PC-Compounds ::= { { id { id cid 2833926 }, 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, 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, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 13, 15, 20, 6, 7, 11, 12, 17, 20, 8, 30, 31, 9, 32, 33, 10, 34, 35, 10, 36, 37, 38, 39, 12, 13, 15, 14, 16, 18, 16, 19, 21, 40, 41, 22, 42, 23, 43, 24, 25, 26, 23, 44, 45, 46, 47, 48, 27, 49, 28, 50, 29, 51, 29, 52, 53 }, order { double, 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, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, 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 { { 33689, 10, -4 }, { -17462, 10, -4 }, { -16036, 10, -4 }, { 20184, 10, -4 }, { -7288, 10, -4 }, { 27377, 10, -4 }, { 19686, 10, -4 }, { 41675, 10, -4 }, { 3386, 10, -3 }, { 41886, 10, -4 }, { 13595, 10, -4 }, { 691, 10, -4 }, { 21936, 10, -4 }, { 15763, 10, -4 }, { -5694, 10, -4 }, { 2429, 10, -4 }, { -14697, 10, -4 }, { 23391, 10, -4 }, { -333, 10, -3 }, { -8801, 10, -4 }, { -28216, 10, -4 }, { 17631, 10, -4 }, { 4286, 10, -4 }, { -957, 10, -4 }, { -29522, 10, -4 }, { -39184, 10, -4 }, { -42046, 10, -4 }, { -51708, 10, -4 }, { -5314, 10, -3 }, { 27789, 10, -4 }, { 22122, 10, -4 }, { 1402, 10, -3 }, { 14535, 10, -4 }, { 47236, 10, -4 }, { 468, 10, -2 }, { 3346, 10, -3 }, { 38978, 10, -4 }, { 3765, 10, -3 }, { 52225, 10, -4 }, { -8891, 10, -4 }, { -15889, 10, -4 }, { 33822, 10, -4 }, { -13722, 10, -4 }, { 23558, 10, -4 }, { -196, 10, -4 }, { 887, 10, -3 }, { -6286, 10, -4 }, { 102, 10, -4 }, { -20986, 10, -4 }, { -38242, 10, -4 }, { -43163, 10, -4 }, { -60349, 10, -4 }, { -62893, 10, -4 } }, y { { -9009, 10, -4 }, { -12977, 10, -4 }, { 28621, 10, -4 }, { 14077, 10, -4 }, { 12202, 10, -4 }, { 21004, 10, -4 }, { 21144, 10, -4 }, { 24025, 10, -4 }, { 24162, 10, -4 }, { 31618, 10, -4 }, { 231, 10, -3 }, { 1298, 10, -4 }, { -9878, 10, -4 }, { -23087, 10, -4 }, { -12044, 10, -4 }, { -24133, 10, -4 }, { 17213, 10, -4 }, { -34669, 10, -4 }, { -36765, 10, -4 }, { 1878, 10, -3 }, { 10707, 10, -4 }, { -47237, 10, -4 }, { -48283, 10, -4 }, { 13245, 10, -4 }, { -954, 10, -4 }, { 16463, 10, -4 }, { -6981, 10, -4 }, { 10436, 10, -4 }, { -1287, 10, -4 }, { 14855, 10, -4 }, { 30287, 10, -4 }, { 30458, 10, -4 }, { 15156, 10, -4 }, { 14639, 10, -4 }, { 29878, 10, -4 }, { 30107, 10, -4 }, { 14772, 10, -4 }, { 41631, 10, -4 }, { 3294, 10, -3 }, { 15605, 10, -4 }, { 28088, 10, -4 }, { -34119, 10, -4 }, { -37843, 10, -4 }, { -56206, 10, -4 }, { -58069, 10, -4 }, { 17962, 10, -4 }, { 1567, 10, -3 }, { 2392, 10, -4 }, { -5433, 10, -4 }, { 25624, 10, -4 }, { -16098, 10, -4 }, { 14879, 10, -4 }, { -5976, 10, -4 } }, z { { -5834, 10, -4 }, { 8883, 10, -4 }, { 19706, 10, -4 }, { -2298, 10, -4 }, { 5598, 10, -4 }, { 8407, 10, -4 }, { -15106, 10, -4 }, { 3962, 10, -4 }, { -19938, 10, -4 }, { -9291, 10, -4 }, { -215, 10, -4 }, { 3495, 10, -4 }, { -2417, 10, -4 }, { -416, 10, -4 }, { 5535, 10, -4 }, { 3424, 10, -4 }, { -6021, 10, -4 }, { -2399, 10, -4 }, { 5296, 10, -4 }, { 17922, 10, -4 }, { -7284, 10, -4 }, { -528, 10, -4 }, { 3315, 10, -4 }, { 29598, 10, -4 }, { -14695, 10, -4 }, { -1021, 10, -4 }, { -15867, 10, -4 }, { -2194, 10, -4 }, { -9616, 10, -4 }, { 17471, 10, -4 }, { 10942, 10, -4 }, { -13912, 10, -4 }, { -22715, 10, -4 }, { 282, 10, -3 }, { 11677, 10, -4 }, { -29132, 10, -4 }, { -22388, 10, -4 }, { -7849, 10, -4 }, { -12664, 10, -4 }, { -1519, 10, -3 }, { -5142, 10, -4 }, { -5398, 10, -4 }, { 829, 10, -3 }, { -207, 10, -3 }, { 477, 10, -3 }, { 2998, 10, -3 }, { 38851, 10, -4 }, { 29259, 10, -4 }, { -19703, 10, -4 }, { 4728, 10, -4 }, { -21663, 10, -4 }, { 2659, 10, -4 }, { -10535, 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 "002B3E0600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1063499, 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 { 40619, 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 { "11045515 52 17541663807305628198", "11135609 187 18337113367638677812", "11370993 70 18335695104485632052", "12293681 160 18059580251292573688", "12553582 1 17400095071307529498", "12788726 201 17487337041336362267", "13004483 165 16967164519337543379", "13009979 54 17555170246838528635", "13140716 1 18410008857655386019", "13149001 5 17554042525907704889", "133893 2 18190480267575161624", "138480 1 18048593724954368310", "13911987 19 18263935512728088813", "14068700 675 18128806461503145250", "14114211 68 18336847358591306549", "14713325 29 17753335571178286051", "19319366 153 18341602742244901415", "20587220 17 18054823657649997425", "20602899 9 18338810033991501180", "20642791 105 17975971287277748944", "22149856 69 18263380191564233881", "22907989 373 17469883745554104542", "23419403 2 17607563204678952691", "23559900 14 18339068277352684859", "238 59 18187939326056879350", "266924 78 18119843289556819945", "352729 6 18338802320467724874", "394222 165 18040703805722905130", "4409770 3 17977104892155739778", "46194498 28 18041829607431042981", "484989 97 18337398265108789410", "6287921 2 18187086118235353325", "6992083 37 17119736081507557473", "9981440 41 18336823199157654008" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56924, 10, -2 }, { 781, 10, -2 }, { 564, 10, -2 }, { 173, 10, -2 }, { 685, 10, -2 }, { 788, 10, -2 }, { 78, 10, -2 }, { -608, 10, -2 }, { -385, 10, -2 }, { -533, 10, -2 }, { 35, 10, -2 }, { 19, 10, -2 }, { -153, 10, -2 }, { -102, 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 { 1243675, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3061, 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 "2010.05.05" }, value ivec { 1, 16, 2, 12, 13, 15, 3, 4, 10, 9, 11, 14, 5, 6, 7, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.57", "11 0.11", "12 0.12", "13 0.47", "14 0.09", "15 0.47", "16 0.09", "17 0.44", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.57", "21 -0.14", "22 -0.15", "23 -0.15", "24 0.06", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "4 -0.84", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "5 -0.47", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 0.37", "7 0.37" } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "6 11 12 13 14 15 16 rings", "6 14 16 18 19 22 23 rings", "6 21 25 26 27 28 29 rings", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 29, 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 1 } } }