PC-Compounds ::= { { id { id cid 69424608 }, 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 }, element { f, f, f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 24, 24, 24, 25, 25, 25, 26, 27, 27, 28, 28, 30, 30, 30 }, aid2 { 22, 22, 22, 29, 6, 11, 15, 12, 13, 23, 23, 24, 39, 23, 26, 11, 12, 13, 14, 16, 19, 18, 31, 17, 32, 20, 21, 18, 22, 33, 26, 34, 27, 35, 28, 36, 25, 37, 38, 30, 40, 41, 42, 29, 43, 29, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -56933, 10, -4 }, { -60815, 10, -4 }, { -57492, 10, -4 }, { 56636, 10, -4 }, { -1595, 10, -3 }, { -5249, 10, -4 }, { 8748, 10, -4 }, { 1533, 10, -3 }, { 25222, 10, -4 }, { 1945, 10, -4 }, { -11781, 10, -4 }, { 5362, 10, -4 }, { 10111, 10, -4 }, { -21744, 10, -4 }, { -29495, 10, -4 }, { 18631, 10, -4 }, { -38968, 10, -4 }, { -34748, 10, -4 }, { 18701, 10, -4 }, { 22419, 10, -4 }, { 27683, 10, -4 }, { -53633, 10, -4 }, { 1649, 10, -3 }, { 6484, 10, -4 }, { 7893, 10, -4 }, { 26081, 10, -4 }, { 35256, 10, -4 }, { 4052, 10, -3 }, { 44307, 10, -4 }, { -1011, 10, -4 }, { -18874, 10, -4 }, { -31814, 10, -4 }, { -42267, 10, -4 }, { 19697, 10, -4 }, { 15517, 10, -4 }, { 24911, 10, -4 }, { -3897, 10, -4 }, { 8728, 10, -4 }, { 21115, 10, -4 }, { 18331, 10, -4 }, { 5459, 10, -4 }, { 33093, 10, -4 }, { 38214, 10, -4 }, { 47567, 10, -4 }, { 1464, 10, -4 }, { 311, 10, -4 }, { -11561, 10, -4 } }, y { { -1337, 10, -3 }, { -1127, 10, -4 }, { -22565, 10, -4 }, { -35673, 10, -4 }, { -14845, 10, -4 }, { -22588, 10, -4 }, { 19559, 10, -4 }, { 42051, 10, -4 }, { 28419, 10, -4 }, { -3003, 10, -4 }, { -2791, 10, -4 }, { -15382, 10, -4 }, { 7594, 10, -4 }, { 6515, 10, -4 }, { -17878, 10, -4 }, { -20633, 10, -4 }, { -9104, 10, -4 }, { 3524, 10, -4 }, { 5295, 10, -4 }, { -32593, 10, -4 }, { -13752, 10, -4 }, { -1156, 10, -3 }, { 29385, 10, -4 }, { 4459, 10, -3 }, { 58977, 10, -4 }, { 16182, 10, -4 }, { -37673, 10, -4 }, { -18833, 10, -4 }, { -30793, 10, -4 }, { 62071, 10, -4 }, { 15961, 10, -4 }, { -27458, 10, -4 }, { 10693, 10, -4 }, { -4335, 10, -4 }, { -38079, 10, -4 }, { -4445, 10, -4 }, { 428, 10, -2 }, { 3779, 10, -3 }, { 4946, 10, -3 }, { 60949, 10, -4 }, { 65888, 10, -4 }, { 15344, 10, -4 }, { -46979, 10, -4 }, { -13486, 10, -4 }, { 55618, 10, -4 }, { 72475, 10, -4 }, { 60574, 10, -4 } }, z { { -14269, 10, -4 }, { 3345, 10, -4 }, { 5488, 10, -4 }, { -9325, 10, -4 }, { -1771, 10, -4 }, { -5053, 10, -4 }, { 3321, 10, -4 }, { 2178, 10, -4 }, { 18515, 10, -4 }, { 4243, 10, -4 }, { 3943, 10, -4 }, { -1401, 10, -4 }, { 9406, 10, -4 }, { 7974, 10, -4 }, { -3568, 10, -4 }, { -3452, 10, -4 }, { 23, 10, -3 }, { 6211, 10, -4 }, { 19958, 10, -4 }, { 2647, 10, -4 }, { -11533, 10, -4 }, { -1308, 10, -4 }, { 8307, 10, -4 }, { -8758, 10, -4 }, { -13616, 10, -4 }, { 24133, 10, -4 }, { 663, 10, -4 }, { -13517, 10, -4 }, { -7419, 10, -4 }, { -25571, 10, -4 }, { 12469, 10, -4 }, { -8075, 10, -4 }, { 9333, 10, -4 }, { 24813, 10, -4 }, { 9014, 10, -4 }, { -16427, 10, -4 }, { -5706, 10, -4 }, { -17067, 10, -4 }, { 5969, 10, -4 }, { -16361, 10, -4 }, { -5451, 10, -4 }, { 32367, 10, -4 }, { 5416, 10, -4 }, { -19817, 10, -4 }, { -34059, 10, -4 }, { -28698, 10, -4 }, { -2307, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042355E000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 716749, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45781, 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 18195536900034080586", "11049842 53 17765152061803570496", "11297750 10 18198330776740124864", "12788726 201 17976547100595808786", "133893 2 18056786383613833571", "13590594 115 18267880388786397025", "13757389 114 16033540153577100782", "14950920 106 17984736461337816483", "15297060 5 17695638737144964817", "15927050 60 17842553226164707846", "16988056 13 18336256903715177933", "17980427 26 15982252064116235792", "18785283 64 18265331900757744490", "20642791 105 17688587165871064602", "20642791 239 18122654848785893286", "20739085 24 18266444576850770736", "21049683 271 18342463634290434474", "21641784 216 18121808070102718910", "22182313 1 18266999731343194461", "23366157 5 18339077219459141035", "23559900 14 18409450319224344667", "24771750 20 17977399548402666526", "283562 15 18051986814092038954", "3103668 31 17905050257508768725", "3388396 114 17902275258249420212", "340366 18 17760365887846389580", "350125 39 18202570553574482963", "4066623 53 18264195916257590189", "4409770 3 17546166298794539017", "5081480 168 18343863312107329861", "5104073 3 18060425738050487763", "59755656 215 18129659828385876064", "9981440 41 17765705115492686475" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56339, 10, -2 }, { 962, 10, -2 }, { 781, 10, -2 }, { 172, 10, -2 }, { 938, 10, -2 }, { 1736, 10, -2 }, { -22, 10, -2 }, { -1494, 10, -2 }, { 203, 10, -2 }, { -311, 10, -2 }, { 503, 10, -2 }, { -109, 10, -2 }, { 224, 10, -2 }, { 226, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1242868, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3041, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 7, 16, 25, 15, 3, 23, 20, 17, 18, 1, 28, 29, 14, 9, 13, 21, 12, 4, 8, 30, 11, 26, 27, 22, 19, 10, 24, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "38", "1 -0.34", "10 -0.05", "11 -0.2", "12 0.23", "13 0.36", "14 -0.11", "15 -0.18", "16 0.05", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 1.16", "23 0.72", "24 0.37", "26 0.16", "27 -0.15", "28 -0.15", "29 0.19", "3 -0.34", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "39 0.4", "4 -0.19", "42 0.15", "43 0.15", "44 0.15", "5 0.6", "6 -0.71", "7 -0.62", "8 -0.87", "9 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 30 hydrophobe", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "4 7 8 9 23 cation", "5 5 6 10 11 12 rings", "6 16 20 21 27 28 29 rings", "6 5 11 14 15 17 18 rings", "6 7 9 13 19 23 26 rings" } } }, count { heavy-atom 30, 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 3 } } }