18334862692848194930", "15042514 8 18190467250236455139", "15099037 51 18408605864292141015", "15196674 1 18338800121053786703", "15375358 24 18272092703257193615", "17492 89 17974292332785368891", "1813 80 17095525097504427676", "19141452 34 18411138065077163783", "19489759 90 14333412238123133731", "200 152 17561081397347691506", "20645477 56 18408039619940580493", "20645477 70 17703515389548764782", "20681677 155 18260546740243774714", "21267235 1 18408893944300850803", "21279426 13 18195529181824732757", "2215653 11 18273217469382139767", "22224240 67 17274814762697649742", "23035841 295 18259983765253583914", "23402539 116 18343578551976353565", "23559900 14 18343014536264680272", "23622692 118 17985538094827951295", "26918003 58 18273215313519417010", "3004659 81 18260551121795932636", "335352 9 18409448098667730429", "347723 3 16732702744496721144", "34934 24 18410852157356892142", "3545911 37 18412545405352837732", "4073 2 18115310098311772466", "4214541 1 18410856577004346545", "4325135 7 18114186346152302444", "4463277 17 18409730673219462948", "5104073 3 18338801237724003609", "5385378 56 18191311486066362611", "542803 24 17095243631048994822", "54446538 1 11024106555985283690", "559249 180 18408882962507727587", "59755656 215 18409732815817469111", "59755656 520 16660362593081895803", "67856867 119 18189620617281644108", "7226269 152 18202284676224924833", "9709674 26 18266180723892759923" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38491, 10, -2 }, { 1558, 10, -2 }, { 186, 10, -2 }, { 66, 10, -2 }, { 651, 10, -2 }, { 73, 10, -2 }, { 1, 10, -2 }, { -214, 10, -2 }, { -119, 10, -2 }, { -13, 10, -1 }, { -7, 10, -2 }, { 17, 10, -2 }, { 3, 10, -2 }, { 56, 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 { 817084, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2144, 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 { 2, 14, 8, 5, 12, 10, 13, 11, 9, 4, 1, 3, 7, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.36", "10 0.08", "11 -0.15", "12 0.14", "13 0.09", "14 0.54", "15 -0.15", "16 0.16", "17 0.41", "18 -0.15", "19 0.28", "2 -0.57", "20 0.37", "21 0.15", "22 0.15", "23 0.37", "24 0.15", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "31 0.4", "4 -0.62", "5 -0.87", "6 0.12", "7 -0.14", "8 -0.15", "9 -0.15" } }, { 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 acceptor", "1 2 acceptor", "1 3 donor", "1 5 donor", "3 4 5 17 cation", "6 4 13 15 16 17 18 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 20, 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 7 } } }