PC-Compounds ::= { { id { id cid 53316305 }, 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 }, element { f, f, f, 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, 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, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 16, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 31, 31, 31 }, aid2 { 30, 30, 30, 17, 31, 17, 10, 12, 13, 9, 13, 13, 20, 38, 11, 14, 32, 11, 16, 17, 15, 33, 34, 18, 19, 21, 22, 35, 36, 37, 26, 39, 27, 40, 28, 41, 42, 23, 43, 24, 44, 25, 45, 25, 46, 30, 29, 47, 29, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 11, bottom 14, below 32, parity any, type tetrahedral } }, 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 }, conformers { { x { { 50246, 10, -4 }, { 63505, 10, -4 }, { 58562, 10, -4 }, { -48279, 10, -4 }, { -37497, 10, -4 }, { -4073, 10, -4 }, { -13923, 10, -4 }, { 5368, 10, -4 }, { -24654, 10, -4 }, { -15448, 10, -4 }, { -25407, 10, -4 }, { 7988, 10, -4 }, { -4636, 10, -4 }, { -23823, 10, -4 }, { 1974, 10, -3 }, { -1603, 10, -3 }, { -37617, 10, -4 }, { -35496, 10, -4 }, { -11386, 10, -4 }, { 5788, 10, -4 }, { 31142, 10, -4 }, { 19244, 10, -4 }, { 42046, 10, -4 }, { 30148, 10, -4 }, { 41549, 10, -4 }, { -34733, 10, -4 }, { -10622, 10, -4 }, { -1625, 10, -4 }, { -22296, 10, -4 }, { 53202, 10, -4 }, { -60982, 10, -4 }, { -33871, 10, -4 }, { 988, 10, -3 }, { 7108, 10, -4 }, { -8975, 10, -4 }, { -25936, 10, -4 }, { -13774, 10, -4 }, { 11525, 10, -4 }, { -45259, 10, -4 }, { -2136, 10, -4 }, { 16264, 10, -4 }, { 1888, 10, -4 }, { 31729, 10, -4 }, { 10463, 10, -4 }, { 50836, 10, -4 }, { 29669, 10, -4 }, { -43823, 10, -4 }, { -938, 10, -4 }, { 2584, 10, -4 }, { -12226, 10, -4 }, { -931, 10, -4 }, { -217, 10, -2 }, { -61414, 10, -4 }, { -62786, 10, -4 }, { -6872, 10, -3 } }, y { { 23847, 10, -4 }, { 6622, 10, -4 }, { 16072, 10, -4 }, { -874, 10, -3 }, { 2255, 10, -4 }, { -17433, 10, -4 }, { -7389, 10, -4 }, { -19738, 10, -4 }, { -1615, 10, -4 }, { -14754, 10, -4 }, { -7199, 10, -4 }, { -23482, 10, -4 }, { -14472, 10, -4 }, { 13577, 10, -4 }, { -14205, 10, -4 }, { -21006, 10, -4 }, { -3866, 10, -4 }, { 21196, 10, -4 }, { 19884, 10, -4 }, { -17649, 10, -4 }, { -18368, 10, -4 }, { -1439, 10, -4 }, { -9765, 10, -4 }, { 7164, 10, -4 }, { 3003, 10, -4 }, { 35124, 10, -4 }, { 3381, 10, -3 }, { -28781, 10, -4 }, { 4143, 10, -3 }, { 12207, 10, -4 }, { -6286, 10, -4 }, { -4489, 10, -4 }, { -33244, 10, -4 }, { -25705, 10, -4 }, { -1609, 10, -3 }, { -20299, 10, -4 }, { -31714, 10, -4 }, { -26952, 10, -4 }, { 16432, 10, -4 }, { 14217, 10, -4 }, { -17814, 10, -4 }, { -7846, 10, -4 }, { -2831, 10, -3 }, { 1938, 10, -4 }, { -13204, 10, -4 }, { 1709, 10, -3 }, { 41056, 10, -4 }, { 38722, 10, -4 }, { -38576, 10, -4 }, { -28901, 10, -4 }, { -27464, 10, -4 }, { 52273, 10, -4 }, { -11016, 10, -4 }, { 4478, 10, -4 }, { -10685, 10, -4 } }, z { { -2353, 10, -4 }, { -2841, 10, -4 }, { 16107, 10, -4 }, { 7216, 10, -4 }, { 24503, 10, -4 }, { 3607, 10, -4 }, { -15933, 10, -4 }, { -18029, 10, -4 }, { -7624, 10, -4 }, { 11568, 10, -4 }, { 6442, 10, -4 }, { 9463, 10, -4 }, { -10159, 10, -4 }, { -7836, 10, -4 }, { 8083, 10, -4 }, { 25319, 10, -4 }, { 13996, 10, -4 }, { -8323, 10, -4 }, { -7548, 10, -4 }, { -32131, 10, -4 }, { 1208, 10, -4 }, { 1368, 10, -3 }, { -69, 10, -4 }, { 12404, 10, -4 }, { 553, 10, -3 }, { -852, 10, -3 }, { -7744, 10, -4 }, { -39283, 10, -4 }, { -823, 10, -3 }, { 4154, 10, -4 }, { 13342, 10, -4 }, { -12862, 10, -4 }, { 4824, 10, -4 }, { 20143, 10, -4 }, { 32095, 10, -4 }, { 29904, 10, -4 }, { 24813, 10, -4 }, { -14476, 10, -4 }, { -8585, 10, -4 }, { -7047, 10, -4 }, { -35351, 10, -4 }, { -35094, 10, -4 }, { -3139, 10, -4 }, { 19117, 10, -4 }, { -5448, 10, -4 }, { 16804, 10, -4 }, { -8903, 10, -4 }, { -7489, 10, -4 }, { -36765, 10, -4 }, { -36544, 10, -4 }, { -50126, 10, -4 }, { -8377, 10, -4 }, { 232, 10, -2 }, { 1413, 10, -3 }, { 6994, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8AD10000000B" }, { 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 { 839313, 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 { 30447, 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 { "10165383 225 17560807649054290542", "10369192 42 17775574151485337857", "10670039 82 18041289790261304380", "11221954 11 18123461683481729421", "11578080 2 17630621016150024809", "12107698 1 18337387141417435650", "12788726 201 18113328717807140905", "12930653 34 18114742620824510939", "13402501 40 18335138712910439648", "13583140 156 17981047414499357727", "14279260 333 18187920652752276346", "14840074 17 18271803566565002021", "15163728 17 17845371055122055325", "17980427 23 18198915893109879351", "20600515 1 17822872956254409223", "21033648 29 17603585201527211043", "21756936 100 18335125506660996328", "21864079 5 18263066761265949474", "23559900 14 17829883235607451259", "392239 28 17895199942950921329", "5081480 168 17343527526188672700", "5104073 3 17895748483526370144", "5252454 2 17989196080050882794", "57527293 21 18201439130588247447", "57527585 21 17914033336280410133", "59444896 2 16545261601508724191", "5951187 136 16971377848328523269", "59755656 520 16773798116644708918", "6004065 56 18188214333799695611", "7288768 16 17822283540258875040" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58946, 10, -2 }, { 1074, 10, -2 }, { 4, 10, 0 }, { 267, 10, -2 }, { 943, 10, -2 }, { 379, 10, -2 }, { -243, 10, -2 }, { 551, 10, -2 }, { 525, 10, -2 }, { -204, 10, -2 }, { -161, 10, -2 }, { -76, 10, -2 }, { -276, 10, -2 }, { 24, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1260998, 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 { 3272, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 11, 4, 1, 18, 17, 23, 15, 8, 22, 16, 21, 13, 2, 7, 20, 9, 12, 19, 5, 10, 6, 14, 3 } } } } }, 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 { "40", "1 -0.34", "10 -0.04", "11 -0.12", "12 0.51", "13 0.55", "14 -0.14", "15 -0.14", "16 0.14", "17 0.71", "18 -0.15", "19 -0.15", "2 -0.34", "20 0.37", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "29 -0.15", "3 -0.34", "30 1.16", "31 0.28", "38 0.4", "39 0.15", "4 -0.43", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "52 0.15", "6 -0.52", "7 -0.7", "8 -0.82", "9 0.53" } }, { 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 { 84, 10, -1 } }, { 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 { "6", "1 5 acceptor", "1 8 donor", "4 6 7 8 13 cation", "6 14 18 19 26 27 29 rings", "6 15 21 22 23 24 25 rings", "6 6 7 9 10 11 13 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }