PC-Compounds ::= { { id { id cid 6224065 }, 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, 55, 56, 57, 58, 59, 60 }, element { s, o, o, o, o, 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, 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, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 22, 22, 22, 23, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30, 30, 32, 32, 33, 34, 34, 34 }, aid2 { 21, 27, 12, 13, 15, 19, 14, 23, 34, 31, 60, 31, 10, 11, 14, 21, 28, 12, 35, 36, 13, 37, 38, 39, 40, 41, 42, 15, 43, 44, 17, 20, 21, 22, 45, 46, 20, 24, 25, 23, 26, 47, 31, 48, 49, 24, 50, 26, 51, 52, 28, 29, 30, 32, 53, 33, 54, 33, 55, 56, 57, 58, 59 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 16, ltop 17, lbottom 21, right 20, rtop 18, rbottom 47, parity same, type planar } }, 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, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -49661, 10, -4 }, { 89252, 10, -4 }, { 35581, 10, -4 }, { 57818, 10, -4 }, { 18146, 10, -4 }, { -10962, 10, -4 }, { -31248, 10, -4 }, { 66576, 10, -4 }, { -49163, 10, -4 }, { 79319, 10, -4 }, { 65086, 10, -4 }, { 90922, 10, -4 }, { 77306, 10, -4 }, { 56665, 10, -4 }, { 43871, 10, -4 }, { -27504, 10, -4 }, { -20739, 10, -4 }, { -5561, 10, -4 }, { 21972, 10, -4 }, { -19914, 10, -4 }, { -41699, 10, -4 }, { -25535, 10, -4 }, { 13292, 10, -4 }, { -475, 10, -4 }, { 312, 10, -3 }, { 16886, 10, -4 }, { -64572, 10, -4 }, { -62309, 10, -4 }, { -7735, 10, -3 }, { -73242, 10, -4 }, { -23126, 10, -4 }, { -87995, 10, -4 }, { -8599, 10, -3 }, { 21236, 10, -4 }, { 79117, 10, -4 }, { 8039, 10, -3 }, { 64224, 10, -4 }, { 5604, 10, -3 }, { 91732, 10, -4 }, { 100345, 10, -4 }, { 76717, 10, -4 }, { 77969, 10, -4 }, { 46082, 10, -4 }, { 39485, 10, -4 }, { -22463, 10, -4 }, { -9837, 10, -4 }, { -24665, 10, -4 }, { -36195, 10, -4 }, { -20294, 10, -4 }, { -7168, 10, -4 }, { -701, 10, -4 }, { 23283, 10, -4 }, { -78989, 10, -4 }, { -71788, 10, -4 }, { -97968, 10, -4 }, { -94389, 10, -4 }, { 2782, 10, -3 }, { 12068, 10, -4 }, { 26407, 10, -4 }, { -9674, 10, -4 } }, y { { 13939, 10, -4 }, { 21024, 10, -4 }, { -4684, 10, -4 }, { -14419, 10, -4 }, { -26418, 10, -4 }, { -29108, 10, -4 }, { -28017, 10, -4 }, { 517, 10, -3 }, { 2341, 10, -4 }, { -999, 10, -4 }, { 19051, 10, -4 }, { 7999, 10, -4 }, { 27228, 10, -4 }, { -2438, 10, -4 }, { 4737, 10, -4 }, { 3707, 10, -4 }, { 1476, 10, -4 }, { 1215, 10, -4 }, { -2823, 10, -4 }, { 332, 10, -3 }, { 5938, 10, -4 }, { -11195, 10, -4 }, { -1374, 10, -3 }, { -1172, 10, -3 }, { 12132, 10, -4 }, { 10113, 10, -4 }, { 12639, 10, -4 }, { 6117, 10, -4 }, { 17071, 10, -4 }, { 3966, 10, -4 }, { -23521, 10, -4 }, { 14819, 10, -4 }, { 8353, 10, -4 }, { -33271, 10, -4 }, { -2296, 10, -4 }, { -10879, 10, -4 }, { 1866, 10, -3 }, { 23735, 10, -4 }, { 8872, 10, -4 }, { 3883, 10, -4 }, { 37243, 10, -4 }, { 28354, 10, -4 }, { 12951, 10, -4 }, { 8371, 10, -4 }, { 10145, 10, -4 }, { 881, 10, -4 }, { 4852, 10, -4 }, { -10833, 10, -4 }, { -12387, 10, -4 }, { -2029, 10, -3 }, { 22277, 10, -4 }, { 18888, 10, -4 }, { 22126, 10, -4 }, { -1073, 10, -4 }, { 1817, 10, -3 }, { 6688, 10, -4 }, { -27251, 10, -4 }, { -35767, 10, -4 }, { -42562, 10, -4 }, { -37142, 10, -4 } }, z { { 14594, 10, -4 }, { 8947, 10, -4 }, { -12398, 10, -4 }, { -5253, 10, -4 }, { -12703, 10, -4 }, { 17221, 10, -4 }, { 7111, 10, -4 }, { 3613, 10, -4 }, { -8438, 10, -4 }, { 7292, 10, -4 }, { 8111, 10, -4 }, { 3286, 10, -4 }, { 412, 10, -3 }, { -2548, 10, -4 }, { -6038, 10, -4 }, { 2926, 10, -4 }, { 16415, 10, -4 }, { -942, 10, -3 }, { -1141, 10, -3 }, { -8386, 10, -4 }, { 1743, 10, -4 }, { 23493, 10, -4 }, { -11582, 10, -4 }, { -10586, 10, -4 }, { -9247, 10, -4 }, { -10241, 10, -4 }, { 6035, 10, -4 }, { -6124, 10, -4 }, { 9807, 10, -4 }, { -14795, 10, -4 }, { 15099, 10, -4 }, { 1044, 10, -4 }, { -11103, 10, -4 }, { -583, 10, -4 }, { 18178, 10, -4 }, { 2715, 10, -4 }, { 19034, 10, -4 }, { 4199, 10, -4 }, { -7614, 10, -4 }, { 7032, 10, -4 }, { 8494, 10, -4 }, { -6767, 10, -4 }, { -12929, 10, -4 }, { 3335, 10, -4 }, { 22911, 10, -4 }, { 15521, 10, -4 }, { -18074, 10, -4 }, { 25973, 10, -4 }, { 33051, 10, -4 }, { -10831, 10, -4 }, { -8395, 10, -4 }, { -10313, 10, -4 }, { 19274, 10, -4 }, { -24308, 10, -4 }, { 3772, 10, -4 }, { -17791, 10, -4 }, { 5764, 10, -4 }, { 4801, 10, -4 }, { -3138, 10, -4 }, { 11742, 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 "005EF8C100000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1001688, 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 { 61053, 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 18334574646919551332", "10076449 9 11672061952124832509", "10670039 82 12751250190199489890", "10674148 151 13984664763264252252", "10930396 42 17822282509424941452", "11135609 187 18339080390030696179", "11315181 36 17132116828325825037", "12592606 108 11674885498122630941", "12838862 33 17894904127437007565", "13383665 225 14045482024234839257", "13811026 1 18408888463906763323", "150020 25 14045736036700132572", "15198563 99 11959464400669939762", "15461852 350 17132112480705865013", "1577012 14 14476696182233468762", "15840311 113 18272654524525506660", "15849732 13 15213306318050255535", "17899979 19 17561365101439557040", "18603816 31 14273742901250582641", "19301679 30 14274002279274149424", "19315958 150 17822010896162114946", "2026 5 8718287732155121688", "21057603 130 13406797749142938584", "21403212 168 17168143421382708867", "21792961 116 11600014254161404348", "22224240 67 18411135831746748606", "23576562 1 12390924861909770257", "24180151 214 16271933692200545959", "24771293 8 17988649575280019365", "249057 3 17603589642233160492", "4173938 306 18114172025855709149", "4258327 124 17417812893645279692", "4366758 6 18334857212343344467", "439807 62 7997971280661288824", "4403749 210 18268149945413769346", "54039377 194 10809340032010327848", "57527293 21 16806172197870605214", "5758199 1 18273214192353643956", "6009941 240 18261394490111265352", "6669772 16 18040716918791647411", "9953998 17 17894628197574487760" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65838, 10, -2 }, { 2823, 10, -2 }, { 272, 10, -2 }, { 165, 10, -2 }, { 1788, 10, -2 }, { 196, 10, -2 }, { -47, 10, -2 }, { -2226, 10, -2 }, { -287, 10, -2 }, { 225, 10, -2 }, { -86, 10, -2 }, { -154, 10, -2 }, { 46, 10, -2 }, { 155, 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 { 1398562, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3676, 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 { 4, 33, 48, 28, 32, 26, 34, 14, 51, 50, 30, 12, 49, 17, 40, 29, 24, 43, 45, 9, 35, 36, 39, 42, 16, 47, 31, 8, 20, 53, 27, 46, 25, 22, 18, 6, 52, 44, 54, 15, 13, 2, 21, 41, 1, 19, 23, 11, 10, 3, 37, 38, 5, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.08", "10 0.3", "11 0.3", "12 0.28", "13 0.28", "14 0.57", "15 0.34", "16 -0.09", "17 0.14", "18 0.03", "19 0.08", "2 -0.56", "20 -0.18", "21 0.33", "22 0.06", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.04", "28 0.23", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.66", "32 -0.15", "33 -0.15", "34 0.28", "4 -0.57", "47 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.65", "60 0.5", "7 -0.57", "8 -0.66", "9 -0.57" } }, { 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 { 112, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 acceptor", "3 6 7 31 anion", "5 1 9 21 27 28 rings", "6 18 19 23 24 25 26 rings", "6 2 8 10 11 12 13 rings", "6 27 28 29 30 32 33 rings" } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }