PC-Compounds ::= { { id { id cid 49792229 }, 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 }, element { f, f, f, 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, 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, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 23, 25, 25, 25, 26, 26, 27, 28, 28, 30, 30, 31, 31, 32, 32, 33, 33 }, aid2 { 29, 29, 29, 13, 24, 34, 56, 8, 10, 12, 13, 18, 17, 24, 45, 11, 14, 13, 15, 16, 35, 36, 19, 37, 17, 38, 20, 21, 19, 39, 40, 41, 42, 22, 43, 26, 44, 27, 29, 24, 25, 46, 47, 28, 48, 49, 27, 50, 51, 30, 31, 32, 52, 33, 53, 34, 54, 34, 55 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -54162, 10, -4 }, { -67784, 10, -4 }, { -46512, 10, -4 }, { -11668, 10, -4 }, { 26915, 10, -4 }, { 108448, 10, -4 }, { -29902, 10, -4 }, { -29186, 10, -4 }, { 24807, 10, -4 }, { -16663, 10, -4 }, { -78, 10, -2 }, { -40122, 10, -4 }, { -16073, 10, -4 }, { -11578, 10, -4 }, { 5941, 10, -4 }, { -51041, 10, -4 }, { 11003, 10, -4 }, { -41147, 10, -4 }, { 2326, 10, -4 }, { -48982, 10, -4 }, { -63233, 10, -4 }, { -59113, 10, -4 }, { 46835, 10, -4 }, { 31749, 10, -4 }, { 52194, 10, -4 }, { -73364, 10, -4 }, { -71304, 10, -4 }, { 67191, 10, -4 }, { -56915, 10, -4 }, { 75325, 10, -4 }, { 72921, 10, -4 }, { 89189, 10, -4 }, { 86786, 10, -4 }, { 94919, 10, -4 }, { -36132, 10, -4 }, { -44248, 10, -4 }, { -1805, 10, -3 }, { 12436, 10, -4 }, { -4715, 10, -3 }, { -46822, 10, -4 }, { -38437, 10, -4 }, { 5667, 10, -4 }, { -39525, 10, -4 }, { -65032, 10, -4 }, { 30433, 10, -4 }, { 49514, 10, -4 }, { 51364, 10, -4 }, { 47446, 10, -4 }, { 49178, 10, -4 }, { -82862, 10, -4 }, { -79325, 10, -4 }, { 70976, 10, -4 }, { 66686, 10, -4 }, { 95473, 10, -4 }, { 91127, 10, -4 }, { 110663, 10, -4 } }, y { { -38699, 10, -4 }, { -37142, 10, -4 }, { -33583, 10, -4 }, { 42363, 10, -4 }, { -14374, 10, -4 }, { -4749, 10, -4 }, { 15686, 10, -4 }, { 28551, 10, -4 }, { 6637, 10, -4 }, { 11828, 10, -4 }, { 21378, 10, -4 }, { 12424, 10, -4 }, { 32313, 10, -4 }, { 398, 10, -4 }, { 20137, 10, -4 }, { 4292, 10, -4 }, { 8573, 10, -4 }, { 35364, 10, -4 }, { -1206, 10, -4 }, { -9233, 10, -4 }, { 10272, 10, -4 }, { -16777, 10, -4 }, { -2665, 10, -4 }, { -424, 10, -3 }, { -857, 10, -3 }, { 2728, 10, -4 }, { -10797, 10, -4 }, { -7552, 10, -4 }, { -3124, 10, -3 }, { -17841, 10, -4 }, { 3678, 10, -4 }, { -169, 10, -2 }, { 4617, 10, -4 }, { -567, 10, -3 }, { 674, 10, -3 }, { 21502, 10, -4 }, { -7315, 10, -4 }, { 27853, 10, -4 }, { 38132, 10, -4 }, { 28864, 10, -4 }, { 44474, 10, -4 }, { -10346, 10, -4 }, { -13969, 10, -4 }, { 20772, 10, -4 }, { 14134, 10, -4 }, { 794, 10, -3 }, { -7667, 10, -4 }, { -3597, 10, -4 }, { -19098, 10, -4 }, { 7381, 10, -4 }, { -16494, 10, -4 }, { -26629, 10, -4 }, { 11764, 10, -4 }, { -24943, 10, -4 }, { 13419, 10, -4 }, { 3659, 10, -4 } }, z { { -5332, 10, -4 }, { 11544, 10, -4 }, { 14306, 10, -4 }, { 10919, 10, -4 }, { -16962, 10, -4 }, { 7103, 10, -4 }, { -2462, 10, -4 }, { 3227, 10, -4 }, { -6541, 10, -4 }, { -4412, 10, -4 }, { 582, 10, -4 }, { -12162, 10, -4 }, { 5659, 10, -4 }, { -10327, 10, -4 }, { 89, 10, -4 }, { -5782, 10, -4 }, { -5809, 10, -4 }, { 7513, 10, -4 }, { -1099, 10, -3 }, { -3057, 10, -4 }, { -2591, 10, -4 }, { 2861, 10, -4 }, { -10896, 10, -4 }, { -1199, 10, -3 }, { 2159, 10, -4 }, { 3326, 10, -4 }, { 6054, 10, -4 }, { 3481, 10, -4 }, { 5772, 10, -4 }, { -1269, 10, -4 }, { 9452, 10, -4 }, { -52, 10, -4 }, { 10671, 10, -4 }, { 5919, 10, -4 }, { -2067, 10, -3 }, { -1675, 10, -3 }, { -14357, 10, -4 }, { 407, 10, -3 }, { -1182, 10, -4 }, { 1422, 10, -3 }, { 12927, 10, -4 }, { -15705, 10, -4 }, { -5543, 10, -4 }, { -4714, 10, -4 }, { -2574, 10, -4 }, { -11717, 10, -4 }, { -19546, 10, -4 }, { 10721, 10, -4 }, { 2984, 10, -4 }, { 5795, 10, -4 }, { 10663, 10, -4 }, { -5956, 10, -4 }, { 13173, 10, -4 }, { -3778, 10, -4 }, { 15338, 10, -4 }, { 11462, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7C4E50000000F" }, { 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 { 1005799, 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 { 40695, 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 { "10 15 17988920055524626084", "10100884 174 18261110820423292602", "10391435 84 18410287008326935079", "11135609 99 18335702779966522198", "11181472 205 11600009860884431698", "11756154 5 18412545418559733735", "12522641 68 16955044719178001733", "12643181 29 18335419063560143239", "13740195 50 18342730833307322658", "14068700 675 18260271875506679613", "14150022 121 17275108280130098169", "14279260 333 18261109656265258131", "15274700 256 18335980957247145594", "15461852 350 17894352147188912540", "15538507 19 18197494236885801207", "15728490 51 18334573543097287778", "17686467 74 18411130343312015096", "18608769 82 18341890792811156490", "19303781 99 18042405910248694847", "19611394 137 18342738541882406752", "20721686 146 11599460065909456259", "22002106 203 18127688438994202535", "22899556 10 17621050763736690985", "23576562 1 9727047855325790107", "249057 3 8069735309156985124", "2747138 104 18202007612237428220", "3383291 50 18408325484242603322", "3418910 222 18271815622977071328", "3711267 37 13830129512271490818", "4073 2 18199752440584154836", "4461854 278 17846499253527959710", "44802255 64 8358257043063990025", "4616759 239 17917433090715064243", "5104073 3 17844252817637114166", "5109719 28 17418088828952649436", "54583773 228 18334583486495191724", "5719381 82 17967819375210801219", "58902169 19 17022913362596452463", "59682541 35 18131346411115304760", "6698420 124 13901895731854882342", "9663363 56 18272365353183977973", "9953998 17 18130791127357019921", "999808 66 18272647948302640054" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64533, 10, -2 }, { 3038, 10, -2 }, { 403, 10, -2 }, { 116, 10, -2 }, { 6692, 10, -2 }, { 14, 10, -2 }, { 11, 10, -2 }, { 1977, 10, -2 }, { -965, 10, -2 }, { -1009, 10, -2 }, { -168, 10, -2 }, { 15, 10, -2 }, { 18, 10, -2 }, { 154, 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 { 1407754, 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 { 3535, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 15, 35, 110, 111, 47, 139, 94, 71, 102, 166, 163, 18, 159, 165, 27, 185, 52, 6, 11, 149, 160, 90, 173, 38, 135, 181, 175, 108, 154, 145, 42, 188, 195, 91, 182, 130, 1, 55, 193, 150, 132, 167, 124, 169, 176, 29, 31, 133, 32, 118, 98, 162, 9, 190, 141, 125, 100, 121, 87, 171, 189, 49, 12, 172, 192, 187, 73, 61, 53, 112, 186, 109, 179, 144, 36, 4, 183, 153, 77, 58, 13, 168, 107, 75, 113, 158, 123, 115, 177, 7, 76, 54, 82, 138, 50, 128, 43, 174, 170, 157, 161, 105, 37, 3, 99, 8, 63, 74, 156, 45, 140, 96, 56, 60, 191, 101, 116, 72, 103, 106, 184, 152, 30, 147, 137, 5, 194, 122, 2, 64, 92, 22, 86, 66, 14, 67, 83, 79, 146, 143, 114, 80, 95, 70, 136, 129, 81, 59, 180, 151, 62, 16, 68, 65, 131, 148, 28, 33, 120, 57, 48, 34, 84, 178, 10, 119, 51, 25, 142, 155, 127, 97, 19, 126, 88, 85, 23, 69, 46, 93, 26, 24, 17, 78, 104, 164, 134, 40, 41, 44, 39, 21, 89, 20, 117 } } } } }, 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 { "47", "1 -0.34", "10 0.1", "11 0.09", "12 0.51", "13 0.54", "14 -0.15", "15 -0.15", "16 -0.14", "17 0.12", "18 0.3", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.14", "23 0.06", "24 0.57", "25 0.14", "26 -0.15", "27 -0.15", "28 -0.14", "29 1.16", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.08", "37 0.15", "38 0.15", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.45", "6 -0.53", "7 -0.49", "8 -0.34", "9 -0.55" } }, { 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 { 8, 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 { "8", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 9 donor", "5 7 8 10 11 13 rings", "6 10 11 14 15 17 19 rings", "6 16 20 21 22 26 27 rings", "6 28 30 31 32 33 34 rings" } } }, count { heavy-atom 34, 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 4 } } }