PC-Compounds ::= { { id { id cid 60188435 }, 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, 65, 66, 67, 68, 69 }, element { o, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 18, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 16, 55, 17, 19, 24, 29, 35, 30, 36, 11, 13, 17, 14, 15, 24, 19, 27, 54, 11, 12, 14, 37, 15, 38, 13, 16, 39, 19, 40, 41, 42, 23, 43, 44, 18, 20, 21, 45, 22, 46, 47, 22, 48, 49, 50, 51, 26, 52, 25, 26, 28, 53, 29, 56, 57, 30, 31, 58, 59, 32, 33, 60, 34, 61, 34, 62, 63, 64, 65, 66, 67, 68, 69 }, order { single, single, double, double, double, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 14, bottom 12, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 15, bottom 10, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 13, bottom 16, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 7, top 12, bottom 19, below 40, parity clockwise, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 44511, 10, -4 }, { 18233, 10, -4 }, { 15078, 10, -4 }, { -28659, 10, -4 }, { 35745, 10, -4 }, { -54029, 10, -4 }, { 19203, 10, -4 }, { -11211, 10, -4 }, { 29925, 10, -4 }, { 7949, 10, -4 }, { 7811, 10, -4 }, { 22081, 10, -4 }, { 266, 10, -2 }, { -3089, 10, -4 }, { -5377, 10, -4 }, { 31416, 10, -4 }, { 23633, 10, -4 }, { 35714, 10, -4 }, { 2317, 10, -3 }, { 37767, 10, -4 }, { 49572, 10, -4 }, { 52939, 10, -4 }, { -11797, 10, -4 }, { -23486, 10, -4 }, { -30488, 10, -4 }, { -24582, 10, -4 }, { 28216, 10, -4 }, { -43434, 10, -4 }, { 38027, 10, -4 }, { -54661, 10, -4 }, { -44357, 10, -4 }, { -66812, 10, -4 }, { -56508, 10, -4 }, { -67736, 10, -4 }, { 44679, 10, -4 }, { -66042, 10, -4 }, { 5606, 10, -4 }, { 8896, 10, -4 }, { 22005, 10, -4 }, { 37358, 10, -4 }, { 552, 10, -4 }, { -9329, 10, -4 }, { 31664, 10, -4 }, { 28235, 10, -4 }, { 36, 10, -1 }, { 34091, 10, -4 }, { 34199, 10, -4 }, { 49351, 10, -4 }, { 55784, 10, -4 }, { 5739, 10, -3 }, { 58979, 10, -4 }, { -7719, 10, -4 }, { -29184, 10, -4 }, { 36639, 10, -4 }, { 50238, 10, -4 }, { 1793, 10, -3 }, { 297, 10, -2 }, { 36645, 10, -4 }, { 48317, 10, -4 }, { -35718, 10, -4 }, { -75957, 10, -4 }, { -57225, 10, -4 }, { -77191, 10, -4 }, { 42483, 10, -4 }, { 43299, 10, -4 }, { 55042, 10, -4 }, { -63712, 10, -4 }, { -69419, 10, -4 }, { -73851, 10, -4 } }, y { { 29148, 10, -4 }, { 9493, 10, -4 }, { -11669, 10, -4 }, { 2923, 10, -4 }, { -32651, 10, -4 }, { 11807, 10, -4 }, { 10654, 10, -4 }, { 10788, 10, -4 }, { -6234, 10, -4 }, { 24272, 10, -4 }, { 19768, 10, -4 }, { 20979, 10, -4 }, { 9224, 10, -4 }, { 16235, 10, -4 }, { 12749, 10, -4 }, { 32972, 10, -4 }, { 6117, 10, -4 }, { -3419, 10, -4 }, { -4035, 10, -4 }, { -12327, 10, -4 }, { 2656, 10, -4 }, { -10547, 10, -4 }, { 912, 10, -3 }, { 4625, 10, -4 }, { 113, 10, -4 }, { 2503, 10, -4 }, { -18165, 10, -4 }, { -6893, 10, -4 }, { -2902, 10, -3 }, { -809, 10, -4 }, { -19813, 10, -4 }, { -7644, 10, -4 }, { -26649, 10, -4 }, { -20565, 10, -4 }, { -42855, 10, -4 }, { 17151, 10, -4 }, { 34957, 10, -4 }, { 28145, 10, -4 }, { 18482, 10, -4 }, { 9278, 10, -4 }, { 7942, 10, -4 }, { 22587, 10, -4 }, { 36331, 10, -4 }, { 41346, 10, -4 }, { -9796, 10, -4 }, { -22589, 10, -4 }, { -8059, 10, -4 }, { 11407, 10, -4 }, { 4927, 10, -4 }, { -18153, 10, -4 }, { -9609, 10, -4 }, { 10898, 10, -4 }, { -483, 10, -4 }, { 657, 10, -4 }, { 36907, 10, -4 }, { -21714, 10, -4 }, { -15363, 10, -4 }, { -37781, 10, -4 }, { -25396, 10, -4 }, { -24774, 10, -4 }, { -3597, 10, -4 }, { -36715, 10, -4 }, { -25901, 10, -4 }, { -45222, 10, -4 }, { -51902, 10, -4 }, { -39409, 10, -4 }, { 27227, 10, -4 }, { 11398, 10, -4 }, { 18248, 10, -4 } }, z { { 15956, 10, -4 }, { -30331, 10, -4 }, { 6169, 10, -4 }, { 18165, 10, -4 }, { 13643, 10, -4 }, { 5876, 10, -4 }, { -7239, 10, -4 }, { 5155, 10, -4 }, { 23256, 10, -4 }, { 8964, 10, -4 }, { -5792, 10, -4 }, { 14029, 10, -4 }, { 5266, 10, -4 }, { 15913, 10, -4 }, { -7165, 10, -4 }, { 1215, 10, -3 }, { -19705, 10, -4 }, { -19658, 10, -4 }, { 11374, 10, -4 }, { -32089, 10, -4 }, { -22669, 10, -4 }, { -29907, 10, -4 }, { -18324, 10, -4 }, { 7139, 10, -4 }, { -5456, 10, -4 }, { -17317, 10, -4 }, { 31231, 10, -4 }, { -4873, 10, -4 }, { 27199, 10, -4 }, { 737, 10, -4 }, { -10049, 10, -4 }, { 1173, 10, -4 }, { -9612, 10, -4 }, { -4002, 10, -4 }, { 9405, 10, -4 }, { 11388, 10, -4 }, { 9806, 10, -4 }, { -12763, 10, -4 }, { 24702, 10, -4 }, { 326, 10, -3 }, { 22058, 10, -4 }, { 22298, 10, -4 }, { 1727, 10, -4 }, { 18446, 10, -4 }, { -10726, 10, -4 }, { -31241, 10, -4 }, { -41533, 10, -4 }, { -29269, 10, -4 }, { -13966, 10, -4 }, { -23388, 10, -4 }, { -38963, 10, -4 }, { -28195, 10, -4 }, { -26693, 10, -4 }, { 26517, 10, -4 }, { 14719, 10, -4 }, { 29964, 10, -4 }, { 41704, 10, -4 }, { 33636, 10, -4 }, { 28309, 10, -4 }, { -1441, 10, -3 }, { 5365, 10, -4 }, { -13627, 10, -4 }, { -3665, 10, -4 }, { -1041, 10, -4 }, { 15404, 10, -4 }, { 10092, 10, -4 }, { 14992, 10, -4 }, { 20077, 10, -4 }, { 3786, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0396671300000005" }, { 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 { 1125816, 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 { 66533, 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 { "10319926 262 17703792484117612807", "11135609 12 17775565334307823700", "11763715 3 18120374255732917632", "11796584 16 18269550701953062751", "12107183 9 18197774411177504833", "12539765 74 18191585461846129460", "13150687 139 16660942062397292414", "13383661 66 17322152190789550266", "14863182 85 17749657584998889064", "15799311 1 17821733866539878523", "20775530 9 17678724653274060163", "23559900 14 17561372751297932789", "239999 70 18270398433390892428", "25222932 49 18124014974117135510", "27425 322 17975693111111105396", "4144715 1 17988092192157426217", "5104073 3 16844469244464680459", "513532 50 18343022233125311426", "6669772 16 18337950221084798864", "6823239 73 17917999377320120519" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6907, 10, -1 }, { 1482, 10, -2 }, { 365, 10, -2 }, { 32, 10, -1 }, { 2311, 10, -2 }, { 16, 10, -1 }, { -54, 10, -2 }, { 81, 10, -1 }, { -136, 10, -2 }, { -38, 10, -1 }, { 236, 10, -2 }, { -64, 10, -1 }, { 153, 10, -2 }, { -18, 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 { 1489882, 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 { 3811, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 11, 16, 17, 15, 7, 2, 14, 18, 8, 10, 12, 1, 4, 13, 3, 9, 6 } } } } }, 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 { "39", "1 -0.68", "11 0.44", "13 0.36", "14 0.3", "15 -0.03", "16 0.28", "17 0.58", "18 0.05", "19 0.57", "2 -0.57", "23 -0.15", "24 0.62", "25 -0.01", "26 -0.15", "27 0.3", "28 0.03", "29 0.28", "3 -0.57", "30 0.08", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.28", "36 0.28", "4 -0.57", "5 -0.56", "52 0.15", "53 0.15", "54 0.37", "55 0.4", "6 -0.36", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.66", "8 -0.47", "9 -0.73" } }, { 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 { 116, 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "4 18 20 21 22 rings", "5 7 10 11 12 13 rings", "5 8 10 11 14 15 rings", "6 28 30 31 32 33 34 rings", "6 8 15 23 24 25 26 rings" } } }, count { heavy-atom 36, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }