PC-Compounds ::= { { id { id cid 6109566 }, 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, 61, 62, 63, 64 }, element { s, f, o, o, o, o, o, 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, 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, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 38, 38, 38 }, aid2 { 13, 14, 37, 15, 27, 18, 24, 12, 30, 38, 31, 11, 12, 13, 13, 20, 31, 32, 57, 15, 39, 40, 14, 16, 41, 42, 17, 43, 18, 19, 21, 22, 44, 25, 26, 23, 45, 23, 46, 47, 31, 48, 49, 28, 50, 29, 51, 52, 53, 54, 30, 55, 30, 56, 33, 34, 35, 58, 36, 59, 37, 60, 37, 61, 62, 63, 64 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 1, lbottom 12, right 16, rtop 43, rbottom 17, parity opposite, 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, 61, 62, 63, 64 }, conformers { { x { { -16111, 10, -4 }, { 9964, 10, -4 }, { -6261, 10, -4 }, { 30175, 10, -4 }, { 16319, 10, -4 }, { -70429, 10, -4 }, { 17062, 10, -4 }, { -5045, 10, -4 }, { -2756, 10, -3 }, { 31471, 10, -4 }, { -3122, 10, -4 }, { 5057, 10, -4 }, { -16937, 10, -4 }, { 115, 10, -4 }, { 2728, 10, -4 }, { 7499, 10, -4 }, { 21414, 10, -4 }, { 32163, 10, -4 }, { 23738, 10, -4 }, { -38412, 10, -4 }, { 45236, 10, -4 }, { 36811, 10, -4 }, { 47559, 10, -4 }, { 35441, 10, -4 }, { -47794, 10, -4 }, { -39794, 10, -4 }, { -1236, 10, -4 }, { -58557, 10, -4 }, { -50557, 10, -4 }, { -59937, 10, -4 }, { 26798, 10, -4 }, { 25982, 10, -4 }, { 31994, 10, -4 }, { 14557, 10, -4 }, { 26584, 10, -4 }, { 9146, 10, -4 }, { 15161, 10, -4 }, { -71222, 10, -4 }, { -12795, 10, -4 }, { 3629, 10, -4 }, { 12369, 10, -4 }, { 429, 10, -3 }, { 3345, 10, -4 }, { 1547, 10, -3 }, { 53718, 10, -4 }, { 3862, 10, -3 }, { 57737, 10, -4 }, { 45635, 10, -4 }, { 3546, 10, -3 }, { -46821, 10, -4 }, { -32543, 10, -4 }, { -8301, 10, -4 }, { -302, 10, -4 }, { 8449, 10, -4 }, { -65834, 10, -4 }, { -51022, 10, -4 }, { 39789, 10, -4 }, { 40895, 10, -4 }, { 934, 10, -3 }, { 31259, 10, -4 }, { 246, 10, -4 }, { -80159, 10, -4 }, { -72554, 10, -4 }, { -62655, 10, -4 } }, y { { 1853, 10, -3 }, { -71187, 10, -4 }, { -14722, 10, -4 }, { 14056, 10, -4 }, { 22492, 10, -4 }, { 4266, 10, -4 }, { -8417, 10, -4 }, { 13159, 10, -4 }, { 5598, 10, -4 }, { -20095, 10, -4 }, { 8148, 10, -4 }, { 19896, 10, -4 }, { 11475, 10, -4 }, { 23727, 10, -4 }, { -5857, 10, -4 }, { 30335, 10, -4 }, { 34832, 10, -4 }, { 26561, 10, -4 }, { 47579, 10, -4 }, { 5258, 10, -4 }, { 31039, 10, -4 }, { 52056, 10, -4 }, { 43786, 10, -4 }, { 3131, 10, -4 }, { 15582, 10, -4 }, { -54, 10, -2 }, { -28012, 10, -4 }, { 15246, 10, -4 }, { -5736, 10, -4 }, { 4588, 10, -4 }, { -9056, 10, -4 }, { -33136, 10, -4 }, { -43121, 10, -4 }, { -36006, 10, -4 }, { -55975, 10, -4 }, { -48861, 10, -4 }, { -58846, 10, -4 }, { -6916, 10, -4 }, { 8124, 10, -4 }, { 14924, 10, -4 }, { -594, 10, -3 }, { -9184, 10, -4 }, { 32882, 10, -4 }, { 5415, 10, -3 }, { 24752, 10, -4 }, { 61982, 10, -4 }, { 4728, 10, -3 }, { 999, 10, -4 }, { 5307, 10, -4 }, { 2392, 10, -3 }, { -13499, 10, -4 }, { -34278, 10, -4 }, { -31904, 10, -4 }, { -28374, 10, -4 }, { 23315, 10, -4 }, { -14307, 10, -4 }, { -18822, 10, -4 }, { -41016, 10, -4 }, { -28808, 10, -4 }, { -63749, 10, -4 }, { -51111, 10, -4 }, { -5535, 10, -4 }, { -16295, 10, -4 }, { -728, 10, -3 } }, z { { -3545, 10, -4 }, { -3647, 10, -4 }, { 26059, 10, -4 }, { -16529, 10, -4 }, { 16296, 10, -4 }, { -18669, 10, -4 }, { -18881, 10, -4 }, { 19082, 10, -4 }, { 16667, 10, -4 }, { -4416, 10, -4 }, { 32614, 10, -4 }, { 12276, 10, -4 }, { 12374, 10, -4 }, { -1198, 10, -4 }, { 32598, 10, -4 }, { -10127, 10, -4 }, { -8208, 10, -4 }, { -11467, 10, -4 }, { -3044, 10, -4 }, { 7728, 10, -4 }, { -9561, 10, -4 }, { -1138, 10, -4 }, { -4395, 10, -4 }, { -9033, 10, -4 }, { 7754, 10, -4 }, { -1163, 10, -4 }, { 25834, 10, -4 }, { -1113, 10, -4 }, { -10029, 10, -4 }, { -10006, 10, -4 }, { -11436, 10, -4 }, { -4223, 10, -4 }, { 3441, 10, -4 }, { -11694, 10, -4 }, { 3633, 10, -4 }, { -11502, 10, -4 }, { -3839, 10, -4 }, { -27495, 10, -4 }, { 37759, 10, -4 }, { 37953, 10, -4 }, { 27371, 10, -4 }, { 42922, 10, -4 }, { -19859, 10, -4 }, { -453, 10, -4 }, { -12131, 10, -4 }, { 288, 10, -3 }, { -2927, 10, -4 }, { -12425, 10, -4 }, { 172, 10, -3 }, { 14659, 10, -4 }, { -1235, 10, -4 }, { 20327, 10, -4 }, { 36017, 10, -4 }, { 20779, 10, -4 }, { -1047, 10, -4 }, { -1666, 10, -3 }, { 1309, 10, -4 }, { 9315, 10, -4 }, { -17843, 10, -4 }, { 9602, 10, -4 }, { -17306, 10, -4 }, { -33668, 10, -4 }, { -21997, 10, -4 }, { -34311, 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 "005D397E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1201504, 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 { 5076, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11062273 29 17968659298492843749", "11135609 149 18191010236538391437", "11720765 8 18194114118992612541", "12156800 1 17408786066817043480", "12202916 173 18114456765698538146", "12597179 24 18116157851193088672", "1361 2 18411422800065764772", "14659021 117 16894541772645130366", "14675020 138 18271801384585011232", "15400415 2 18266744769321999997", "15484559 13 17896020178989446697", "15664445 248 18262792948125844857", "15968369 26 18336809979723265307", "16993438 75 17687187903674084298", "17138139 8 17273413000629730869", "19315092 285 17773587231121526770", "19319366 153 18271239529684142215", "20721686 124 18335413616877097124", "20775438 99 18335696152732251107", "20775530 9 17907317467385335430", "21133410 171 16813453971013132547", "21133410 52 18270390604293935726", "23569914 152 17543037128475407981", "3103668 31 17329999504134269542", "3388396 114 17902248719261849030", "3882209 13 17902215724958746510", "6677587 24 17900222512383373565" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 73431, 10, -2 }, { 1163, 10, -2 }, { 942, 10, -2 }, { 257, 10, -2 }, { 2463, 10, -2 }, { 1531, 10, -2 }, { 202, 10, -2 }, { -827, 10, -2 }, { -873, 10, -2 }, { -164, 10, -1 }, { -202, 10, -2 }, { 182, 10, -2 }, { 49, 10, -2 }, { -103, 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 { 1571135, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4112, 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, 25, 47, 7, 45, 46, 21, 44, 14, 42, 4, 43, 6, 49, 48, 3, 32, 11, 41, 19, 33, 16, 10, 31, 9, 2, 34, 50, 40, 27, 52, 24, 30, 12, 22, 39, 38, 18, 36, 20, 28, 51, 35, 15, 26, 17, 37, 5, 29, 13, 23, 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 { "52", "1 -0.24", "10 -0.55", "11 0.3", "12 0.62", "13 0.65", "14 0.12", "15 0.28", "16 -0.18", "17 0.03", "18 0.08", "19 -0.15", "2 -0.19", "20 0.18", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.34", "25 -0.15", "26 -0.15", "27 0.28", "28 -0.15", "29 -0.15", "3 -0.56", "30 0.08", "31 0.57", "32 0.12", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.19", "38 0.28", "4 -0.36", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "50 0.15", "51 0.15", "55 0.15", "56 0.15", "57 0.37", "58 0.15", "59 0.15", "6 -0.36", "60 0.15", "61 0.15", "7 -0.57", "8 -0.42", "9 -0.63" } }, { 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 { 114, 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 10 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 1 8 12 13 14 rings", "6 17 18 19 21 22 23 rings", "6 20 25 26 28 29 30 rings", "6 32 33 34 35 36 37 rings" } } }, count { heavy-atom 38, 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 2 } } }