PC-Compounds ::= { { id { id cid 20923688 }, 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 { o, o, o, 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, 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, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 15, 15, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 18, 29, 21, 30, 16, 17, 26, 31, 9, 12, 13, 15, 17, 34, 16, 19, 35, 10, 14, 13, 39, 40, 16, 32, 33, 14, 17, 18, 20, 22, 24, 25, 21, 36, 23, 23, 37, 38, 27, 41, 28, 42, 27, 28, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, 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, 52, 53 }, conformers { { x { { -52871, 10, -4 }, { -7137, 10, -3 }, { 27278, 10, -4 }, { -2765, 10, -3 }, { 9069, 10, -3 }, { 7339, 10, -4 }, { -3567, 10, -3 }, { 44169, 10, -4 }, { 21, 10, -2 }, { -10505, 10, -4 }, { 1193, 10, -4 }, { 21212, 10, -4 }, { -1741, 10, -4 }, { -13016, 10, -4 }, { -48964, 10, -4 }, { 3096, 10, -3 }, { -257, 10, -2 }, { -57293, 10, -4 }, { 55874, 10, -4 }, { -53694, 10, -4 }, { -66753, 10, -4 }, { -70353, 10, -4 }, { -75082, 10, -4 }, { 55243, 10, -4 }, { 68208, 10, -4 }, { 79276, 10, -4 }, { 66943, 10, -4 }, { 79908, 10, -4 }, { -46727, 10, -4 }, { -62324, 10, -4 }, { 8932, 10, -3 }, { 23604, 10, -4 }, { 21995, 10, -4 }, { -33045, 10, -4 }, { 45477, 10, -4 }, { -47448, 10, -4 }, { -76903, 10, -4 }, { -85265, 10, -4 }, { 10352, 10, -4 }, { -57, 10, -2 }, { 46082, 10, -4 }, { 68849, 10, -4 }, { 65744, 10, -4 }, { 89487, 10, -4 }, { -43387, 10, -4 }, { -3803, 10, -3 }, { -53923, 10, -4 }, { -53645, 10, -4 }, { -5949, 10, -3 }, { -67664, 10, -4 }, { 83549, 10, -4 }, { 85226, 10, -4 }, { 99379, 10, -4 } }, y { { 26907, 10, -4 }, { -2488, 10, -3 }, { 245, 10, -3 }, { -1614, 10, -3 }, { -346, 10, -3 }, { 4569, 10, -4 }, { 5586, 10, -4 }, { 1076, 10, -4 }, { 16771, 10, -4 }, { 15076, 10, -4 }, { -18341, 10, -4 }, { 3217, 10, -4 }, { -5257, 10, -4 }, { 1641, 10, -4 }, { 334, 10, -3 }, { 2233, 10, -4 }, { -3812, 10, -4 }, { 14047, 10, -4 }, { -5, 10, -3 }, { -974, 10, -3 }, { -12114, 10, -4 }, { 11674, 10, -4 }, { -1407, 10, -4 }, { -115, 10, -4 }, { -1126, 10, -4 }, { -2328, 10, -4 }, { -1253, 10, -4 }, { -2264, 10, -4 }, { 32509, 10, -4 }, { -3535, 10, -3 }, { -3457, 10, -4 }, { 12041, 10, -4 }, { -5631, 10, -4 }, { 15403, 10, -4 }, { 1045, 10, -4 }, { -18071, 10, -4 }, { 19964, 10, -4 }, { -3194, 10, -4 }, { -21729, 10, -4 }, { -25559, 10, -4 }, { 675, 10, -4 }, { -1093, 10, -4 }, { -1241, 10, -4 }, { -3103, 10, -4 }, { 42627, 10, -4 }, { 26603, 10, -4 }, { 331, 10, -2 }, { -35594, 10, -4 }, { -34906, 10, -4 }, { -44804, 10, -4 }, { -12088, 10, -4 }, { 6025, 10, -4 }, { -4426, 10, -4 } }, z { { -4206, 10, -4 }, { -8246, 10, -4 }, { -3185, 10, -4 }, { 5287, 10, -4 }, { -16706, 10, -4 }, { 15752, 10, -4 }, { 2473, 10, -4 }, { 1314, 10, -3 }, { 13769, 10, -4 }, { 9933, 10, -4 }, { 14573, 10, -4 }, { 20101, 10, -4 }, { 13257, 10, -4 }, { 9569, 10, -4 }, { -1905, 10, -4 }, { 8513, 10, -4 }, { 584, 10, -3 }, { -5154, 10, -4 }, { 5633, 10, -4 }, { -2944, 10, -4 }, { -7231, 10, -4 }, { -944, 10, -3 }, { -1048, 10, -3 }, { -8302, 10, -4 }, { 1206, 10, -3 }, { -9381, 10, -4 }, { -15809, 10, -4 }, { 4554, 10, -4 }, { -1579, 10, -3 }, { -4768, 10, -4 }, { -30908, 10, -4 }, { 26148, 10, -4 }, { 26489, 10, -4 }, { 3111, 10, -4 }, { 23235, 10, -4 }, { -369, 10, -4 }, { -1198, 10, -3 }, { -13823, 10, -4 }, { 17328, 10, -4 }, { 12701, 10, -4 }, { -13984, 10, -4 }, { 22912, 10, -4 }, { -2659, 10, -3 }, { 9615, 10, -4 }, { -13338, 10, -4 }, { -18838, 10, -4 }, { -24016, 10, -4 }, { -11448, 10, -4 }, { 5804, 10, -4 }, { -6201, 10, -4 }, { -34396, 10, -4 }, { -34554, 10, -4 }, { -35124, 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 "013F452800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1098017, 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 { 60898, 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 { "10391435 84 16916774228650967390", "10670039 82 18186794769403284453", "11135926 11 16487257655848107343", "11315621 246 18338505444297297727", "11386260 185 18341898532944325164", "11973863 73 14476972159367268871", "13383668 90 18412827993185456631", "13668630 136 17775284971753873674", "13673619 4 16343984698074360856", "13685833 64 16630525150439134010", "14856354 85 18261670463588856015", "150020 25 18060419110303175164", "15064981 194 16444497721953669530", "15183329 4 17894629249335202840", "15198563 99 18130225943620743712", "15276724 80 16370437835552638198", "15419008 91 17916000465519188200", "15461852 350 18408044026218544615", "15510800 12 17131846377891879878", "1577012 14 17676764297150878121", "1768 4 14634875244782864109", "1818759 1 15769785658738192172", "18335252 114 16370720440242988006", "18603816 31 14979946013342245053", "195137 175 17313109644311911652", "20105231 36 18341050809442218011", "2026 5 17060338530909321655", "20982279 24 16773256049513722094", "22224240 67 11963391842654477232", "22288116 15 17967816089392086011", "23081809 10 17676476220814702233", "23522609 53 17678173802449545401", "23576562 1 17823989028896082452", "2838139 119 16732701640426518700", "3711267 37 15357709565577935494", "4107672 100 18408882923905308445", "4169191 19 16225766302571196836", "44389302 135 12391241457910364068", "44880568 143 18272374148771150144", "5219985 9 13542460977502106938", "5470011 282 18060423543295273140", "58260988 114 15337693072859413909", "58902169 19 17603302678694544278", "5911458 16 17168148901539861444", "59682541 35 12324249351551624257", "5969126 39 16200148759728852648", "6201320 82 16951683567971616669", "636775 72 12108051268471880959", "9953998 17 8286198349276439997", "999808 66 17060339643220973679" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57873, 10, -2 }, { 3011, 10, -2 }, { 23, 10, -1 }, { 196, 10, -2 }, { 3402, 10, -2 }, { 8, 10, -2 }, { 65, 10, -2 }, { 419, 10, -2 }, { 2113, 10, -2 }, { -819, 10, -2 }, { 76, 10, -2 }, { 445, 10, -2 }, { -9, 10, -2 }, { 1, 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 { 1237881, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3206, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 41, 14, 34, 64, 3, 50, 39, 26, 20, 52, 38, 45, 58, 56, 51, 61, 69, 22, 8, 57, 18, 67, 48, 62, 5, 65, 44, 63, 37, 9, 47, 53, 49, 70, 29, 6, 43, 60, 21, 33, 46, 36, 12, 24, 2, 66, 54, 17, 35, 30, 11, 59, 19, 4, 28, 27, 13, 31, 15, 16, 7, 55, 68, 23, 25, 32, 10, 42, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.36", "10 -0.23", "11 -0.88", "12 0.32", "13 -0.07", "14 0.14", "15 0.12", "16 0.57", "17 0.72", "18 0.08", "19 0.12", "2 -0.36", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.57", "30 0.28", "31 0.28", "34 0.37", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.4", "4 -0.57", "40 0.4", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.36", "6 0.31", "7 -0.55", "8 -0.55", "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 { 1, 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 { "12", "1 1 acceptor", "1 11 cation", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 donor", "5 6 9 10 13 14 rings", "6 15 18 20 21 22 23 rings", "6 19 24 25 26 27 28 rings" } } }, count { heavy-atom 31, 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 14 } } }