PC-Compounds ::= { { id { id cid 60189830 }, 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, 52, 53 }, element { f, f, o, o, o, n, n, 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, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30 }, aid2 { 26, 31, 20, 47, 19, 24, 28, 11, 12, 19, 14, 16, 39, 15, 18, 40, 19, 25, 45, 11, 12, 13, 14, 32, 33, 34, 35, 15, 17, 36, 37, 16, 20, 38, 18, 21, 22, 41, 42, 23, 43, 24, 44, 24, 46, 26, 27, 29, 30, 48, 49, 50, 51, 31, 52, 31, 53 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 16, above 7, top 15, bottom 20, below 38, parity clockwise, 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, 49, 50, 51, 52, 53 }, conformers { { x { { 43357, 10, -4 }, { 81473, 10, -4 }, { -64906, 10, -4 }, { 23134, 10, -4 }, { -28575, 10, -4 }, { 7696, 10, -4 }, { -31226, 10, -4 }, { -42777, 10, -4 }, { 28747, 10, -4 }, { -11853, 10, -4 }, { 1446, 10, -4 }, { -3913, 10, -4 }, { -22379, 10, -4 }, { -18318, 10, -4 }, { -3571, 10, -3 }, { -41418, 10, -4 }, { -21102, 10, -4 }, { -34153, 10, -4 }, { 20264, 10, -4 }, { -53649, 10, -4 }, { -10444, 10, -4 }, { -36976, 10, -4 }, { -13148, 10, -4 }, { -26219, 10, -4 }, { 42204, 10, -4 }, { 49241, 10, -4 }, { 48435, 10, -4 }, { -4217, 10, -3 }, { 62506, 10, -4 }, { 61699, 10, -4 }, { 68736, 10, -4 }, { 1962, 10, -4 }, { 549, 10, -3 }, { -2555, 10, -4 }, { -6867, 10, -4 }, { -11692, 10, -4 }, { -19801, 10, -4 }, { -44204, 10, -4 }, { -29851, 10, -4 }, { -52836, 10, -4 }, { -55771, 10, -4 }, { -52462, 10, -4 }, { -16, 10, -3 }, { -47348, 10, -4 }, { 24977, 10, -4 }, { -4882, 10, -4 }, { -72573, 10, -4 }, { 43686, 10, -4 }, { -48054, 10, -4 }, { -46647, 10, -4 }, { -42196, 10, -4 }, { 67984, 10, -4 }, { 66565, 10, -4 } }, y { { 317, 10, -4 }, { 9625, 10, -4 }, { -20151, 10, -4 }, { -1155, 10, -3 }, { 48306, 10, -4 }, { -14625, 10, -4 }, { -33762, 10, -4 }, { 1738, 10, -4 }, { -7074, 10, -4 }, { -18188, 10, -4 }, { -15112, 10, -4 }, { -19242, 10, -4 }, { -6681, 10, -4 }, { -31393, 10, -4 }, { -9962, 10, -4 }, { -23728, 10, -4 }, { 7356, 10, -4 }, { 12432, 10, -4 }, { -11071, 10, -4 }, { -25767, 10, -4 }, { 16454, 10, -4 }, { 26122, 10, -4 }, { 30162, 10, -4 }, { 34905, 10, -4 }, { -2809, 10, -4 }, { 822, 10, -4 }, { -2243, 10, -4 }, { 52542, 10, -4 }, { 5022, 10, -4 }, { 1961, 10, -4 }, { 5593, 10, -4 }, { -5715, 10, -4 }, { -23173, 10, -4 }, { -29321, 10, -4 }, { -12451, 10, -4 }, { -39879, 10, -4 }, { -31228, 10, -4 }, { -25396, 10, -4 }, { -33638, 10, -4 }, { 2492, 10, -4 }, { -36432, 10, -4 }, { -21156, 10, -4 }, { 13032, 10, -4 }, { 29188, 10, -4 }, { -7213, 10, -4 }, { 37125, 10, -4 }, { -21564, 10, -4 }, { -4878, 10, -4 }, { 48707, 10, -4 }, { 50073, 10, -4 }, { 63462, 10, -4 }, { 785, 10, -3 }, { 2411, 10, -4 } }, z { { 24408, 10, -4 }, { -2024, 10, -4 }, { 1431, 10, -4 }, { -20411, 10, -4 }, { -1942, 10, -4 }, { -396, 10, -3 }, { 17, 10, -4 }, { 2617, 10, -4 }, { 1858, 10, -4 }, { 1903, 10, -4 }, { 9122, 10, -4 }, { -11346, 10, -4 }, { 1848, 10, -4 }, { 6709, 10, -4 }, { 2652, 10, -4 }, { 3869, 10, -4 }, { 65, 10, -3 }, { 1218, 10, -4 }, { -8451, 10, -4 }, { -505, 10, -3 }, { -901, 10, -4 }, { 403, 10, -4 }, { -1752, 10, -4 }, { -1093, 10, -4 }, { 889, 10, -4 }, { 12374, 10, -4 }, { -11579, 10, -4 }, { -1204, 10, -4 }, { 11388, 10, -4 }, { -12564, 10, -4 }, { -1079, 10, -4 }, { 14678, 10, -4 }, { 15333, 10, -4 }, { -15383, 10, -4 }, { -19399, 10, -4 }, { 4637, 10, -4 }, { 17586, 10, -4 }, { 14357, 10, -4 }, { -10092, 10, -4 }, { 3273, 10, -4 }, { -6429, 10, -4 }, { -14922, 10, -4 }, { -1475, 10, -4 }, { 945, 10, -4 }, { 11294, 10, -4 }, { -2944, 10, -4 }, { -4381, 10, -4 }, { -2092, 10, -3 }, { -9609, 10, -4 }, { 8483, 10, -4 }, { -2026, 10, -4 }, { 20328, 10, -4 }, { -22264, 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 "03966C8600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 82431, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7123, 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 { "10050765 1 18266178336260591750", "10290309 65 18269562637145244119", "10319926 262 18340195290421409738", "10411042 1 18121784091496029027", "10670039 82 18408887330810733966", "10937287 8 17977948977910289801", "11059845 2 17903609927715258520", "12107183 9 17828755154558634730", "12107698 1 18335700602592201976", "12166972 35 17532088474198807023", "12236239 1 17458338676079180770", "12403259 415 17703506675439818530", "12596602 18 17603581959179953786", "12788726 201 18260828228179422339", "13383665 225 18265637449274037276", "13402501 40 18131350825882820736", "13726171 33 18340772551042623832", "13782708 43 17846228743460428142", "13911987 19 16702023062883385846", "13965767 371 17391356208491782701", "14028597 1 17821722836832046651", "14068700 675 18261673795923893141", "14068700 686 18342182145785932694", "14251764 75 17836936602784368177", "14294032 229 18339370669205580393", "14739800 52 18337096896623656002", "14790565 3 17547858456566455353", "15328684 2 17895177897918285792", "15419008 47 18131072692147969808", "15968369 153 18129090307259813300", "16087824 20 18410575051838670245", "18336668 15 18041000695753978887", "20721686 56 18193276523091642576", "21033650 10 18190205445972258446", "21223535 225 16056036819265223808", "2132832 1 18115030825893694684", "21639891 77 17824835674794506691", "21792961 116 17775578533786595582", "21927370 108 18265629847815503995", "22956985 138 17107638679423160483", "23557571 272 18271254884102872414", "24771293 8 18272661126217093217", "283562 15 18335139770200439827", "3633792 109 17095788967300136147", "4280585 95 18269271447337716487", "44249763 50 17702646861731288598", "44426695 248 10662137595994136351", "469060 322 18265072339189494883", "508706 21 18343011194948954696", "5969126 39 18271236214396735327", "7226269 152 18261108612593258731", "7808743 9 18337391517799277800", "9849439 229 18048878490018958973", "9981440 41 18189343385373744083" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58589, 10, -2 }, { 1614, 10, -2 }, { 505, 10, -2 }, { 118, 10, -2 }, { 2936, 10, -2 }, { 648, 10, -2 }, { 1, 10, -1 }, { 212, 10, -2 }, { 59, 10, -2 }, { -124, 10, -1 }, { -25, 10, -2 }, { 19, 10, -1 }, { -31, 10, -2 }, { 53, 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 { 1294382, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 317, 10, 0 } } } } }, 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 { 1, 70, 29, 52, 74, 42, 16, 56, 60, 24, 34, 54, 10, 15, 19, 57, 50, 30, 28, 8, 53, 26, 38, 32, 3, 43, 18, 67, 46, 31, 63, 22, 5, 33, 20, 36, 12, 25, 27, 44, 2, 61, 51, 17, 40, 73, 59, 47, 71, 58, 11, 9, 21, 66, 62, 23, 49, 39, 37, 65, 14, 72, 35, 7, 45, 4, 64, 41, 55, 13, 68, 48, 69, 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 { "40", "1 -0.19", "10 0.16", "11 0.22", "12 0.22", "13 -0.16", "14 0.27", "15 -0.33", "16 0.45", "18 -0.15", "19 0.69", "2 -0.19", "20 0.28", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 0.12", "26 0.19", "27 -0.15", "28 0.28", "29 -0.15", "3 -0.68", "30 -0.15", "31 0.19", "39 0.36", "4 -0.57", "40 0.27", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.4", "48 0.15", "5 -0.36", "52 0.15", "53 0.15", "6 -0.51", "7 -0.9", "8 0.03", "9 -0.55" } }, { 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 { 62, 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 { "14", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "1 7 donor", "1 8 cation", "1 8 donor", "1 9 donor", "4 6 10 11 12 rings", "5 8 13 15 17 18 rings", "6 17 18 21 22 23 24 rings", "6 25 26 27 29 30 31 rings", "6 7 10 13 14 15 16 rings" } } }, count { heavy-atom 31, 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 2 } } }