PC-Compounds ::= { { id { id cid 11027681 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 38, 39, 39, 40, 41 }, aid2 { 2, 3, 4, 5, 6, 8, 10, 11, 13, 17, 7, 15, 16, 9, 12, 14, 13, 18, 14, 19, 16, 20, 10, 24, 21, 12, 22, 23, 29, 28, 17, 27, 26, 25, 30, 42, 31, 43, 32, 44, 39, 49, 33, 45, 34, 46, 40, 51, 36, 47, 35, 50, 38, 48, 37, 52, 41, 53, 41, 54, 37, 55, 35, 56, 34, 57, 58, 59, 38, 60, 62, 61, 40, 64, 65, 63 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, double, single, double, double, double, double, single, double, double, 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, double, single, double, single, double, single, double, single, single, single, double, single, single, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { -1, 10, -4 }, { 5494, 10, -4 }, { 6866, 10, -4 }, { 3247, 10, -4 }, { -1561, 10, -3 }, { 1522, 10, -3 }, { -10461, 10, -4 }, { 11635, 10, -4 }, { -18501, 10, -4 }, { -7013, 10, -4 }, { -491, 10, -3 }, { -17145, 10, -4 }, { 15962, 10, -4 }, { -20725, 10, -4 }, { 11775, 10, -4 }, { 1041, 10, -3 }, { 13747, 10, -4 }, { 23009, 10, -4 }, { -13474, 10, -4 }, { 18016, 10, -4 }, { -7926, 10, -4 }, { -4545, 10, -4 }, { -29053, 10, -4 }, { -30938, 10, -4 }, { 21423, 10, -4 }, { 15563, 10, -4 }, { 1747, 10, -3 }, { -34035, 10, -4 }, { 24492, 10, -4 }, { 31552, 10, -4 }, { -26811, 10, -4 }, { 23175, 10, -4 }, { -16481, 10, -4 }, { -28678, 10, -4 }, { 21955, 10, -4 }, { 27128, 10, -4 }, { -37044, 10, -4 }, { 25161, 10, -4 }, { -20391, 10, -4 }, { -31844, 10, -4 }, { 32289, 10, -4 }, { 22553, 10, -4 }, { -5649, 10, -4 }, { 19047, 10, -4 }, { 4838, 10, -4 }, { -38604, 10, -4 }, { 23047, 10, -4 }, { 1604, 10, -3 }, { 867, 10, -4 }, { 14699, 10, -4 }, { -39924, 10, -4 }, { -42097, 10, -4 }, { 25183, 10, -4 }, { 37668, 10, -4 }, { -29259, 10, -4 }, { 2817, 10, -3 }, { -16297, 10, -4 }, { -37916, 10, -4 }, { 26007, 10, -4 }, { 33134, 10, -4 }, { 29646, 10, -4 }, { -47398, 10, -4 }, { 38974, 10, -4 }, { -21202, 10, -4 }, { -41504, 10, -4 } }, y { { -1, 10, -4 }, { 902, 10, -3 }, { -14182, 10, -4 }, { 6807, 10, -4 }, { -1648, 10, -4 }, { -194, 10, -4 }, { 881, 10, -3 }, { 20568, 10, -4 }, { 6393, 10, -4 }, { 12201, 10, -4 }, { -23379, 10, -4 }, { -16555, 10, -4 }, { -12825, 10, -4 }, { 4211, 10, -4 }, { -3587, 10, -4 }, { 19364, 10, -4 }, { -15011, 10, -4 }, { 2738, 10, -4 }, { 14523, 10, -4 }, { 31623, 10, -4 }, { 19978, 10, -4 }, { -37249, 10, -4 }, { -23583, 10, -4 }, { 8343, 10, -4 }, { -25604, 10, -4 }, { 2921, 10, -3 }, { -2721, 10, -4 }, { 5312, 10, -4 }, { -22569, 10, -4 }, { -703, 10, -3 }, { 15622, 10, -4 }, { 41483, 10, -4 }, { -44282, 10, -4 }, { -3748, 10, -3 }, { 40282, 10, -4 }, { -24726, 10, -4 }, { 11038, 10, -4 }, { -13337, 10, -4 }, { 21926, 10, -4 }, { 16135, 10, -4 }, { -19625, 10, -4 }, { 12464, 10, -4 }, { 1813, 10, -3 }, { 32706, 10, -4 }, { -42681, 10, -4 }, { -18454, 10, -4 }, { -34515, 10, -4 }, { 6049, 10, -4 }, { 24543, 10, -4 }, { 28429, 10, -4 }, { 3918, 10, -4 }, { 1803, 10, -4 }, { -32394, 10, -4 }, { -4837, 10, -4 }, { 20065, 10, -4 }, { 50144, 10, -4 }, { -55106, 10, -4 }, { -4305, 10, -3 }, { 48016, 10, -4 }, { -32938, 10, -4 }, { -12752, 10, -4 }, { 1194, 10, -3 }, { -27162, 10, -4 }, { 27977, 10, -4 }, { 17713, 10, -4 } }, z { { 0, 10, 0 }, { 11708, 10, -4 }, { 625, 10, -4 }, { -13848, 10, -4 }, { 1516, 10, -4 }, { 18571, 10, -4 }, { -19736, 10, -4 }, { 4256, 10, -4 }, { 13908, 10, -4 }, { 19455, 10, -4 }, { 2449, 10, -4 }, { 2935, 10, -4 }, { 12542, 10, -4 }, { -11371, 10, -4 }, { -20617, 10, -4 }, { -9654, 10, -4 }, { -12738, 10, -4 }, { 29735, 10, -4 }, { -32072, 10, -4 }, { 9822, 10, -4 }, { 30969, 10, -4 }, { 3608, 10, -4 }, { 4583, 10, -4 }, { 19859, 10, -4 }, { -17511, 10, -4 }, { -18045, 10, -4 }, { -33295, 10, -4 }, { -15316, 10, -4 }, { 17662, 10, -4 }, { 34857, 10, -4 }, { -36017, 10, -4 }, { 1409, 10, -4 }, { 5257, 10, -4 }, { 5742, 10, -4 }, { -12461, 10, -4 }, { -30211, 10, -4 }, { -27677, 10, -4 }, { -38067, 10, -4 }, { 36925, 10, -4 }, { 31395, 10, -4 }, { 28849, 10, -4 }, { 34517, 10, -4 }, { -38663, 10, -4 }, { 20566, 10, -4 }, { 325, 10, -3 }, { 498, 10, -3 }, { -1154, 10, -3 }, { -39518, 10, -4 }, { 35388, 10, -4 }, { -2883, 10, -3 }, { 15693, 10, -4 }, { -896, 10, -3 }, { 13115, 10, -4 }, { 43565, 10, -4 }, { -45624, 10, -4 }, { 5658, 10, -4 }, { 6169, 10, -4 }, { 703, 10, -3 }, { -18926, 10, -4 }, { -3402, 10, -3 }, { -47944, 10, -4 }, { -30841, 10, -4 }, { 32915, 10, -4 }, { 45911, 10, -4 }, { 3611, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00A844E100000001" }, { 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 { 15645, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 65933, 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 { "10863032 1 14579794281928977876", "1100329 8 11783633017325613576", "11578080 2 11209182976038601493", "12058002 1 14615992468162862455", "12156800 1 15614654145414432949", "15439362 3 15256855933897377473", "22121540 332 10319688007748916673", "3380486 77 11071116682062252483", "3493558 16 16232748356158793183", "35225 105 16545525986466912588", "57527306 92 9782322856291556786", "57527452 28 14712256438131546841", "9981440 41 16893660019990861786" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 84376, 10, -2 }, { 485, 10, -2 }, { 485, 10, -2 }, { 485, 10, -2 }, { 169, 10, -2 }, { 91, 10, -2 }, { -56, 10, -2 }, { 43, 10, -2 }, { 34, 10, -2 }, { -102, 10, -2 }, { 21, 10, -2 }, { -67, 10, -2 }, { -134, 10, -2 }, { 15, 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 { 2058065, 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 { 3702, 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 "2010.05.05" }, value ivec { 1 } } } } }, 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 { "64", "10 -0.14", "11 -0.14", "12 -0.14", "13 -0.14", "14 -0.14", "15 -0.14", "16 -0.14", "17 -0.14", "18 -0.15", "19 -0.15", "2 0.43", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 0.43", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 0.43", "40 -0.15", "41 -0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.43", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.14", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.14", "8 -0.14", "9 -0.14" } }, { 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 { 0, 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 { "12", "5 1 2 3 6 13 rings", "5 1 2 4 8 16 rings", "5 1 2 5 9 10 rings", "5 1 3 4 15 17 rings", "5 1 3 5 11 12 rings", "5 1 4 5 7 14 rings", "6 11 12 22 23 33 34 rings", "6 15 17 25 27 36 38 rings", "6 6 13 18 29 30 41 rings", "6 7 14 19 28 31 37 rings", "6 8 16 20 26 32 35 rings", "6 9 10 21 24 39 40 rings" } } }, count { heavy-atom 41, 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 } } }