PC-Compounds ::= { { id { id cid 6005578 }, 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 }, element { cl, cl, s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 15, 16, 16, 18, 19, 19, 21, 21, 22, 22 }, aid2 { 18, 23, 20, 11, 33, 15, 34, 17, 12, 20, 27, 9, 14, 29, 20, 30, 11, 13, 14, 15, 18, 19, 16, 24, 25, 17, 17, 26, 21, 22, 28, 23, 31, 23, 32 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 10, ltop 11, lbottom 13, right 14, rtop 25, rbottom 8, parity opposite, type planar } }, 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 }, conformers { { x { { 15467, 10, -4 }, { 68978, 10, -4 }, { 2683, 10, -3 }, { -37949, 10, -4 }, { -59298, 10, -4 }, { -5799, 10, -3 }, { 19112, 10, -4 }, { -6351, 10, -4 }, { 3003, 10, -4 }, { -27236, 10, -4 }, { -38422, 10, -4 }, { 30927, 10, -4 }, { -2687, 10, -3 }, { -17212, 10, -4 }, { -48618, 10, -4 }, { -3684, 10, -3 }, { -48633, 10, -4 }, { 3037, 10, -3 }, { 42974, 10, -4 }, { 16388, 10, -4 }, { 42187, 10, -4 }, { 54788, 10, -4 }, { 54395, 10, -4 }, { -18467, 10, -4 }, { -17116, 10, -4 }, { -36596, 10, -4 }, { 10702, 10, -4 }, { 43763, 10, -4 }, { -5086, 10, -4 }, { -479, 10, -4 }, { 41902, 10, -4 }, { 64215, 10, -4 }, { -28799, 10, -4 }, { -65405, 10, -4 } }, y { { 19473, 10, -4 }, { 22468, 10, -4 }, { -34829, 10, -4 }, { -11217, 10, -4 }, { 6127, 10, -4 }, { 20508, 10, -4 }, { -8548, 10, -4 }, { -15688, 10, -4 }, { -25366, 10, -4 }, { -4926, 10, -4 }, { -348, 10, -3 }, { -892, 10, -4 }, { 3623, 10, -4 }, { -1366, 10, -3 }, { 4853, 10, -4 }, { 12074, 10, -4 }, { 13069, 10, -4 }, { 11993, 10, -4 }, { -6729, 10, -4 }, { -22152, 10, -4 }, { 19252, 10, -4 }, { 528, 10, -4 }, { 13519, 10, -4 }, { 3334, 10, -4 }, { -20265, 10, -4 }, { 18361, 10, -4 }, { -2813, 10, -4 }, { -1644, 10, -3 }, { -10814, 10, -4 }, { -34885, 10, -4 }, { 29387, 10, -4 }, { -3995, 10, -4 }, { -11501, 10, -4 }, { 12637, 10, -4 } }, z { { -8215, 10, -4 }, { -3495, 10, -4 }, { -138, 10, -3 }, { -19632, 10, -4 }, { -14194, 10, -4 }, { 9655, 10, -4 }, { 3001, 10, -4 }, { 6897, 10, -4 }, { 3901, 10, -4 }, { 1171, 10, -4 }, { -8217, 10, -4 }, { 135, 10, -3 }, { 12997, 10, -4 }, { -869, 10, -4 }, { -556, 10, -3 }, { 15854, 10, -4 }, { 69, 10, -2 }, { -3694, 10, -4 }, { 493, 10, -3 }, { 2033, 10, -4 }, { -5205, 10, -4 }, { 3419, 10, -4 }, { -1648, 10, -4 }, { 19838, 10, -4 }, { -9477, 10, -4 }, { 2468, 10, -3 }, { 2831, 10, -4 }, { 964, 10, -3 }, { 15666, 10, -4 }, { 3501, 10, -4 }, { -9152, 10, -4 }, { 6393, 10, -4 }, { -22874, 10, -4 }, { -10326, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "005BA34A00000001" }, { 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 { 744173, 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 { 47243, 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 { "10411042 1 17760649162435775882", "10595046 47 18343014498042679527", "11049842 53 15909967704295208151", "11089746 13 18201437038949444272", "12236239 1 18202280282119705727", "12633257 1 17968083227588484682", "12788726 201 17130998555473818673", "13402501 40 17749379352285007645", "13631057 29 18198054979758347191", "14251764 30 11530746082426136416", "14790565 3 18118411868053950204", "15081414 286 18261679181686437428", "15840311 113 18122071901929432805", "17780758 139 12179831823336749111", "20511986 3 18130494263021981025", "20612939 158 18339640031878721766", "21033648 144 18187076278154236270", "21033648 29 17023183774011909495", "21033650 10 15841284657350357683", "21298829 104 18411420575204900201", "21421861 104 17676751134246916448", "2748736 6 18338228397200026816", "2838139 119 18409164407261080368", "34797466 226 15625644107457066131", "474 4 18408602539555366067", "5104073 3 17968652839389285690", "543368 44 18342737417033439465", "57724786 102 17822303413320629524", "6328613 192 18191311670913934796" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44837, 10, -2 }, { 1598, 10, -2 }, { 306, 10, -2 }, { 119, 10, -2 }, { 31, 10, -2 }, { 203, 10, -2 }, { -13, 10, -2 }, { -1157, 10, -2 }, { -119, 10, -2 }, { -3, 10, 0 }, { -4, 10, -2 }, { 184, 10, -2 }, { -19, 10, -2 }, { -159, 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 { 923882, 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 { 2594, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 172, 10, 43, 87, 160, 133, 89, 101, 192, 185, 44, 37, 215, 6, 214, 178, 121, 205, 32, 170, 58, 84, 140, 108, 213, 56, 67, 78, 142, 77, 182, 169, 211, 128, 115, 156, 73, 119, 139, 62, 164, 154, 116, 148, 94, 90, 105, 177, 123, 193, 136, 2, 212, 124, 158, 191, 86, 149, 19, 125, 157, 167, 114, 199, 25, 68, 35, 82, 38, 190, 181, 9, 204, 134, 200, 216, 179, 64, 171, 153, 93, 187, 28, 45, 14, 151, 195, 189, 85, 127, 42, 21, 55, 217, 132, 175, 52, 11, 144, 70, 150, 60, 176, 155, 74, 106, 12, 16, 111, 173, 120, 201, 81, 143, 34, 219, 63, 147, 83, 218, 29, 75, 145, 71, 146, 15, 117, 95, 122, 202, 203, 103, 165, 23, 53, 96, 208, 159, 30, 194, 126, 138, 186, 49, 61, 141, 66, 210, 91, 17, 26, 92, 180, 118, 72, 31, 112, 163, 100, 54, 41, 152, 40, 69, 131, 24, 174, 168, 50, 18, 98, 13, 47, 183, 130, 198, 102, 184, 107, 76, 46, 22, 135, 162, 196, 137, 3, 88, 20, 80, 220, 221, 57, 197, 39, 5, 104, 99, 97, 4, 188, 33, 48, 51, 36, 207, 65, 59, 110, 206, 129, 27, 79, 166, 161, 7, 209, 8, 109, 113 } } } } }, 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 { "33", "1 -0.18", "11 0.08", "12 0.12", "13 -0.15", "14 -0.05", "15 0.09", "16 -0.14", "17 0.54", "18 0.18", "19 -0.15", "2 -0.18", "20 0.5", "21 -0.15", "22 -0.15", "23 0.18", "24 0.15", "25 0.15", "26 0.15", "27 0.37", "28 0.15", "29 0.4", "3 -0.38", "30 0.37", "31 0.15", "32 0.15", "33 0.45", "34 0.45", "4 -0.53", "5 -0.53", "6 -0.57", "7 -0.55", "8 -0.52", "9 -0.41" } }, { 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 { 5, 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 3 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 donor", "6 10 11 13 15 16 17 rings", "6 12 18 19 21 22 23 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 104 } } }