PC-Compounds ::= { { id { id cid 54661088 }, 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, 70, 71, 72 }, element { o, o, o, o, o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 35 }, aid2 { 17, 53, 18, 19, 21, 34, 35, 11, 13, 19, 15, 16, 21, 19, 22, 46, 18, 29, 47, 31, 32, 33, 12, 15, 36, 14, 17, 37, 14, 16, 38, 18, 39, 40, 41, 20, 42, 43, 25, 44, 26, 23, 24, 45, 27, 48, 49, 28, 50, 51, 26, 52, 54, 28, 55, 56, 57, 58, 30, 59, 60, 31, 61, 62, 63, 64, 34, 65, 66, 35, 67, 68, 69, 70, 71, 72 }, 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, single, single, single, single, double, 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, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 6, top 15, bottom 12, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 14, bottom 17, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 6, top 14, bottom 16, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 12, top 18, bottom 13, below 39, parity counterclockwise, 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, 70, 71, 72 }, conformers { { x { { 32739, 10, -4 }, { -11061, 10, -4 }, { 29677, 10, -4 }, { 5008, 10, -4 }, { -81179, 10, -4 }, { 23898, 10, -4 }, { 7414, 10, -4 }, { 46012, 10, -4 }, { -15648, 10, -4 }, { -59673, 10, -4 }, { 25442, 10, -4 }, { 16255, 10, -4 }, { 9765, 10, -4 }, { 6958, 10, -4 }, { 1995, 10, -3 }, { 2593, 10, -4 }, { 2436, 10, -3 }, { -7439, 10, -4 }, { 32965, 10, -4 }, { -8172, 10, -4 }, { 1185, 10, -4 }, { 56719, 10, -4 }, { 58646, 10, -4 }, { 70216, 10, -4 }, { -15033, 10, -4 }, { -10883, 10, -4 }, { 67378, 10, -4 }, { 74481, 10, -4 }, { -29935, 10, -4 }, { -37664, 10, -4 }, { -52759, 10, -4 }, { -72943, 10, -4 }, { -60957, 10, -4 }, { -80014, 10, -4 }, { -68301, 10, -4 }, { 3578, 10, -3 }, { 10973, 10, -4 }, { 7978, 10, -4 }, { 9918, 10, -4 }, { 18412, 10, -4 }, { 27262, 10, -4 }, { 17725, 10, -4 }, { 30623, 10, -4 }, { -12073, 10, -4 }, { 54566, 10, -4 }, { 48127, 10, -4 }, { -11576, 10, -4 }, { 64061, 10, -4 }, { 49248, 10, -4 }, { 69851, 10, -4 }, { 77454, 10, -4 }, { -23771, 10, -4 }, { 3777, 10, -3 }, { -16011, 10, -4 }, { 61198, 10, -4 }, { 745, 10, -2 }, { 85359, 10, -4 }, { 71351, 10, -4 }, { -32914, 10, -4 }, { -32097, 10, -4 }, { -34128, 10, -4 }, { -35226, 10, -4 }, { -56505, 10, -4 }, { -54479, 10, -4 }, { -72022, 10, -4 }, { -78995, 10, -4 }, { -66542, 10, -4 }, { -51167, 10, -4 }, { -74728, 10, -4 }, { -9013, 10, -3 }, { -69797, 10, -4 }, { -62609, 10, -4 } }, y { { 363, 10, -2 }, { 2634, 10, -3 }, { -8758, 10, -4 }, { -19424, 10, -4 }, { -18334, 10, -4 }, { 3974, 10, -4 }, { -7588, 10, -4 }, { -3055, 10, -4 }, { 20341, 10, -4 }, { 254, 10, -4 }, { 9465, 10, -4 }, { 21942, 10, -4 }, { 5234, 10, -4 }, { 19709, 10, -4 }, { -1249, 10, -4 }, { -5108, 10, -4 }, { 34797, 10, -4 }, { 22463, 10, -4 }, { -3009, 10, -4 }, { -11703, 10, -4 }, { -16736, 10, -4 }, { -9832, 10, -4 }, { -24065, 10, -4 }, { -3369, 10, -4 }, { -21161, 10, -4 }, { -23658, 10, -4 }, { -2265, 10, -3 }, { -9168, 10, -4 }, { 22499, 10, -4 }, { 10018, 10, -4 }, { 12427, 10, -4 }, { 341, 10, -3 }, { -9146, 10, -4 }, { -9449, 10, -4 }, { -21711, 10, -4 }, { 11842, 10, -4 }, { 22603, 10, -4 }, { 3624, 10, -4 }, { 2644, 10, -3 }, { 277, 10, -3 }, { -9389, 10, -4 }, { 43484, 10, -4 }, { 34478, 10, -4 }, { -10027, 10, -4 }, { -979, 10, -3 }, { 1069, 10, -4 }, { 1719, 10, -3 }, { -29957, 10, -4 }, { -29241, 10, -4 }, { 757, 10, -3 }, { -6379, 10, -4 }, { -26148, 10, -4 }, { 44529, 10, -4 }, { -30733, 10, -4 }, { -22776, 10, -4 }, { -30929, 10, -4 }, { -10214, 10, -4 }, { -2558, 10, -4 }, { 25623, 10, -4 }, { 30753, 10, -4 }, { 6679, 10, -4 }, { 2009, 10, -4 }, { 16162, 10, -4 }, { 2041, 10, -3 }, { 9925, 10, -4 }, { 864, 10, -3 }, { -4511, 10, -4 }, { -12176, 10, -4 }, { -14496, 10, -4 }, { -7167, 10, -4 }, { -28463, 10, -4 }, { -27173, 10, -4 } }, z { { -17847, 10, -4 }, { -10212, 10, -4 }, { 23399, 10, -4 }, { -33261, 10, -4 }, { 4085, 10, -4 }, { 5116, 10, -4 }, { -13247, 10, -4 }, { 8224, 10, -4 }, { 11809, 10, -4 }, { 2619, 10, -4 }, { -8317, 10, -4 }, { -8212, 10, -4 }, { 8278, 10, -4 }, { 3958, 10, -4 }, { -17833, 10, -4 }, { -292, 10, -4 }, { -6546, 10, -4 }, { 865, 10, -4 }, { 12981, 10, -4 }, { 4289, 10, -4 }, { -21877, 10, -4 }, { 15108, 10, -4 }, { 10011, 10, -4 }, { 12259, 10, -4 }, { -4071, 10, -4 }, { -16525, 10, -4 }, { -2445, 10, -4 }, { -1199, 10, -4 }, { 11512, 10, -4 }, { 7349, 10, -4 }, { 6812, 10, -4 }, { -2849, 10, -4 }, { 13841, 10, -4 }, { -7035, 10, -4 }, { 9254, 10, -4 }, { -10883, 10, -4 }, { -17798, 10, -4 }, { 18965, 10, -4 }, { 12133, 10, -4 }, { -2792, 10, -3 }, { -18775, 10, -4 }, { -5933, 10, -4 }, { 2434, 10, -4 }, { 14267, 10, -4 }, { 25847, 10, -4 }, { -772, 10, -4 }, { 20564, 10, -4 }, { 17516, 10, -4 }, { 784, 10, -3 }, { 1207, 10, -3 }, { 19933, 10, -4 }, { -27, 10, -4 }, { -16616, 10, -4 }, { -22933, 10, -4 }, { -11497, 10, -4 }, { -3234, 10, -4 }, { -1835, 10, -4 }, { -9365, 10, -4 }, { 21577, 10, -4 }, { 4636, 10, -4 }, { -2494, 10, -4 }, { 14416, 10, -4 }, { 16427, 10, -4 }, { -53, 10, -3 }, { -11615, 10, -4 }, { 4671, 10, -4 }, { 2208, 10, -3 }, { 17679, 10, -4 }, { -15214, 10, -4 }, { -10542, 10, -4 }, { 1774, 10, -3 }, { 1632, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03420FE000000001" }, { 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 { 785612, 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 { 65979, 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 { "10190206 1 10953737747188035230", "11135609 99 18334576883985576467", "11578080 2 17129280225016044192", "12035758 1 17560792217700968050", "12106331 60 18269541776673327161", "12422481 6 18131062740650949383", "12838863 1 18272079527289540047", "13383668 362 18198048390861388168", "13811026 1 18410006616024848617", "14040221 8 17531522089305348493", "14068700 675 17967809414538264904", "14955137 171 18409732820798271176", "15219462 58 17469327388349673411", "15849732 13 18412259523908597066", "16991971 28 18335991891484619026", "16992727 255 8934707912051079274", "16994733 274 12751518470499292259", "20028762 73 18411419492682919499", "21304304 249 18411699889965509099", "21583282 1 17604446217931624700", "21781051 124 17988651770408643534", "22149856 69 17488204694130535547", "22956985 138 17982739562646721527", "392239 28 16702014292944945233", "4340502 62 16056879134928296087", "439807 62 18041564763111411035", "563151 248 16486962995047465261", "6328613 192 8142082070358005923", "9896288 288 17558836087752480393" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66603, 10, -2 }, { 1964, 10, -2 }, { 345, 10, -2 }, { 195, 10, -2 }, { 1831, 10, -2 }, { 207, 10, -2 }, { 94, 10, -2 }, { -1294, 10, -2 }, { -722, 10, -2 }, { -85, 10, -2 }, { 117, 10, -2 }, { -113, 10, -2 }, { -7, 10, -1 }, { -139, 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 { 1409713, 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 { 3693, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 30, 3, 21, 32, 34, 8, 12, 24, 25, 31, 16, 17, 23, 11, 18, 7, 9, 29, 19, 27, 13, 15, 20, 10, 22, 14, 5, 26, 33, 6, 2, 4 } } } } }, 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 { "35", "1 -0.68", "10 -0.81", "11 0.3", "13 0.44", "14 0.06", "15 0.3", "16 -0.03", "17 0.28", "18 0.57", "19 0.69", "2 -0.57", "20 -0.15", "21 0.62", "22 0.3", "25 -0.15", "26 -0.14", "29 0.3", "3 -0.57", "31 0.27", "32 0.27", "33 0.27", "34 0.28", "35 0.28", "4 -0.57", "44 0.15", "46 0.37", "47 0.37", "5 -0.56", "52 0.15", "53 0.4", "54 0.15", "6 -0.66", "7 -0.47", "8 -0.73", "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 { 13, 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 { "13", "1 1 acceptor", "1 1 donor", "1 10 cation", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "1 9 donor", "5 22 23 24 27 28 rings", "6 5 10 32 33 34 35 rings", "6 7 16 20 21 25 26 rings", "8 6 7 11 12 13 14 15 16 rings" } } }, count { heavy-atom 35, 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 4 } } }