PC-Compounds ::= { { id { id cid 44825388 }, 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 { o, o, n, n, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 14, 40, 12, 5, 8, 30, 9, 12, 15, 6, 10, 27, 7, 9, 8, 11, 28, 29, 13, 14, 31, 32, 12, 33, 17, 18, 34, 35, 16, 36, 37, 21, 22, 19, 38, 20, 39, 23, 41, 23, 42, 24, 43, 25, 44, 45, 26, 46, 26, 47, 48 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 10, bottom 6, below 27, parity counterclockwise, type tetrahedral } }, 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 { { -41001, 10, -4 }, { 10127, 10, -4 }, { -40084, 10, -4 }, { 5663, 10, -4 }, { -28643, 10, -4 }, { -16396, 10, -4 }, { -20382, 10, -4 }, { -34963, 10, -4 }, { -3768, 10, -4 }, { -28853, 10, -4 }, { -11879, 10, -4 }, { 2322, 10, -4 }, { 5, 10, -3 }, { -41543, 10, -4 }, { 19429, 10, -4 }, { 27327, 10, -4 }, { 485, 10, -3 }, { -1137, 10, -4 }, { 8464, 10, -4 }, { 2478, 10, -4 }, { 32957, 10, -4 }, { 29034, 10, -4 }, { 7277, 10, -4 }, { 40295, 10, -4 }, { 36372, 10, -4 }, { 42002, 10, -4 }, { -29484, 10, -4 }, { -3665, 10, -3 }, { -40161, 10, -4 }, { -42985, 10, -4 }, { -20257, 10, -4 }, { -27888, 10, -4 }, { -14885, 10, -4 }, { -50486, 10, -4 }, { -4244, 10, -3 }, { 24522, 10, -4 }, { 19384, 10, -4 }, { 5703, 10, -4 }, { -4858, 10, -4 }, { -49173, 10, -4 }, { 12175, 10, -4 }, { 1555, 10, -4 }, { 31973, 10, -4 }, { 24806, 10, -4 }, { 10088, 10, -4 }, { 44729, 10, -4 }, { 37719, 10, -4 }, { 47729, 10, -4 } }, y { { 23415, 10, -4 }, { -37577, 10, -4 }, { -7996, 10, -4 }, { -14563, 10, -4 }, { 137, 10, -3 }, { -7176, 10, -4 }, { -20856, 10, -4 }, { -21185, 10, -4 }, { -4242, 10, -4 }, { 8663, 10, -4 }, { -31027, 10, -4 }, { -281, 10, -2 }, { 9769, 10, -4 }, { 16805, 10, -4 }, { -1139, 10, -3 }, { -586, 10, -3 }, { 1767, 10, -3 }, { 15128, 10, -4 }, { 30931, 10, -4 }, { 28388, 10, -4 }, { 6871, 10, -4 }, { -1345, 10, -3 }, { 3629, 10, -3 }, { 12012, 10, -4 }, { -8311, 10, -4 }, { 4421, 10, -4 }, { 8681, 10, -4 }, { -22567, 10, -4 }, { -29155, 10, -4 }, { -8555, 10, -4 }, { 15387, 10, -4 }, { 1626, 10, -4 }, { -41351, 10, -4 }, { 10504, 10, -4 }, { 24372, 10, -4 }, { -20449, 10, -4 }, { -4649, 10, -4 }, { 13694, 10, -4 }, { 9093, 10, -4 }, { 28617, 10, -4 }, { 3709, 10, -3 }, { 32562, 10, -4 }, { 12793, 10, -4 }, { -23414, 10, -4 }, { 46616, 10, -4 }, { 219, 10, -2 }, { -14227, 10, -4 }, { 8417, 10, -4 } }, z { { 26574, 10, -4 }, { -6791, 10, -4 }, { -2098, 10, -4 }, { -7969, 10, -4 }, { -1156, 10, -4 }, { -2992, 10, -4 }, { -997, 10, -4 }, { 1973, 10, -4 }, { -6562, 10, -4 }, { 12294, 10, -4 }, { -2353, 10, -4 }, { -5865, 10, -4 }, { -9074, 10, -4 }, { 14008, 10, -4 }, { -11794, 10, -4 }, { -285, 10, -4 }, { 1371, 10, -4 }, { -21896, 10, -4 }, { -1005, 10, -4 }, { -24274, 10, -4 }, { -1171, 10, -4 }, { 11292, 10, -4 }, { -13829, 10, -4 }, { 952, 10, -3 }, { 21983, 10, -4 }, { 21097, 10, -4 }, { -9289, 10, -4 }, { 12711, 10, -4 }, { -3438, 10, -4 }, { -11873, 10, -4 }, { 13216, 10, -4 }, { 20675, 10, -4 }, { -1049, 10, -4 }, { 1393, 10, -3 }, { 6149, 10, -4 }, { -15318, 10, -4 }, { -20437, 10, -4 }, { 11458, 10, -4 }, { -3014, 10, -3 }, { 27419, 10, -4 }, { 7134, 10, -4 }, { -34258, 10, -4 }, { -10229, 10, -4 }, { 12161, 10, -4 }, { -1568, 10, -3 }, { 8805, 10, -4 }, { 30991, 10, -4 }, { 29415, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.29" }, value sval "02ABFB2C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 747194, 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 { 45754, 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 { "10165383 225 18127147277160810228", "10708813 3 18337952414715971272", "11725454 13 16200435805298821977", "12035758 1 18043506409639464053", "12156800 1 13310594513642578143", "12422481 6 18046622309216760977", "12553582 1 18187088334100587988", "12633257 1 18269547243955588322", "12788726 201 17839196438939929279", "13140716 1 18339362955080501474", "133893 2 17605844848087682821", "13583140 156 17459472332854799899", "13965767 371 18267021656992972552", "14142880 1 18129077026840547634", "14178342 30 18341338829326134139", "14790565 3 18337685225328553644", "14840074 17 18113904900860924756", "14955137 171 18047792318305617279", "15163728 17 15051745170107196137", "15420108 30 18200865167969212607", "17349148 13 18197769106434048959", "17980427 23 18271800255261306637", "20600515 1 18341905103663195300", "20691752 17 18263088712475073155", "20739085 24 18335432231096559268", "20905425 154 17114389693517568574", "21033648 29 17704071819620478850", "21330990 113 18340208471126849356", "21421861 104 17901679489744078683", "21756936 100 17273676845572722128", "23419403 2 15972929373406091590", "23559900 14 18059586745557028950", "2748010 2 17543343861178534198", "3380486 145 18188482459405886533", "350125 39 18120956129058790263", "352729 6 18124040293355871815", "4409770 3 17680676312414956740", "539174 4 17829319542724589780", "5951187 136 15765856905807967529", "6992083 37 18335415820026469161", "7064713 232 18343580737487128792", "7097593 13 17902498617242600596", "81228 2 17681843899211278453", "90316 7 18115009836604562382" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51337, 10, -2 }, { 697, 10, -2 }, { 422, 10, -2 }, { 206, 10, -2 }, { 6, 10, -1 }, { 41, 10, -2 }, { -64, 10, -2 }, { 12, 10, -2 }, { -588, 10, -2 }, { 75, 10, -2 }, { 155, 10, -2 }, { -14, 10, -2 }, { 145, 10, -2 }, { -174, 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 { 11255, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2777, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.29" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 10, 14, 8, 5, 13, 6, 11, 9, 12, 2, 3, 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 { "38", "1 -0.68", "11 -0.14", "12 0.62", "13 0.03", "14 0.28", "15 0.44", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.9", "30 0.36", "33 0.15", "38 0.15", "39 0.15", "4 -0.47", "40 0.4", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 0.41", "6 -0.14", "7 -0.14", "8 0.41", "9 0.08" } }, { 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 { 56, 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 cation", "1 3 donor", "5 3 5 6 7 8 rings", "6 13 17 18 19 20 23 rings", "6 16 21 22 24 25 26 rings", "6 4 6 7 9 11 12 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }