PC-Compounds ::= { { id { id cid 53465560 }, 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 }, element { s, 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, 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, 1, 1, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26 }, aid2 { 2, 3, 4, 11, 7, 8, 17, 20, 44, 14, 26, 9, 27, 28, 10, 29, 30, 10, 31, 32, 33, 34, 12, 13, 14, 15, 18, 35, 22, 19, 36, 17, 24, 25, 37, 38, 39, 19, 40, 43, 21, 41, 42, 23, 26, 23, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, 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, single, single, single, double, double, single, single, single, single, single, single, 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 }, conformers { { x { { 20487, 10, -4 }, { 9627, 10, -4 }, { 2992, 10, -3 }, { 14284, 10, -4 }, { -39793, 10, -4 }, { 3183, 10, -4 }, { 3281, 10, -4 }, { 24013, 10, -4 }, { 7501, 10, -4 }, { 1609, 10, -3 }, { 29756, 10, -4 }, { 23532, 10, -4 }, { 43676, 10, -4 }, { 909, 10, -3 }, { 31226, 10, -4 }, { -61909, 10, -4 }, { -54194, 10, -4 }, { 51373, 10, -4 }, { 45148, 10, -4 }, { -3287, 10, -3 }, { -18082, 10, -4 }, { 2199, 10, -4 }, { -11644, 10, -4 }, { -77058, 10, -4 }, { -5855, 10, -3 }, { -10284, 10, -4 }, { -5957, 10, -4 }, { 1732, 10, -4 }, { 32545, 10, -4 }, { 27557, 10, -4 }, { -1054, 10, -4 }, { 13512, 10, -4 }, { 22523, 10, -4 }, { 9751, 10, -4 }, { 4885, 10, -3 }, { 26549, 10, -4 }, { -58768, 10, -4 }, { -56954, 10, -4 }, { -57401, 10, -4 }, { 62212, 10, -4 }, { -35678, 10, -4 }, { -36078, 10, -4 }, { 51141, 10, -4 }, { -36842, 10, -4 }, { 7284, 10, -4 }, { -17302, 10, -4 }, { -8085, 10, -3 }, { -82261, 10, -4 }, { -79652, 10, -4 }, { -64195, 10, -4 }, { -61044, 10, -4 }, { -47931, 10, -4 }, { -14707, 10, -4 } }, y { { -9732, 10, -4 }, { -326, 10, -3 }, { -18187, 10, -4 }, { -18153, 10, -4 }, { 6084, 10, -4 }, { 21301, 10, -4 }, { -27959, 10, -4 }, { -24156, 10, -4 }, { -4053, 10, -3 }, { -35154, 10, -4 }, { 2918, 10, -4 }, { 13262, 10, -4 }, { 2349, 10, -4 }, { 14175, 10, -4 }, { 23037, 10, -4 }, { -4652, 10, -4 }, { 8031, 10, -4 }, { 12124, 10, -4 }, { 22468, 10, -4 }, { 18173, 10, -4 }, { 16609, 10, -4 }, { 8067, 10, -4 }, { 9353, 10, -4 }, { -2463, 10, -4 }, { -16038, 10, -4 }, { 22335, 10, -4 }, { -23801, 10, -4 }, { -30047, 10, -4 }, { -28456, 10, -4 }, { -16748, 10, -4 }, { -4634, 10, -3 }, { -46955, 10, -4 }, { -42789, 10, -4 }, { -30922, 10, -4 }, { -5578, 10, -4 }, { 31179, 10, -4 }, { -7658, 10, -4 }, { 16144, 10, -4 }, { 11063, 10, -4 }, { 11679, 10, -4 }, { 26694, 10, -4 }, { 2074, 10, -3 }, { 30077, 10, -4 }, { 3802, 10, -4 }, { 2469, 10, -4 }, { 4672, 10, -4 }, { 395, 10, -4 }, { -1157, 10, -3 }, { 5497, 10, -4 }, { -25068, 10, -4 }, { -13369, 10, -4 }, { -18675, 10, -4 }, { 28097, 10, -4 } }, z { { -13186, 10, -4 }, { -20323, 10, -4 }, { -20281, 10, -4 }, { 195, 10, -4 }, { -1035, 10, -4 }, { -6975, 10, -4 }, { -2147, 10, -4 }, { 9732, 10, -4 }, { 534, 10, -3 }, { 1662, 10, -3 }, { -5023, 10, -4 }, { 1962, 10, -4 }, { -5703, 10, -4 }, { 2879, 10, -4 }, { 8269, 10, -4 }, { -4821, 10, -4 }, { -785, 10, -4 }, { 605, 10, -4 }, { 7591, 10, -4 }, { 3516, 10, -4 }, { 3526, 10, -4 }, { 13232, 10, -4 }, { 13489, 10, -4 }, { -5129, 10, -4 }, { 4847, 10, -4 }, { -6393, 10, -4 }, { 201, 10, -3 }, { -12771, 10, -4 }, { 4381, 10, -4 }, { 16946, 10, -4 }, { 8894, 10, -4 }, { -1209, 10, -4 }, { 21079, 10, -4 }, { 24504, 10, -4 }, { -11021, 10, -4 }, { 13758, 10, -4 }, { -14903, 10, -4 }, { -7641, 10, -4 }, { 9266, 10, -4 }, { 87, 10, -4 }, { -2813, 10, -4 }, { 13699, 10, -4 }, { 12503, 10, -4 }, { -10528, 10, -4 }, { 21015, 10, -4 }, { 21497, 10, -4 }, { 4741, 10, -4 }, { -8275, 10, -4 }, { -12186, 10, -4 }, { 227, 10, -3 }, { 15175, 10, -4 }, { 4471, 10, -4 }, { -14462, 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 "032FD1D800000003" }, { 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 { 535196, 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 { 45691, 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 { "108634 29 18339656640522601743", "11421498 54 16702031841648540808", "11578080 2 17462282431188468132", "11796584 16 18060139796175419605", "11963148 33 18187637059550554875", "12156800 1 17768215227804205490", "12592029 89 18411131403709605400", "12596602 18 17418382411109910641", "13009979 54 16054642578386106686", "13083527 12 18117547427937551722", "13402501 40 18339081600826514251", "1361 2 18335701705829779913", "13692114 37 18058718226087518206", "14787075 74 18059574732227754433", "14863182 85 18187653504531158133", "15183329 4 18271804568078709249", "15537594 2 18202558506418038511", "16728300 4 17389628970957834392", "17093844 170 18337955709024303139", "17134984 74 18337664309254182943", "17138139 8 17844228839077501887", "20028762 73 18200875076422159694", "20567600 347 18259984864148170042", "20645477 70 18272934886356860717", "21033650 10 16010155268442951829", "21049683 118 17982422061942677496", "21054139 6 18411697725064296765", "21133410 62 18192126374776231583", "21197605 99 18127695052689313591", "21285901 2 17458621173500389525", "21304304 249 18334288748226759290", "21344244 181 17846512434555523238", "21421861 104 17909846339850370088", "21521721 280 17631452439470704624", "22224240 67 18341606074891862856", "22393880 68 18267310824250991341", "22956985 138 17972585594760922514", "23419403 2 16551213039391353492", "23516275 137 17130174029322789511", "239999 70 18201723937604446373", "25222932 49 18341607161971957999", "3052486 1 18190463946520121178", "33824 294 18411418397307710880", "3797600 57 17774718667177909944", "404807 78 17678473059181802867", "4073 2 18410016555170463633", "4340502 62 18271802453788923592", "437795 51 17346031311090347729", "463206 1 18198904889419237967", "484989 97 18338248140784897866", "57359948 33 17531800256861796901", "57724786 102 11023527113399540067", "59755656 215 18411420634890479701", "6433294 58 18337671919651557267", "7399639 24 18335687339211836140" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51224, 10, -2 }, { 1279, 10, -2 }, { 398, 10, -2 }, { 138, 10, -2 }, { 2837, 10, -2 }, { 417, 10, -2 }, { -26, 10, -2 }, { -201, 10, -2 }, { -149, 10, -2 }, { -288, 10, -2 }, { 124, 10, -2 }, { -92, 10, -2 }, { 54, 10, -2 }, { 37, 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 { 1064381, 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 { 2942, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 134, 117, 143, 121, 150, 19, 71, 199, 61, 119, 60, 186, 95, 151, 41, 203, 165, 102, 188, 154, 195, 202, 44, 191, 159, 140, 65, 82, 161, 170, 103, 194, 125, 91, 87, 34, 178, 67, 37, 164, 28, 16, 201, 105, 142, 147, 197, 1, 111, 84, 53, 196, 77, 118, 14, 81, 100, 33, 126, 90, 167, 24, 123, 62, 107, 131, 174, 172, 8, 54, 99, 193, 9, 89, 180, 200, 130, 47, 137, 69, 141, 116, 5, 115, 198, 120, 17, 153, 15, 162, 169, 78, 112, 138, 18, 127, 192, 94, 136, 23, 66, 101, 133, 163, 145, 146, 98, 139, 182, 149, 7, 70, 45, 183, 171, 128, 97, 26, 184, 114, 168, 10, 11, 148, 64, 86, 48, 110, 185, 93, 132, 35, 190, 55, 6, 124, 59, 179, 85, 113, 177, 21, 135, 39, 158, 46, 173, 152, 51, 144, 4, 29, 156, 108, 187, 2, 160, 109, 58, 175, 155, 83, 52, 181, 166, 76, 13, 157, 122, 32, 74, 38, 36, 88, 30, 189, 75, 40, 92, 22, 104, 27, 106, 80, 79, 63, 129, 25, 176, 42, 96, 56, 72, 73, 20, 49, 43, 57, 68, 31, 50, 12 } } } } }, 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 { "28", "1 1.45", "11 -0.01", "13 -0.15", "14 0.31", "15 -0.15", "17 0.27", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.41", "21 -0.14", "22 -0.15", "23 -0.15", "26 0.16", "3 -0.65", "35 0.15", "36 0.15", "4 -0.85", "40 0.15", "43 0.15", "44 0.36", "45 0.15", "46 0.15", "5 -0.9", "53 0.15", "6 -0.62", "7 0.36", "8 0.36" } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 5 donor", "1 6 acceptor", "3 16 24 25 hydrophobe", "5 4 7 8 9 10 rings", "6 11 12 13 15 18 19 rings", "6 6 14 21 22 23 26 rings" } } }, count { heavy-atom 26, 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 1 } } }