PC-Compounds ::= { { id { id cid 53239962 }, 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, 73 }, element { f, f, f, f, o, o, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 23, 23, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35, 35, 36, 36, 36, 37, 39, 40, 40, 41 }, aid2 { 39, 42, 42, 42, 27, 29, 38, 14, 15, 18, 16, 17, 20, 21, 22, 60, 22, 23, 61, 22, 24, 32, 38, 69, 35, 38, 71, 16, 43, 44, 17, 45, 46, 47, 48, 49, 50, 19, 51, 52, 21, 53, 54, 55, 56, 57, 58, 59, 24, 25, 26, 27, 62, 28, 63, 28, 64, 30, 31, 33, 65, 34, 66, 33, 34, 67, 68, 37, 39, 37, 40, 42, 70, 41, 41, 72, 73 }, order { single, single, single, single, single, single, double, 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, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, 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, 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, 73 }, conformers { { x { { -83791, 10, -4 }, { -76347, 10, -4 }, { -5595, 10, -3 }, { -62628, 10, -4 }, { 12125, 10, -4 }, { -38186, 10, -4 }, { 61559, 10, -4 }, { 6702, 10, -3 }, { 54997, 10, -4 }, { 37421, 10, -4 }, { 53994, 10, -4 }, { -38989, 10, -4 }, { -57682, 10, -4 }, { 72315, 10, -4 }, { 50818, 10, -4 }, { 77756, 10, -4 }, { 5625, 10, -3 }, { 5637, 10, -3 }, { 65783, 10, -4 }, { 72215, 10, -4 }, { 67612, 10, -4 }, { 49446, 10, -4 }, { 33979, 10, -4 }, { 44481, 10, -4 }, { 22918, 10, -4 }, { 44093, 10, -4 }, { 22695, 10, -4 }, { 33085, 10, -4 }, { -574, 10, -4 }, { -9992, 10, -4 }, { -396, 10, -3 }, { -26183, 10, -4 }, { -22796, 10, -4 }, { -16766, 10, -4 }, { -66592, 10, -4 }, { -71115, 10, -4 }, { -62349, 10, -4 }, { -44349, 10, -4 }, { -79603, 10, -4 }, { -84127, 10, -4 }, { -88372, 10, -4 }, { -66582, 10, -4 }, { 68783, 10, -4 }, { 80687, 10, -4 }, { 45915, 10, -4 }, { 43157, 10, -4 }, { 82653, 10, -4 }, { 8542, 10, -3 }, { 48006, 10, -4 }, { 59766, 10, -4 }, { 54954, 10, -4 }, { 46472, 10, -4 }, { 6153, 10, -3 }, { 75569, 10, -4 }, { 79934, 10, -4 }, { 64261, 10, -4 }, { 76532, 10, -4 }, { 72644, 10, -4 }, { 7427, 10, -3 }, { 50141, 10, -4 }, { 3203, 10, -3 }, { 15102, 10, -4 }, { 52114, 10, -4 }, { 32686, 10, -4 }, { -7404, 10, -4 }, { 3118, 10, -4 }, { -30034, 10, -4 }, { -18623, 10, -4 }, { -45291, 10, -4 }, { -52431, 10, -4 }, { -61517, 10, -4 }, { -91112, 10, -4 }, { -98501, 10, -4 } }, y { { 13625, 10, -4 }, { -46644, 10, -4 }, { -41996, 10, -4 }, { -37584, 10, -4 }, { 41713, 10, -4 }, { 1087, 10, -4 }, { -25105, 10, -4 }, { -34262, 10, -4 }, { 1588, 10, -4 }, { 14932, 10, -4 }, { 10721, 10, -4 }, { 23906, 10, -4 }, { 10745, 10, -4 }, { -34712, 10, -4 }, { -26478, 10, -4 }, { -32895, 10, -4 }, { -24671, 10, -4 }, { -26851, 10, -4 }, { -20334, 10, -4 }, { -32497, 10, -4 }, { -5379, 10, -4 }, { 8753, 10, -4 }, { 21312, 10, -4 }, { 18534, 10, -4 }, { 29038, 10, -4 }, { 2369, 10, -3 }, { 3409, 10, -3 }, { 31476, 10, -4 }, { 37286, 10, -4 }, { 46236, 10, -4 }, { 23876, 10, -4 }, { 28363, 10, -4 }, { 41774, 10, -4 }, { 19415, 10, -4 }, { -233, 10, -4 }, { -23685, 10, -4 }, { -12848, 10, -4 }, { 10839, 10, -4 }, { 1547, 10, -4 }, { -21904, 10, -4 }, { -9289, 10, -4 }, { -37179, 10, -4 }, { -45038, 10, -4 }, { -33277, 10, -4 }, { -36269, 10, -4 }, { -18818, 10, -4 }, { -23098, 10, -4 }, { -40541, 10, -4 }, { -26231, 10, -4 }, { -14345, 10, -4 }, { -37456, 10, -4 }, { -22216, 10, -4 }, { -21802, 10, -4 }, { -2525, 10, -3 }, { -39967, 10, -4 }, { -33974, 10, -4 }, { -22539, 10, -4 }, { -3599, 10, -4 }, { -1338, 10, -4 }, { 1082, 10, -4 }, { 14812, 10, -4 }, { 31094, 10, -4 }, { 21707, 10, -4 }, { 3551, 10, -3 }, { 56691, 10, -4 }, { 16747, 10, -4 }, { 48858, 10, -4 }, { 8913, 10, -4 }, { 3101, 10, -3 }, { -14946, 10, -4 }, { 19601, 10, -4 }, { -30211, 10, -4 }, { -7897, 10, -4 } }, z { { -1276, 10, -3 }, { 2903, 10, -4 }, { -3023, 10, -4 }, { 17134, 10, -4 }, { 12913, 10, -4 }, { 5107, 10, -4 }, { -576, 10, -3 }, { 21114, 10, -4 }, { -27807, 10, -4 }, { -19349, 10, -4 }, { -5152, 10, -4 }, { -145, 10, -4 }, { -3466, 10, -4 }, { -3019, 10, -4 }, { 4153, 10, -4 }, { 11194, 10, -4 }, { 18369, 10, -4 }, { -19311, 10, -4 }, { -29459, 10, -4 }, { 34661, 10, -4 }, { -2696, 10, -3 }, { -17323, 10, -4 }, { -7709, 10, -4 }, { 995, 10, -4 }, { -4156, 10, -4 }, { 14061, 10, -4 }, { 8886, 10, -4 }, { 17848, 10, -4 }, { 9667, 10, -4 }, { 4589, 10, -4 }, { 11476, 10, -4 }, { 3126, 10, -4 }, { 132, 10, -3 }, { 8206, 10, -4 }, { -4022, 10, -4 }, { -386, 10, -4 }, { 147, 10, -4 }, { 933, 10, -4 }, { -8723, 10, -4 }, { -5086, 10, -4 }, { -9255, 10, -4 }, { 4068, 10, -4 }, { -428, 10, -3 }, { -9931, 10, -4 }, { 3269, 10, -4 }, { 2441, 10, -4 }, { 12044, 10, -4 }, { 12958, 10, -4 }, { 25433, 10, -4 }, { 19681, 10, -4 }, { -21763, 10, -4 }, { -20296, 10, -4 }, { -39473, 10, -4 }, { -2958, 10, -3 }, { 3682, 10, -3 }, { 42049, 10, -4 }, { 36185, 10, -4 }, { -17384, 10, -4 }, { -34676, 10, -4 }, { -36731, 10, -4 }, { -27903, 10, -4 }, { -11389, 10, -4 }, { 21099, 10, -4 }, { 27939, 10, -4 }, { 3159, 10, -4 }, { 15626, 10, -4 }, { -2629, 10, -4 }, { 9944, 10, -4 }, { -3787, 10, -4 }, { 3893, 10, -4 }, { -6673, 10, -4 }, { -5582, 10, -4 }, { -12917, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032C609A00000001" }, { 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 { 1041923, 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 { 71244, 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 { "10533779 1 11747222432290143526", "10864689 126 18412265039321656725", "11478447 62 17314786301414754586", "117089 54 18202016412040147972", "11973864 118 18334286553588616274", "12013929 112 18041268874140494677", "12120059 9 17988060254781003269", "12661589 4 18342458119679117812", "12975358 362 10591762052092542290", "13383668 262 18409731764906352656", "13553643 44 17899710230402327347", "1361 4 18410574006669090016", "13782708 43 18130793395295502533", "15160629 35 8502368962283877730", "15399244 9 18051693536840942251", "15455200 100 17897711082235411146", "15510800 12 18200881780734109725", "16990366 60 18342454829201633656", "19303781 99 18269538490880973348", "19841028 212 18410289198860723488", "20156587 161 17752755837157986730", "2026 5 18129664235966977047", "208703 8 18341325587841415484", "21585483 132 18261393296147598138", "23569914 152 12469194586035832024", "24983565 74 18130221687661120375", "42767 23 18261680289867101830", "437795 139 18267303141166792240", "50009960 94 18340190913363788364", "50742298 180 18271522001442133230", "636783 107 18335698321970226498", "9831232 110 18267020733992481901" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 78864, 10, -2 }, { 3087, 10, -2 }, { 763, 10, -2 }, { 238, 10, -2 }, { 3541, 10, -2 }, { 65, 10, -2 }, { -26, 10, -2 }, { 4346, 10, -2 }, { -498, 10, -2 }, { 28, 10, -2 }, { 356, 10, -2 }, { -793, 10, -2 }, { 173, 10, -2 }, { -109, 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 { 1706192, 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 { 4333, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 133, 68, 7, 75, 112, 146, 154, 143, 141, 82, 33, 5, 61, 98, 140, 74, 40, 142, 114, 159, 103, 52, 80, 96, 62, 139, 149, 87, 155, 106, 158, 31, 147, 92, 56, 81, 124, 69, 148, 10, 111, 122, 113, 94, 65, 55, 34, 22, 83, 127, 59, 101, 157, 128, 86, 12, 64, 77, 105, 35, 120, 9, 123, 109, 134, 49, 48, 37, 73, 102, 108, 153, 88, 100, 129, 118, 70, 51, 21, 46, 15, 151, 145, 107, 50, 63, 150, 72, 30, 57, 156, 138, 117, 8, 79, 131, 66, 14, 116, 110, 16, 121, 28, 67, 38, 25, 125, 91, 19, 45, 137, 32, 95, 85, 160, 43, 126, 27, 42, 99, 104, 135, 20, 115, 39, 6, 130, 53, 93, 29, 84, 54, 11, 78, 3, 23, 119, 132, 152, 18, 71, 2, 60, 97, 13, 41, 144, 36, 89, 17, 136, 90, 44, 4, 58, 47, 24, 76, 26 } } } } }, 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 { "55", "1 -0.19", "10 0.03", "11 -0.57", "12 -0.55", "13 -0.55", "14 0.27", "15 0.27", "16 0.27", "17 0.27", "18 0.27", "2 -0.34", "20 0.27", "21 0.37", "22 0.27", "23 -0.15", "24 0.23", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 0.08", "3 -0.34", "30 -0.15", "31 -0.15", "32 0.12", "33 -0.15", "34 -0.15", "35 0.12", "36 -0.14", "37 -0.15", "38 0.69", "39 0.19", "4 -0.34", "40 -0.15", "41 -0.15", "42 1.16", "5 -0.17", "6 -0.57", "60 0.4", "61 0.27", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.37", "7 -0.81", "70 0.15", "71 0.37", "72 0.15", "73 0.15", "8 -0.81", "9 -0.85" } }, { 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 { 132, 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 { "14", "1 10 donor", "1 12 donor", "1 13 donor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 cation", "1 9 donor", "4 9 10 11 22 cation", "5 10 11 22 23 24 rings", "6 23 24 25 26 27 28 rings", "6 29 30 31 32 33 34 rings", "6 35 36 37 39 40 41 rings", "6 7 8 14 15 16 17 rings" } } }, count { heavy-atom 42, 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 9 } } }