PC-Compounds ::= { { id { id cid 39581004 }, 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 }, 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, 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, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 11, 21, 8, 9, 11, 14, 21, 40, 6, 7, 10, 26, 8, 27, 28, 9, 29, 30, 31, 32, 33, 34, 12, 13, 14, 15, 35, 16, 36, 17, 18, 37, 18, 38, 19, 39, 41, 20, 22, 21, 23, 24, 42, 25, 43, 25, 44, 45 }, order { double, double, 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, double, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { -8926, 10, -4 }, { -46098, 10, -4 }, { 4632, 10, -4 }, { -27231, 10, -4 }, { 3071, 10, -3 }, { 28556, 10, -4 }, { 17749, 10, -4 }, { 1658, 10, -3 }, { 5995, 10, -4 }, { 42507, 10, -4 }, { -7004, 10, -4 }, { 406, 10, -2 }, { 5526, 10, -3 }, { -1862, 10, -3 }, { 51447, 10, -4 }, { 66109, 10, -4 }, { -20337, 10, -4 }, { 64201, 10, -4 }, { -31858, 10, -4 }, { -40815, 10, -4 }, { -38446, 10, -4 }, { -34087, 10, -4 }, { -51851, 10, -4 }, { -45112, 10, -4 }, { -53962, 10, -4 }, { 32913, 10, -4 }, { 26873, 10, -4 }, { 37525, 10, -4 }, { 19023, 10, -4 }, { 14946, 10, -4 }, { 18525, 10, -4 }, { 14831, 10, -4 }, { -3053, 10, -4 }, { 7708, 10, -4 }, { 3095, 10, -3 }, { 56885, 10, -4 }, { 4998, 10, -3 }, { 76042, 10, -4 }, { -13507, 10, -4 }, { -25232, 10, -4 }, { 7265, 10, -3 }, { -27312, 10, -4 }, { -58865, 10, -4 }, { -46804, 10, -4 }, { -62522, 10, -4 } }, y { { 26357, 10, -4 }, { 14291, 10, -4 }, { 17437, 10, -4 }, { 16153, 10, -4 }, { 6731, 10, -4 }, { 15848, 10, -4 }, { -91, 10, -3 }, { 25092, 10, -4 }, { 8697, 10, -4 }, { -2622, 10, -4 }, { 19041, 10, -4 }, { -15193, 10, -4 }, { 1351, 10, -4 }, { 10897, 10, -4 }, { -23793, 10, -4 }, { -7246, 10, -4 }, { -1254, 10, -4 }, { -19819, 10, -4 }, { -9229, 10, -4 }, { -4058, 10, -4 }, { 9516, 10, -4 }, { -21989, 10, -4 }, { -11559, 10, -4 }, { -2947, 10, -3 }, { -24269, 10, -4 }, { 13136, 10, -4 }, { 971, 10, -3 }, { 21858, 10, -4 }, { -6884, 10, -4 }, { -7775, 10, -4 }, { 32097, 10, -4 }, { 31017, 10, -4 }, { 2968, 10, -4 }, { 152, 10, -2 }, { -18631, 10, -4 }, { 11127, 10, -4 }, { -33557, 10, -4 }, { -415, 10, -3 }, { -5388, 10, -4 }, { 25451, 10, -4 }, { -26506, 10, -4 }, { -26231, 10, -4 }, { -7699, 10, -4 }, { -39375, 10, -4 }, { -3014, 10, -3 } }, z { { -18511, 10, -4 }, { 17757, 10, -4 }, { -1507, 10, -4 }, { 4662, 10, -4 }, { 5108, 10, -4 }, { -7123, 10, -4 }, { 8432, 10, -4 }, { -5019, 10, -4 }, { 10194, 10, -4 }, { 3231, 10, -4 }, { -8887, 10, -4 }, { -2504, 10, -4 }, { 7243, 10, -4 }, { -4634, 10, -4 }, { -4227, 10, -4 }, { 5519, 10, -4 }, { -9962, 10, -4 }, { -215, 10, -4 }, { -5689, 10, -4 }, { 3821, 10, -4 }, { 9436, 10, -4 }, { -10967, 10, -4 }, { 799, 10, -3 }, { -6797, 10, -4 }, { 265, 10, -3 }, { 13773, 10, -4 }, { -16071, 10, -4 }, { -904, 10, -3 }, { 1754, 10, -3 }, { 367, 10, -4 }, { 3187, 10, -4 }, { -14058, 10, -4 }, { 12295, 10, -4 }, { 18858, 10, -4 }, { -6045, 10, -4 }, { 11702, 10, -4 }, { -8753, 10, -4 }, { 8633, 10, -4 }, { -17305, 10, -4 }, { 8239, 10, -4 }, { -1573, 10, -4 }, { -18339, 10, -4 }, { 15334, 10, -4 }, { -10922, 10, -4 }, { 5855, 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 "025BF54C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 727863, 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 { 35548, 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 { "10042902 136 18408606980593468878", "10319926 262 17632031774760750509", "10622 236 17698145594061197223", "10928967 22 18187359930695417658", "11036077 4 18202289078766447387", "117089 54 18120099630602459051", "12107183 9 18269567061183053593", "12422481 6 17988646268170630062", "12596602 18 17847062190384806586", "12760667 363 18271800246671482487", "13009979 54 18340494451640740073", "13103583 49 17917439713059002417", "13402501 40 18412825781087699614", "13533116 47 18196091264680095603", "13583140 156 16702295750267019793", "1361 4 18336544924802750706", "13690498 29 17895193268450605957", "14251751 18 18412263922086996438", "14251764 30 18335138691673089930", "14420673 8 18200039425703778022", "14528608 73 8358255934729558850", "14556957 393 16009038233116383310", "14950920 106 16916501574872334667", "15064986 96 17130718171329480879", "15250474 111 18271242849504340943", "15361156 5 18113913636528921188", "15537594 2 18114745923622843242", "16110190 28 18272371975242638086", "17492 89 18193558002912212723", "17780758 139 18130786741789092465", "17857418 61 18412824719887288511", "1813 80 18040439905531148260", "19141452 34 18340770342822264629", "19958102 18 16370725890535862682", "20028762 73 18411417341062890802", "21033648 29 14979694177697700505", "21401589 2 10519705635175794575", "21403212 168 18198912414360320009", "21774942 28 11747201469161848190", "22393880 68 17822274786904516029", "22950370 63 18410858754811377908", "229767 44 18202282541231124511", "23424784 1240 18201724990737299006", "23522609 53 18120123691346490948", "23559900 14 18270949250346734457", "2748736 6 10303804368384607842", "312425 54 18130786733367846370", "3711267 37 12678018369964324498", "3737641 26 18264489481994525898", "474113 269 17987508381822844143", "5104073 3 18060702818315103968", "54583773 228 18338805521442623078", "5486654 36 18412829096759442361", "559249 180 18410573973100038145", "56633871 153 18340775831943300359", "6431902 208 18411414029447667014", "7970288 3 18266455602037548543", "9981440 41 15553894261280321953", "999808 66 18188221961018210691" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49279, 10, -2 }, { 1561, 10, -2 }, { 313, 10, -2 }, { 121, 10, -2 }, { 1153, 10, -2 }, { 52, 10, -2 }, { 3, 10, -2 }, { 1268, 10, -2 }, { -323, 10, -2 }, { -133, 10, -2 }, { 98, 10, -2 }, { -87, 10, -2 }, { -44, 10, -2 }, { -7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1079778, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2629, 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, 27, 16, 23, 8, 20, 5, 12, 21, 22, 15, 11, 26, 19, 13, 4, 9, 7, 24, 6, 2, 18, 10, 3, 25, 14, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.57", "10 -0.14", "11 0.62", "12 -0.15", "13 -0.15", "14 0.12", "15 -0.15", "16 -0.15", "17 -0.18", "18 -0.15", "19 0.03", "2 -0.57", "20 0.09", "21 0.54", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.66", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.54", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 0.14", "8 0.3", "9 0.3" } }, { 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 { 42, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "6 10 12 13 15 16 18 rings", "6 19 20 22 23 24 25 rings", "6 3 5 6 7 8 9 rings", "6 4 14 17 19 20 21 rings" } } }, count { heavy-atom 25, 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 2 } } }