PC-Compounds ::= { { id { id cid 3463 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 9, 11, 10, 31, 10, 5, 7, 8, 10, 6, 19, 20, 9, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 12, 13, 15, 17, 14, 32, 16, 18, 16, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, 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, 40 }, conformers { { x { { -663, 10, -3 }, { 34432, 10, -4 }, { 48714, 10, -4 }, { 33546, 10, -4 }, { 18245, 10, -4 }, { 14026, 10, -4 }, { 40383, 10, -4 }, { 36357, 10, -4 }, { -1156, 10, -4 }, { 39756, 10, -4 }, { -19311, 10, -4 }, { -232, 10, -2 }, { -28223, 10, -4 }, { -41169, 10, -4 }, { -36146, 10, -4 }, { -45129, 10, -4 }, { -13713, 10, -4 }, { -5078, 10, -3 }, { 14157, 10, -4 }, { 13612, 10, -4 }, { 1798, 10, -3 }, { 18075, 10, -4 }, { 3585, 10, -3 }, { 39738, 10, -4 }, { 5105, 10, -3 }, { 47097, 10, -4 }, { 31468, 10, -4 }, { 32712, 10, -4 }, { -4856, 10, -4 }, { -3771, 10, -4 }, { 38602, 10, -4 }, { -25567, 10, -4 }, { -39386, 10, -4 }, { -55191, 10, -4 }, { -18624, 10, -4 }, { -5526, 10, -4 }, { -9564, 10, -4 }, { -555, 10, -2 }, { -45691, 10, -4 }, { -58634, 10, -4 } }, y { { 1444, 10, -4 }, { -15237, 10, -4 }, { 2145, 10, -4 }, { 1813, 10, -4 }, { 3825, 10, -4 }, { 13361, 10, -4 }, { 15104, 10, -4 }, { -8246, 10, -4 }, { 14312, 10, -4 }, { -3489, 10, -4 }, { -907, 10, -4 }, { -13737, 10, -4 }, { 9733, 10, -4 }, { 7515, 10, -4 }, { -15953, 10, -4 }, { -5328, 10, -4 }, { -25226, 10, -4 }, { 18872, 10, -4 }, { 7507, 10, -4 }, { -5975, 10, -4 }, { 9712, 10, -4 }, { 23388, 10, -4 }, { 19483, 10, -4 }, { 22486, 10, -4 }, { 13608, 10, -4 }, { -10221, 10, -4 }, { -17868, 10, -4 }, { -4515, 10, -4 }, { 18562, 10, -4 }, { 2103, 10, -3 }, { -18357, 10, -4 }, { 19789, 10, -4 }, { -25897, 10, -4 }, { -7194, 10, -4 }, { -34771, 10, -4 }, { -2397, 10, -3 }, { -25947, 10, -4 }, { 20691, 10, -4 }, { 28018, 10, -4 }, { 1681, 10, -3 } }, z { { 8836, 10, -4 }, { 9762, 10, -4 }, { 11712, 10, -4 }, { -7467, 10, -4 }, { -6008, 10, -4 }, { 522, 10, -3 }, { -11249, 10, -4 }, { -18788, 10, -4 }, { 6285, 10, -4 }, { 5528, 10, -4 }, { 4203, 10, -4 }, { 497, 10, -4 }, { 3267, 10, -4 }, { -1429, 10, -4 }, { -42, 10, -2 }, { -5162, 10, -4 }, { 145, 10, -3 }, { -2458, 10, -4 }, { -15512, 10, -4 }, { -4298, 10, -4 }, { 14768, 10, -4 }, { 3533, 10, -4 }, { -20211, 10, -4 }, { -3185, 10, -4 }, { -13305, 10, -4 }, { -1975, 10, -3 }, { -16877, 10, -4 }, { -28423, 10, -4 }, { -314, 10, -3 }, { 14541, 10, -4 }, { 18074, 10, -4 }, { 6402, 10, -4 }, { -7155, 10, -4 }, { -8821, 10, -4 }, { -732, 10, -4 }, { -5708, 10, -4 }, { 11559, 10, -4 }, { 7249, 10, -4 }, { -5688, 10, -4 }, { -9809, 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 "00000D8700000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 499779, 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 { 30507, 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 { "10062212 137 18410566280434231675", "10366900 7 16487257681770787506", "11615757 297 12895075102483202010", "12553582 1 18200613465420701472", "12592029 89 18334864870623370403", "12670545 2 18335702715357460934", "12788726 201 18129952177998832096", "14251751 93 17532360981463216389", "14386348 63 17704354381197248726", "14787075 74 11311757489371890397", "15375358 24 17989205958116811374", "15880784 105 15195567909406325916", "17834072 14 17989486329091793576", "17870717 6 18059310802434788213", "20279233 1 17704075105417886426", "20511986 3 18261936527742399456", "20645477 70 18059296568770854428", "20871999 31 18338240465630392917", "21652331 79 9151169848585335658", "22485316 2 18411135848673559296", "23402539 116 18341603807280706917", "23402655 69 18113905983034070420", "23557571 272 18131068174380925000", "23559900 14 18130516249433939964", "2838139 119 17313929824510614485", "300161 21 18408885157146221684", "3004659 81 18408325462946439110", "4921388 177 16588593127114898035", "5283173 99 18343015567020382233", "543358 83 18334580135613442284", "559249 180 18335976484915130827", "573450 72 18335692849717258027", "58051976 100 18187650214696855759", "633830 44 16660645145979287609", "6442390 28 10665234743555183616", "67856867 119 18261670502011660680", "9709674 26 18201442535663454039", "9882013 296 11312059850426102977" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35282, 10, -2 }, { 1125, 10, -2 }, { 206, 10, -2 }, { 116, 10, -2 }, { 115, 10, -2 }, { 56, 10, -2 }, { 24, 10, -2 }, { -15, 10, -1 }, { 165, 10, -2 }, { -142, 10, -2 }, { 0, 10, 0 }, { 149, 10, -2 }, { 8, 10, -2 }, { -23, 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 { 715238, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2077, 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 { 3, 60, 54, 41, 53, 50, 73, 39, 34, 11, 40, 69, 8, 64, 9, 71, 33, 15, 62, 10, 57, 72, 66, 38, 16, 74, 75, 58, 48, 7, 44, 46, 55, 13, 65, 19, 2, 49, 23, 36, 70, 1, 25, 28, 20, 31, 18, 27, 21, 45, 26, 30, 17, 61, 14, 24, 47, 12, 42, 4, 37, 29, 51, 56, 43, 52, 22, 67, 32, 6, 68, 5, 59, 35, 63 } } } } }, 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 -0.36", "10 0.66", "11 0.08", "12 -0.14", "13 -0.15", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.14", "18 0.14", "2 -0.65", "3 -0.57", "31 0.5", "32 0.15", "33 0.15", "34 0.15", "4 0.06", "9 0.28" } }, { 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 { 6, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "3 2 3 10 anion", "3 4 7 8 hydrophobe", "6 11 12 13 14 15 16 rings" } } }, count { heavy-atom 18, 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 1 } } }