PC-Compounds ::= { { id { id cid 24369209 }, 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 }, element { s, f, f, f, o, o, o, o, o, 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, 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, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 19, 19, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 29, 29, 30, 31, 31, 31, 33, 33, 34, 34, 34 }, aid2 { 15, 16, 32, 32, 32, 18, 26, 20, 31, 18, 33, 34, 28, 15, 17, 19, 28, 44, 13, 14, 35, 36, 15, 37, 38, 18, 39, 40, 17, 23, 24, 20, 22, 25, 22, 27, 32, 41, 29, 42, 30, 43, 27, 45, 28, 46, 47, 48, 30, 49, 50, 33, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, 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, 54, 55, 56, 57 }, conformers { { x { { -47242, 10, -4 }, { 63749, 10, -4 }, { 60135, 10, -4 }, { 49711, 10, -4 }, { -14788, 10, -4 }, { 11634, 10, -4 }, { -30047, 10, -4 }, { -9238, 10, -4 }, { 15997, 10, -4 }, { -25352, 10, -4 }, { 10437, 10, -4 }, { -49109, 10, -4 }, { -45552, 10, -4 }, { -37, 10, -1 }, { -38305, 10, -4 }, { -32671, 10, -4 }, { -21967, 10, -4 }, { -27187, 10, -4 }, { 21372, 10, -4 }, { 21754, 10, -4 }, { 42653, 10, -4 }, { 31823, 10, -4 }, { -30843, 10, -4 }, { -8984, 10, -4 }, { 32584, 10, -4 }, { -4421, 10, -4 }, { 43033, 10, -4 }, { 8589, 10, -4 }, { -17894, 10, -4 }, { -7093, 10, -4 }, { 9064, 10, -4 }, { 53838, 10, -4 }, { -5709, 10, -4 }, { -2297, 10, -3 }, { -54437, 10, -4 }, { -56053, 10, -4 }, { -39344, 10, -4 }, { -5476, 10, -3 }, { -31917, 10, -4 }, { -40285, 10, -4 }, { 32194, 10, -4 }, { -3923, 10, -3 }, { -477, 10, -4 }, { 3183, 10, -4 }, { 3346, 10, -3 }, { -3218, 10, -4 }, { -6945, 10, -4 }, { 51419, 10, -4 }, { -1626, 10, -3 }, { 2908, 10, -4 }, { 14973, 10, -4 }, { 11511, 10, -4 }, { -1163, 10, -3 }, { -7847, 10, -4 }, { -25181, 10, -4 }, { -29303, 10, -4 }, { -2512, 10, -3 } }, y { { 11793, 10, -4 }, { 5551, 10, -4 }, { -15434, 10, -4 }, { -5647, 10, -4 }, { -28708, 10, -4 }, { 10435, 10, -4 }, { -41392, 10, -4 }, { 19447, 10, -4 }, { -32046, 10, -4 }, { 3528, 10, -4 }, { -1412, 10, -3 }, { -21735, 10, -4 }, { -9211, 10, -4 }, { -28796, 10, -4 }, { 1475, 10, -4 }, { 19935, 10, -4 }, { 14086, 10, -4 }, { -3377, 10, -3 }, { -5272, 10, -4 }, { 684, 10, -3 }, { -113, 10, -4 }, { -8748, 10, -4 }, { 3072, 10, -3 }, { 19235, 10, -4 }, { 15473, 10, -4 }, { -32885, 10, -4 }, { 11997, 10, -4 }, { -26432, 10, -4 }, { 35623, 10, -4 }, { 2997, 10, -3 }, { 24386, 10, -4 }, { -3829, 10, -4 }, { 2644, 10, -3 }, { 21206, 10, -4 }, { -2872, 10, -3 }, { -19066, 10, -4 }, { -12051, 10, -4 }, { -5016, 10, -4 }, { -22171, 10, -4 }, { -37515, 10, -4 }, { -1795, 10, -3 }, { 35185, 10, -4 }, { 14889, 10, -4 }, { -10857, 10, -4 }, { 24846, 10, -4 }, { -43767, 10, -4 }, { -30058, 10, -4 }, { 18817, 10, -4 }, { 43967, 10, -4 }, { 33913, 10, -4 }, { 28118, 10, -4 }, { 30023, 10, -4 }, { 22444, 10, -4 }, { 37121, 10, -4 }, { 31778, 10, -4 }, { 17307, 10, -4 }, { 15627, 10, -4 } }, z { { -13661, 10, -4 }, { -12776, 10, -4 }, { -8655, 10, -4 }, { -2504, 10, -3 }, { -2114, 10, -4 }, { 22497, 10, -4 }, { 9643, 10, -4 }, { 38554, 10, -4 }, { -5445, 10, -4 }, { -2809, 10, -4 }, { 8731, 10, -4 }, { -3725, 10, -4 }, { 4417, 10, -4 }, { -9863, 10, -4 }, { -3354, 10, -4 }, { -17983, 10, -4 }, { -11148, 10, -4 }, { 502, 10, -4 }, { 719, 10, -3 }, { 14101, 10, -4 }, { -3018, 10, -4 }, { -137, 10, -3 }, { -26785, 10, -4 }, { -13216, 10, -4 }, { 12453, 10, -4 }, { 6824, 10, -4 }, { 3894, 10, -4 }, { 257, 10, -3 }, { -28652, 10, -4 }, { -21965, 10, -4 }, { 23934, 10, -4 }, { -12157, 10, -4 }, { 2668, 10, -3 }, { 41745, 10, -4 }, { 2845, 10, -4 }, { -11784, 10, -4 }, { 13007, 10, -4 }, { 8671, 10, -4 }, { -16961, 10, -4 }, { -15639, 10, -4 }, { -7024, 10, -4 }, { -3204, 10, -3 }, { -8055, 10, -4 }, { 1508, 10, -3 }, { 17866, 10, -4 }, { 6311, 10, -4 }, { 17107, 10, -4 }, { 2792, 10, -4 }, { -35423, 10, -4 }, { -23538, 10, -4 }, { 32376, 10, -4 }, { 14846, 10, -4 }, { 18377, 10, -4 }, { 27852, 10, -4 }, { 43498, 10, -4 }, { 33714, 10, -4 }, { 50897, 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 "0173D83900000002" }, { 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 { 733395, 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 { 45749, 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 { "10032420 55 16443331092213141836", "10165383 225 18337955580381174845", "10305334 12 17344934969960442867", "10670039 82 18186796989653457150", "11049842 53 17036091868412720753", "11513181 2 17552634068671236055", "12788726 201 17749097911741673235", "13615921 28 17632293519216996153", "13761468 95 18198352744859774207", "14040221 97 17981033430840378408", "14114206 34 17701527420754445209", "14279260 333 17631180675942362678", "15001296 14 17606677195791188381", "15444296 8 16988294152601787393", "16067690 210 17386274510551119409", "17977149 70 18335132150458873644", "20511986 3 16516231955998295805", "23536364 44 18201443545302625710", "3524813 1 18269540810194922515", "469060 322 17896909653778513211", "50150288 127 16986887731047519761", "508706 21 18337094765713494687", "5252454 2 18337382726385922279", "6287921 2 17692241254983620035", "7808743 9 18187079538123922422" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64242, 10, -2 }, { 109, 10, -1 }, { 51, 10, -1 }, { 339, 10, -2 }, { 1123, 10, -2 }, { 268, 10, -2 }, { -368, 10, -2 }, { 246, 10, -2 }, { 651, 10, -2 }, { -549, 10, -2 }, { 111, 10, -2 }, { -72, 10, -2 }, { -456, 10, -2 }, { 229, 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 { 1345379, 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 { 3673, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 54, 51, 137, 8, 9, 4, 72, 50, 134, 125, 113, 119, 56, 46, 33, 15, 20, 57, 97, 78, 138, 88, 121, 116, 23, 69, 73, 86, 79, 118, 103, 12, 40, 59, 66, 101, 112, 124, 27, 49, 127, 48, 76, 92, 129, 62, 89, 120, 45, 106, 47, 81, 25, 96, 68, 95, 11, 108, 31, 61, 34, 29, 117, 77, 13, 64, 102, 10, 26, 39, 37, 84, 98, 82, 130, 19, 111, 91, 42, 105, 114, 142, 90, 107, 123, 41, 55, 44, 115, 52, 14, 139, 85, 131, 80, 109, 87, 7, 16, 126, 28, 100, 43, 24, 74, 140, 35, 21, 60, 122, 75, 93, 3, 5, 132, 71, 83, 70, 63, 104, 99, 6, 67, 135, 110, 22, 17, 58, 65, 53, 141, 94, 136, 18, 38, 32, 36, 128, 133, 1, 30 } } } } }, 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 { "41", "1 -0.08", "10 -0.57", "11 -0.55", "13 0.18", "14 0.06", "15 0.2", "16 0.04", "17 0.23", "18 0.66", "19 0.12", "2 -0.34", "20 0.08", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.34", "27 -0.15", "28 0.57", "29 -0.15", "3 -0.34", "30 -0.15", "31 0.28", "32 1.16", "33 0.28", "34 0.28", "4 -0.34", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "48 0.15", "49 0.15", "5 -0.43", "50 0.15", "6 -0.36", "7 -0.57", "8 -0.56", "9 -0.57" } }, { 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 { 14, 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 10 acceptor", "1 11 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "5 1 10 15 16 17 rings", "6 16 17 23 24 29 30 rings", "6 19 20 21 22 25 27 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 } } }