PC-Compounds ::= { { id { id cid 22545128 }, 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, 54 }, element { 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 10, 11, 14, 14, 21, 15, 44, 45, 18, 21, 18, 23, 48, 23, 27, 8, 9, 12, 29, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 13, 38, 39, 16, 17, 15, 18, 19, 40, 20, 41, 22, 42, 22, 43, 46, 47, 24, 25, 49, 26, 28, 27, 50, 51, 52, 53, 54 }, order { single, single, single, double, single, single, single, single, single, double, 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, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, 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, 52, 53, 54 }, conformers { { x { { -928, 10, -3 }, { 6983, 10, -4 }, { 10252, 10, -4 }, { 30194, 10, -4 }, { 3686, 10, -3 }, { 56291, 10, -4 }, { -37365, 10, -4 }, { -29078, 10, -4 }, { -28265, 10, -4 }, { -17355, 10, -4 }, { -165, 10, -2 }, { -48809, 10, -4 }, { -60338, 10, -4 }, { 4116, 10, -4 }, { 13608, 10, -4 }, { -70514, 10, -4 }, { -60853, 10, -4 }, { 26614, 10, -4 }, { -81205, 10, -4 }, { -71543, 10, -4 }, { 20025, 10, -4 }, { -8172, 10, -3 }, { 50751, 10, -4 }, { 57953, 10, -4 }, { 71725, 10, -4 }, { 77789, 10, -4 }, { 697, 10, -2 }, { 79963, 10, -4 }, { -41451, 10, -4 }, { -25222, 10, -4 }, { -35169, 10, -4 }, { -33963, 10, -4 }, { -24411, 10, -4 }, { -21031, 10, -4 }, { -11296, 10, -4 }, { -9804, 10, -4 }, { -20064, 10, -4 }, { -45407, 10, -4 }, { -52484, 10, -4 }, { -70218, 10, -4 }, { -5306, 10, -3 }, { -89125, 10, -4 }, { -71958, 10, -4 }, { 17336, 10, -4 }, { 582, 10, -4 }, { 22614, 10, -4 }, { -90046, 10, -4 }, { 33336, 10, -4 }, { 53072, 10, -4 }, { 88504, 10, -4 }, { 73939, 10, -4 }, { 89025, 10, -4 }, { 74401, 10, -4 }, { 82895, 10, -4 } }, y { { 8373, 10, -4 }, { 2341, 10, -3 }, { -11034, 10, -4 }, { 16961, 10, -4 }, { -4531, 10, -4 }, { 7082, 10, -4 }, { 3194, 10, -4 }, { -5498, 10, -4 }, { 8929, 10, -4 }, { 2307, 10, -4 }, { 16659, 10, -4 }, { -4839, 10, -4 }, { -6245, 10, -4 }, { 11238, 10, -4 }, { 1533, 10, -4 }, { 3296, 10, -4 }, { -17085, 10, -4 }, { 4986, 10, -4 }, { 1995, 10, -4 }, { -18385, 10, -4 }, { 25571, 10, -4 }, { -8844, 10, -4 }, { -4158, 10, -4 }, { -1549, 10, -3 }, { -15271, 10, -4 }, { -3888, 10, -4 }, { 6924, 10, -4 }, { -27188, 10, -4 }, { 11667, 10, -4 }, { -14273, 10, -4 }, { -9195, 10, -4 }, { 15583, 10, -4 }, { 761, 10, -4 }, { 10174, 10, -4 }, { -4557, 10, -4 }, { 19677, 10, -4 }, { 25805, 10, -4 }, { -14738, 10, -4 }, { 132, 10, -4 }, { 11801, 10, -4 }, { -24658, 10, -4 }, { 9425, 10, -4 }, { -26837, 10, -4 }, { -17602, 10, -4 }, { -13004, 10, -4 }, { 35266, 10, -4 }, { -9859, 10, -4 }, { -14042, 10, -4 }, { -24292, 10, -4 }, { -3365, 10, -4 }, { 16044, 10, -4 }, { -27699, 10, -4 }, { -36465, 10, -4 }, { -26754, 10, -4 } }, z { { 2757, 10, -4 }, { -5195, 10, -4 }, { 7632, 10, -4 }, { -5801, 10, -4 }, { 1593, 10, -4 }, { -5458, 10, -4 }, { 7522, 10, -4 }, { -1994, 10, -4 }, { 18429, 10, -4 }, { -7914, 10, -4 }, { 12468, 10, -4 }, { 13651, 10, -4 }, { 4093, 10, -4 }, { -131, 10, -4 }, { 2342, 10, -4 }, { 3989, 10, -4 }, { -467, 10, -3 }, { -719, 10, -4 }, { -4875, 10, -4 }, { -13535, 10, -4 }, { -7759, 10, -4 }, { -13637, 10, -4 }, { -386, 10, -4 }, { 3039, 10, -4 }, { 1136, 10, -4 }, { -4061, 10, -4 }, { -7169, 10, -4 }, { 4653, 10, -4 }, { 1834, 10, -4 }, { 3361, 10, -4 }, { -10297, 10, -4 }, { 25022, 10, -4 }, { 24675, 10, -4 }, { -1462, 10, -3 }, { -13959, 10, -4 }, { 20615, 10, -4 }, { 7571, 10, -4 }, { 16961, 10, -4 }, { 2273, 10, -3 }, { 10748, 10, -4 }, { -4635, 10, -4 }, { -4959, 10, -4 }, { -20342, 10, -4 }, { 10556, 10, -4 }, { 9881, 10, -4 }, { -11833, 10, -4 }, { -20537, 10, -4 }, { 211, 10, -3 }, { 7118, 10, -4 }, { -5658, 10, -4 }, { -11244, 10, -4 }, { -1479, 10, -4 }, { 2926, 10, -4 }, { 15189, 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 "015802E800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 111892, 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 { 50894, 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 { "10 15 13038903335103876670", "10299344 5 18342177764945105454", "10391435 84 18115026424011080642", "106641 1 13901903419033730699", "10670039 82 15936401222705529117", "11135609 99 18059855120762278031", "11135926 11 17821734905843129379", "12120059 9 17386000715640430442", "12166972 35 18341613745566407457", "12236239 1 18272375295262965793", "12539745 222 17703510970380689296", "12539765 74 11530481108534533160", "12592606 108 18410853291824292511", "12643181 29 17894350007752328611", "13073987 5 14404921145393084175", "13862211 1 18334581209776980330", "13885169 127 18261392213710506965", "14068700 675 18272934920896298393", "14251764 18 18202285814132554542", "1454969 45 18412266125305252182", "14931854 50 17095241393502909426", "15064981 194 8501498162112685146", "15183329 4 17894905235955385777", "15188451 53 18059856155648760664", "15198563 99 16805602508775828540", "15357212 105 13253355438056977938", "15461852 350 17704358766612364337", "15690457 1 18273211993525846118", "15849732 13 18060700606454152613", "16126227 98 9151166558846076193", "1768 124 18060140904039923870", "1768 4 10879984770264719523", "18603816 31 17988913514453660239", "18608769 82 10735868479025606557", "18681886 176 18272365408358682755", "20028762 73 18272655636395034974", "20165401 70 18270400465691905574", "21095123 293 11025790982103482335", "21267235 1 18335144184693298160", "21307412 95 17385733499338048107", "21583282 1 17678753447309612020", "21792934 111 18408877430943298024", "21792961 116 17530959147213711254", "22224240 67 12823294597954738981", "23389318 12 18411142467782535212", "23522609 53 18122942826486339640", "23528940 14 18265608781602726090", "23559900 14 17968381268354373761", "23576562 1 16951417696383971607", "249057 25 18129958843851534801", "249057 3 15140686894486415599", "28498 318 18260266335009014253", "3004659 81 18409443717911747769", "3092352 35 10809344455315661089", "335352 9 18334859436946285303", "3383291 50 16487256599471113087", "3633792 109 18260830414571041497", "4112364 45 14548724154457002616", "44389302 135 18059010559317274110", "445580 37 14707201098747616127", "4516262 110 17751095794191691660", "5219985 9 18413389830257154792", "5385378 56 10952058836145832012", "5470011 282 16950574276993255278", "59682541 35 12823292421039140679", "5969126 39 18259983747662830141", "6126387 218 18341610400155739713", "96874 4 18343579659429485063", "9689198 14 11097854073366355961", "9953998 17 12967129428800039231" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54634, 10, -2 }, { 2722, 10, -2 }, { 215, 10, -2 }, { 118, 10, -2 }, { 91, 10, -2 }, { 2, 10, -2 }, { 18, 10, -2 }, { -1714, 10, -2 }, { -524, 10, -2 }, { 219, 10, -2 }, { -22, 10, -2 }, { -158, 10, -2 }, { 8, 10, -2 }, { -247, 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 { 1176322, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2894, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 103, 29, 94, 74, 27, 42, 63, 55, 95, 105, 64, 89, 110, 36, 134, 66, 44, 23, 75, 99, 82, 6, 100, 15, 67, 133, 126, 32, 77, 16, 69, 73, 46, 101, 124, 20, 25, 86, 72, 31, 112, 17, 50, 51, 93, 40, 127, 49, 111, 34, 106, 97, 96, 60, 76, 107, 7, 125, 117, 118, 81, 113, 120, 115, 98, 109, 83, 22, 41, 68, 123, 28, 10, 116, 92, 58, 57, 9, 26, 80, 84, 128, 91, 48, 79, 90, 21, 11, 37, 5, 131, 88, 8, 104, 122, 45, 3, 119, 53, 43, 85, 39, 14, 114, 129, 38, 47, 12, 62, 132, 78, 121, 61, 87, 59, 65, 54, 19, 2, 108, 24, 33, 130, 56, 30, 13, 35, 18, 70, 71, 102, 52, 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 { "37", "1 -0.84", "10 0.37", "11 0.37", "12 0.14", "13 -0.14", "14 0.41", "15 0.1", "16 -0.15", "17 -0.15", "18 0.41", "19 -0.15", "2 -0.62", "20 -0.15", "21 0.47", "22 -0.15", "23 0.41", "24 -0.15", "25 -0.14", "26 -0.15", "27 0.16", "28 0.14", "3 -0.9", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.4", "45 0.4", "46 0.15", "47 0.15", "48 0.4", "49 0.15", "5 -0.6", "50 0.15", "51 0.15", "6 -0.62" } }, { 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 { "10", "1 3 cation", "1 3 donor", "1 5 donor", "3 1 2 14 cation", "3 2 4 21 cation", "3 5 6 23 cation", "6 1 7 8 9 10 11 rings", "6 13 16 17 19 20 22 rings", "6 2 4 14 15 18 21 rings", "6 6 23 24 25 26 27 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 8 } } }