PC-Compounds ::= { { id { id cid 10453764 }, 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, 49, 50, 51 }, element { cl, o, o, n, n, n, n, n, n, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 19, 21, 22, 22, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28 }, aid2 { 21, 20, 23, 10, 11, 14, 12, 13, 16, 15, 17, 19, 18, 23, 26, 18, 19, 20, 23, 27, 12, 29, 30, 13, 31, 32, 33, 34, 35, 36, 15, 37, 38, 39, 40, 21, 22, 18, 20, 41, 24, 25, 42, 28, 43, 28, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 44615, 10, -4 }, { -20061, 10, -4 }, { -65593, 10, -4 }, { 11295, 10, -4 }, { 38118, 10, -4 }, { -25572, 10, -4 }, { -57281, 10, -4 }, { -45745, 10, -4 }, { -42833, 10, -4 }, { 14708, 10, -4 }, { 19618, 10, -4 }, { 29405, 10, -4 }, { 34485, 10, -4 }, { -2893, 10, -4 }, { -1147, 10, -3 }, { 51504, 10, -4 }, { -33863, 10, -4 }, { -46135, 10, -4 }, { -33184, 10, -4 }, { -31153, 10, -4 }, { 55867, 10, -4 }, { 61158, 10, -4 }, { -56022, 10, -4 }, { 69288, 10, -4 }, { 74579, 10, -4 }, { -70149, 10, -4 }, { -41329, 10, -4 }, { 78643, 10, -4 }, { 12672, 10, -4 }, { 909, 10, -3 }, { 17123, 10, -4 }, { 17779, 10, -4 }, { 31146, 10, -4 }, { 31748, 10, -4 }, { 40355, 10, -4 }, { 36747, 10, -4 }, { -5422, 10, -4 }, { -5228, 10, -4 }, { -9323, 10, -4 }, { -999, 10, -3 }, { -29059, 10, -4 }, { 58216, 10, -4 }, { 7262, 10, -3 }, { 81863, 10, -4 }, { -77948, 10, -4 }, { -69205, 10, -4 }, { -7302, 10, -3 }, { -31111, 10, -4 }, { -44327, 10, -4 }, { -48089, 10, -4 }, { 89092, 10, -4 } }, y { { 25015, 10, -4 }, { 15263, 10, -4 }, { 20961, 10, -4 }, { -13632, 10, -4 }, { -3825, 10, -4 }, { -14075, 10, -4 }, { -732, 10, -4 }, { -2238, 10, -3 }, { 18369, 10, -4 }, { -1775, 10, -4 }, { -141, 10, -2 }, { -2066, 10, -4 }, { -14791, 10, -4 }, { -13518, 10, -4 }, { -1392, 10, -3 }, { 89, 10, -4 }, { -3338, 10, -4 }, { -8696, 10, -4 }, { -25313, 10, -4 }, { 10642, 10, -4 }, { 13128, 10, -4 }, { -9173, 10, -4 }, { 13373, 10, -4 }, { 16729, 10, -4 }, { -5571, 10, -4 }, { -6909, 10, -4 }, { 32868, 10, -4 }, { 7379, 10, -4 }, { 743, 10, -3 }, { -1242, 10, -4 }, { -22968, 10, -4 }, { -5302, 10, -4 }, { -10254, 10, -4 }, { 7315, 10, -4 }, { -14198, 10, -4 }, { -24417, 10, -4 }, { -4706, 10, -4 }, { -22325, 10, -4 }, { -23005, 10, -4 }, { -5508, 10, -4 }, { -35291, 10, -4 }, { -19316, 10, -4 }, { 26779, 10, -4 }, { -12845, 10, -4 }, { 593, 10, -4 }, { -1292, 10, -3 }, { -13329, 10, -4 }, { 35974, 10, -4 }, { 37134, 10, -4 }, { 36727, 10, -4 }, { 10183, 10, -4 } }, z { { 8749, 10, -4 }, { -6207, 10, -4 }, { 3587, 10, -4 }, { 1696, 10, -4 }, { 117, 10, -3 }, { -4303, 10, -4 }, { 2292, 10, -4 }, { 292, 10, -4 }, { -1316, 10, -4 }, { -6262, 10, -4 }, { 13779, 10, -4 }, { -10517, 10, -4 }, { 10197, 10, -4 }, { 5242, 10, -4 }, { -7373, 10, -4 }, { 4, 10, -3 }, { -2759, 10, -4 }, { 48, 10, -4 }, { -2371, 10, -4 }, { -368, 10, -3 }, { 3225, 10, -4 }, { -4415, 10, -4 }, { 1675, 10, -4 }, { 2006, 10, -4 }, { -5635, 10, -4 }, { 5246, 10, -4 }, { -1981, 10, -4 }, { -2425, 10, -4 }, { -628, 10, -4 }, { -15615, 10, -4 }, { 19731, 10, -4 }, { 20095, 10, -4 }, { -17618, 10, -4 }, { -157, 10, -2 }, { 19445, 10, -4 }, { 5438, 10, -4 }, { 11289, 10, -4 }, { 11367, 10, -4 }, { -13148, 10, -4 }, { -14159, 10, -4 }, { -301, 10, -3 }, { -703, 10, -3 }, { 4467, 10, -4 }, { -9097, 10, -4 }, { 6772, 10, -4 }, { 14342, 10, -4 }, { -314, 10, -3 }, { -4273, 10, -4 }, { 7644, 10, -4 }, { -9678, 10, -4 }, { -3379, 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 "009F830400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 716332, 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 { 4579, 10, -2 } }, { 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 18333734606902861955", "100830 39 18411702054397164520", "10165383 225 17703795817160362859", "10411042 1 17978792634785704503", "10580692 12 18411419493326562394", "10730089 173 18411982451020118083", "11315181 36 18113900494192629095", "11719270 70 10809337850547282376", "11991303 11 16988275486404745622", "12107183 9 17829879937035450026", "12236239 1 18260546706058252226", "12516196 113 10953455237345642038", "12664476 115 18272646866039843328", "12788726 201 17416967231848917745", "13167372 99 18409446986571692386", "13726171 33 18268433426098432345", "14394314 77 18335704889049574581", "14556957 393 16056614182896717096", "14849402 71 17896045510965463532", "14933364 13 18412828006064738598", "15183329 4 17561089107521025802", "15419008 145 18187912943017643152", "15461852 350 17989480849605204599", "15604295 49 18057880433194001536", "1577012 14 18261668194986131123", "15778101 99 18411420605026389555", "16989713 51 17201912846503442047", "17844677 252 18341055202713031574", "18336668 15 17967818254013431629", "18608769 82 18411421752210114187", "19377110 9 17603296046932327250", "19611394 137 18116164444642920691", "20281389 69 18410292510602027890", "20511986 3 17894900790305609481", "21033648 29 18201144568882349314", "21424621 283 18260548935641949898", "21792961 116 17703796890617174766", "22224240 67 16660363701336503498", "23569914 2 17410440616958790368", "23569943 247 10662452979791201276", "24771293 8 18115023143326323732", "2838139 119 18273208712033669316", "34797466 226 18059862774726165798", "4073 2 18187088399227380226", "4098825 35 18342459223116720638", "5104073 3 18113613452447718938", "5385378 56 17603580803987297514", "5758199 1 17821730546451193282" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53647, 10, -2 }, { 2228, 10, -2 }, { 277, 10, -2 }, { 9, 10, -1 }, { 1277, 10, -2 }, { 143, 10, -2 }, { 9, 10, -2 }, { 727, 10, -2 }, { 34, 10, -2 }, { -286, 10, -2 }, { 23, 10, -2 }, { 55, 10, -2 }, { -13, 10, -2 }, { 39, 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 { 1143364, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3004, 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, 52, 24, 31, 99, 69, 56, 38, 87, 68, 37, 41, 84, 33, 104, 7, 39, 30, 105, 26, 18, 80, 75, 71, 91, 94, 13, 19, 11, 15, 88, 85, 35, 86, 22, 17, 89, 95, 74, 5, 2, 10, 51, 98, 72, 70, 36, 93, 21, 100, 34, 76, 65, 8, 12, 46, 45, 3, 96, 92, 55, 42, 61, 97, 102, 90, 57, 6, 73, 66, 59, 54, 47, 63, 60, 78, 48, 16, 103, 23, 27, 101, 28, 83, 32, 64, 82, 62, 79, 4, 53, 43, 81, 50, 67, 49, 25, 44, 77, 40, 20, 58, 14, 9, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.18", "10 0.27", "11 0.27", "12 0.37", "13 0.37", "14 0.27", "15 0.26", "16 0.1", "17 -0.24", "18 0.29", "19 0.04", "2 -0.57", "20 0.71", "21 0.18", "22 -0.15", "23 0.69", "24 -0.15", "25 -0.15", "26 0.3", "27 0.3", "28 -0.15", "3 -0.57", "4 -0.81", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.84", "51 0.15", "6 0.05", "7 -0.42", "8 -0.57", "9 -0.42" } }, { 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 { 52, 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 cation", "1 5 cation", "3 6 8 19 cation", "5 6 8 17 18 19 rings", "6 16 21 22 24 25 28 rings", "6 4 5 10 11 12 13 rings", "6 7 9 17 18 20 23 rings" } } }, count { heavy-atom 28, 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 } } }