PC-Compounds ::= { { id { id cid 45885711 }, 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 { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 13, 14, 7, 13, 24, 14, 29, 30, 15, 19, 7, 8, 9, 10, 14, 20, 21, 11, 22, 12, 23, 12, 25, 26, 15, 16, 17, 27, 18, 28, 19, 31, 32 }, order { double, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, 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 }, conformers { { x { { 9724, 10, -4 }, { -20619, 10, -4 }, { -738, 10, -4 }, { -7561, 10, -4 }, { 23505, 10, -4 }, { -23974, 10, -4 }, { -14316, 10, -4 }, { -20143, 10, -4 }, { -37481, 10, -4 }, { -18164, 10, -4 }, { -41329, 10, -4 }, { -31672, 10, -4 }, { 10142, 10, -4 }, { -16358, 10, -4 }, { 23515, 10, -4 }, { 34989, 10, -4 }, { 47242, 10, -4 }, { 47639, 10, -4 }, { 356, 10, -2 }, { -121, 10, -2 }, { -28528, 10, -4 }, { -45138, 10, -4 }, { -11371, 10, -4 }, { 1597, 10, -4 }, { -51847, 10, -4 }, { -34686, 10, -4 }, { 34711, 10, -4 }, { 56465, 10, -4 }, { -4172, 10, -4 }, { -4186, 10, -4 }, { 57075, 10, -4 }, { 35362, 10, -4 } }, y { { 23964, 10, -4 }, { -23199, 10, -4 }, { 3686, 10, -4 }, { -35178, 10, -4 }, { -7412, 10, -4 }, { -2529, 10, -4 }, { 698, 10, -3 }, { -16519, 10, -4 }, { 953, 10, -4 }, { 1997, 10, -3 }, { 13944, 10, -4 }, { 23452, 10, -4 }, { 12059, 10, -4 }, { -25077, 10, -4 }, { 5655, 10, -4 }, { 13007, 10, -4 }, { 6529, 10, -4 }, { -6913, 10, -4 }, { -13372, 10, -4 }, { -16443, 10, -4 }, { -21617, 10, -4 }, { -6337, 10, -4 }, { 2791, 10, -3 }, { -5927, 10, -4 }, { 16653, 10, -4 }, { 3356, 10, -3 }, { 2349, 10, -3 }, { 11941, 10, -4 }, { -36609, 10, -4 }, { -41632, 10, -4 }, { -12165, 10, -4 }, { -23855, 10, -4 } }, z { { -4153, 10, -4 }, { -14891, 10, -4 }, { 1506, 10, -4 }, { -258, 10, -4 }, { 3269, 10, -4 }, { 4838, 10, -4 }, { 1542, 10, -4 }, { 8431, 10, -4 }, { 4815, 10, -4 }, { -1776, 10, -4 }, { 1498, 10, -4 }, { -1798, 10, -4 }, { -1241, 10, -4 }, { -3532, 10, -4 }, { -194, 10, -4 }, { -2699, 10, -4 }, { -1579, 10, -4 }, { 1962, 10, -4 }, { 426, 10, -3 }, { 15889, 10, -4 }, { 13362, 10, -4 }, { 7333, 10, -4 }, { -4507, 10, -4 }, { 3817, 10, -4 }, { 147, 10, -3 }, { -4395, 10, -4 }, { -5466, 10, -4 }, { -3462, 10, -4 }, { 9201, 10, -4 }, { -7322, 10, -4 }, { 2893, 10, -4 }, { 7048, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02BC290F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 544726, 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 { 35522, 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 17132114628521698696", "10616163 171 18338521936322835094", "11014199 57 17833554874674354790", "11370993 70 18340484469830437970", "11578080 2 17487609960379738233", "12035759 4 18196625498704164135", "12346177 29 18131062766330920119", "12500047 106 18412821387124613632", "12553582 1 18193559097648610954", "12592029 89 18265621983402746171", "12715332 25 18343303673895303521", "13004483 165 17841137068120318863", "138480 1 17401487044063897355", "14081887 123 18199736089781134256", "14178342 30 18193540371838984256", "14965852 173 18339642355598024992", "15006816 218 18195811756266052727", "15042514 8 18336554931891206467", "15196674 1 18335423443508926296", "15375358 24 18201440246767404708", "15415430 112 18410582816094770292", "16752209 62 18339628006333926163", "17859628 97 18263079933530291482", "20442098 301 18411134783764113666", "21267235 1 18262248745783862976", "21478907 32 18123467452330092335", "23402539 116 18342731902174456685", "23558518 356 17971755733732178696", "23559900 14 18342736330428241656", "23622692 118 18127966623159878670", "23728640 28 18412263960610112651", "34934 24 18334010584279333072", "4214541 1 18335140864847381496", "5104073 3 18335141985891946880", "532947 4 18053666867362953967", "5364581 5 18054489564818680568", "559249 180 18189330178660194058", "58051976 100 18261398861797388356", "5924683 9 18129932502806110334", "6138700 20 18049726213362538014", "69090 78 18409728439467100057", "81228 2 18050833709866656961", "90525 40 18409730629889864979", "9709674 26 18411987948742001718" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36433, 10, -2 }, { 872, 10, -2 }, { 313, 10, -2 }, { 79, 10, -2 }, { 725, 10, -2 }, { 199, 10, -2 }, { 1, 10, -1 }, { -178, 10, -2 }, { -58, 10, -2 }, { -214, 10, -2 }, { 6, 10, -1 }, { -29, 10, -2 }, { 3, 10, -1 }, { -46, 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 { 780712, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1987, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 45, 37, 12, 30, 28, 15, 21, 33, 16, 44, 36, 40, 46, 31, 26, 27, 9, 41, 17, 32, 29, 11, 49, 47, 13, 48, 10, 5, 43, 35, 23, 6, 19, 39, 34, 38, 22, 18, 8, 7, 24, 20, 42, 2, 14, 3, 25, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.54", "14 0.57", "15 0.4", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.16", "2 -0.57", "22 0.15", "23 0.15", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.37", "3 -0.55", "30 0.37", "31 0.15", "32 0.15", "4 -0.8", "5 -0.62", "6 -0.14", "7 0.12", "8 0.2", "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 4 donor", "1 5 acceptor", "6 5 15 16 17 18 19 rings", "6 6 7 9 10 11 12 rings" } } }, count { heavy-atom 19, 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 } } }