PC-Compounds ::= { { id { id cid 51752500 }, 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, 66, 67, 68, 69, 70, 71, 72, 73 }, element { f, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 35 }, aid2 { 36, 16, 23, 33, 21, 7, 16, 39, 15, 18, 21, 9, 10, 11, 9, 12, 13, 14, 37, 38, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 16, 17, 55, 19, 20, 23, 56, 57, 22, 26, 24, 58, 27, 25, 59, 28, 25, 60, 29, 61, 62, 63, 30, 31, 32, 64, 65, 66, 67, 34, 68, 35, 69, 33, 70, 71, 36, 72, 36, 73 }, order { single, double, single, single, 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, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 15, above 6, top 16, bottom 17, below 55, parity clockwise, type tetrahedral } }, 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, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 499, 10, -2 }, { -6399, 10, -4 }, { -37204, 10, -4 }, { -10465, 10, -4 }, { 1183, 10, -3 }, { -12257, 10, -4 }, { 18711, 10, -4 }, { 34073, 10, -4 }, { 3263, 10, -3 }, { 9673, 10, -4 }, { 21059, 10, -4 }, { 22656, 10, -4 }, { 47319, 10, -4 }, { 3273, 10, -3 }, { -5395, 10, -4 }, { -213, 10, -4 }, { -14274, 10, -4 }, { -26734, 10, -4 }, { -15297, 10, -4 }, { -2151, 10, -3 }, { -5405, 10, -4 }, { -23555, 10, -4 }, { -30283, 10, -4 }, { -29767, 10, -4 }, { -30792, 10, -4 }, { -764, 10, -3 }, { 9127, 10, -4 }, { -27975, 10, -4 }, { -39627, 10, -4 }, { 14141, 10, -4 }, { 17887, 10, -4 }, { -33853, 10, -4 }, { -39337, 10, -4 }, { 27914, 10, -4 }, { 3166, 10, -3 }, { 36674, 10, -4 }, { 38344, 10, -4 }, { 38068, 10, -4 }, { 16994, 10, -4 }, { 5576, 10, -4 }, { 1064, 10, -4 }, { 15192, 10, -4 }, { 26751, 10, -4 }, { 11904, 10, -4 }, { 26892, 10, -4 }, { 23603, 10, -4 }, { 23427, 10, -4 }, { 12595, 10, -4 }, { 48098, 10, -4 }, { 48278, 10, -4 }, { 55854, 10, -4 }, { 40342, 10, -4 }, { 3407, 10, -3 }, { 22952, 10, -4 }, { 3361, 10, -4 }, { -30844, 10, -4 }, { -31989, 10, -4 }, { -2106, 10, -3 }, { -24398, 10, -4 }, { -35364, 10, -4 }, { -10014, 10, -4 }, { 313, 10, -3 }, { -1017, 10, -3 }, { -22721, 10, -4 }, { -40732, 10, -4 }, { -35447, 10, -4 }, { -49546, 10, -4 }, { 7416, 10, -4 }, { 14079, 10, -4 }, { -34063, 10, -4 }, { -44784, 10, -4 }, { 31821, 10, -4 }, { 38485, 10, -4 } }, y { { 25581, 10, -4 }, { 1725, 10, -4 }, { 4489, 10, -4 }, { 386, 10, -2 }, { -7765, 10, -4 }, { 15139, 10, -4 }, { -12602, 10, -4 }, { -31438, 10, -4 }, { -18475, 10, -4 }, { -2248, 10, -3 }, { -45, 10, -3 }, { -31282, 10, -4 }, { -31707, 10, -4 }, { -44335, 10, -4 }, { 2475, 10, -4 }, { -975, 10, -4 }, { -8421, 10, -4 }, { 14565, 10, -4 }, { -10542, 10, -4 }, { -16416, 10, -4 }, { 27396, 10, -4 }, { -20658, 10, -4 }, { 15106, 10, -4 }, { -26532, 10, -4 }, { -28653, 10, -4 }, { -2114, 10, -4 }, { 26913, 10, -4 }, { 24367, 10, -4 }, { -39466, 10, -4 }, { 2651, 10, -3 }, { 26865, 10, -4 }, { 19104, 10, -4 }, { 7001, 10, -4 }, { 26058, 10, -4 }, { 26411, 10, -4 }, { 26007, 10, -4 }, { -20103, 10, -4 }, { -10494, 10, -4 }, { -739, 10, -3 }, { -30274, 10, -4 }, { -17585, 10, -4 }, { -27369, 10, -4 }, { 7369, 10, -4 }, { 4111, 10, -4 }, { -3419, 10, -4 }, { -22956, 10, -4 }, { -40289, 10, -4 }, { -31721, 10, -4 }, { -40648, 10, -4 }, { -22953, 10, -4 }, { -31689, 10, -4 }, { -44717, 10, -4 }, { -53205, 10, -4 }, { -4525, 10, -3 }, { 3336, 10, -4 }, { 23789, 10, -4 }, { 6694, 10, -4 }, { -15231, 10, -4 }, { -22347, 10, -4 }, { -32687, 10, -4 }, { 8481, 10, -4 }, { -3712, 10, -4 }, { -4593, 10, -4 }, { 33748, 10, -4 }, { -47571, 10, -4 }, { -43894, 10, -4 }, { -35438, 10, -4 }, { 26594, 10, -4 }, { 27241, 10, -4 }, { 23568, 10, -4 }, { -616, 10, -4 }, { 25752, 10, -4 }, { 26387, 10, -4 } }, z { { -14722, 10, -4 }, { 18602, 10, -4 }, { 16802, 10, -4 }, { -5558, 10, -4 }, { 7798, 10, -4 }, { -4826, 10, -4 }, { 19647, 10, -4 }, { 7307, 10, -4 }, { 15896, 10, -4 }, { 27074, 10, -4 }, { 28853, 10, -4 }, { -3148, 10, -4 }, { -542, 10, -4 }, { 15514, 10, -4 }, { -5584, 10, -4 }, { 8326, 10, -4 }, { -11128, 10, -4 }, { -2685, 10, -4 }, { -24876, 10, -4 }, { -2279, 10, -4 }, { -6078, 10, -4 }, { -29776, 10, -4 }, { 11893, 10, -4 }, { -7178, 10, -4 }, { -20928, 10, -4 }, { -3454, 10, -3 }, { -8349, 10, -4 }, { 21798, 10, -4 }, { -26167, 10, -4 }, { -21359, 10, -4 }, { 2506, 10, -4 }, { 33547, 10, -4 }, { 29984, 10, -4 }, { -23515, 10, -4 }, { 351, 10, -4 }, { -12659, 10, -4 }, { 25148, 10, -4 }, { 10612, 10, -4 }, { -909, 10, -4 }, { 20609, 10, -4 }, { 31755, 10, -4 }, { 35186, 10, -4 }, { 23728, 10, -4 }, { 32704, 10, -4 }, { 37658, 10, -4 }, { -10183, 10, -4 }, { -9405, 10, -4 }, { 1011, 10, -4 }, { -6828, 10, -4 }, { -7063, 10, -4 }, { 6328, 10, -4 }, { 23384, 10, -4 }, { 9213, 10, -4 }, { 20298, 10, -4 }, { -12051, 10, -4 }, { -703, 10, -3 }, { -8088, 10, -4 }, { 8484, 10, -4 }, { -40486, 10, -4 }, { -185, 10, -4 }, { -33196, 10, -4 }, { -33417, 10, -4 }, { -44911, 10, -4 }, { 20737, 10, -4 }, { -18884, 10, -4 }, { -35272, 10, -4 }, { -28443, 10, -4 }, { -29894, 10, -4 }, { 12679, 10, -4 }, { 43383, 10, -4 }, { 35368, 10, -4 }, { -33643, 10, -4 }, { 8797, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0315AE3400000005" }, { 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 { 1193053, 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 { 45672, 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 { "10169797 241 17034775800846095193", "10190108 129 17830765366651320843", "11421498 54 17911800485682618579", "11582403 64 17550441474928608089", "11763715 3 17128702955156653463", "12156800 1 17131840875474290278", "12160290 23 17418082240088001109", "12788726 201 17195189435741253837", "131258 43 17986942132790843438", "133893 2 17895740890019019240", "14400156 96 16691921622432683465", "14856354 85 16958732412204773586", "15324884 4 17619909457058515136", "20028762 73 17615727301669093763", "20764821 26 17897747559322822782", "21033648 29 17481398522857642264", "23419403 2 16877948226283763129", "25222932 49 17544798911128079907", "2818148 4 18412546526418449248", "469060 322 17975676313092823995", "550186 7 16820529242295761862", "563151 248 18199493072026006788", "57527452 28 17470402642228723072" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 70602, 10, -2 }, { 751, 10, -2 }, { 585, 10, -2 }, { 386, 10, -2 }, { 296, 10, -2 }, { 185, 10, -2 }, { -56, 10, -2 }, { 327, 10, -2 }, { -131, 10, -2 }, { 278, 10, -2 }, { 212, 10, -2 }, { -249, 10, -2 }, { 12, 10, -2 }, { -674, 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 { 1500312, 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 { 3966, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 10, 78, 44, 92, 122, 77, 86, 81, 47, 97, 43, 116, 71, 72, 130, 87, 4, 123, 48, 52, 32, 76, 57, 135, 84, 99, 110, 108, 26, 88, 31, 107, 24, 118, 125, 73, 14, 91, 129, 139, 64, 138, 93, 65, 117, 95, 51, 83, 80, 41, 127, 120, 112, 105, 7, 114, 11, 128, 134, 55, 115, 18, 96, 75, 30, 17, 85, 133, 50, 58, 106, 104, 79, 56, 27, 113, 37, 74, 82, 94, 22, 19, 62, 23, 132, 67, 33, 36, 102, 42, 111, 40, 61, 69, 29, 126, 124, 53, 109, 119, 103, 66, 136, 70, 38, 101, 20, 39, 8, 60, 59, 25, 131, 90, 121, 68, 89, 21, 12, 9, 35, 15, 45, 98, 34, 2, 13, 63, 16, 49, 137, 54, 28, 100, 46, 3, 1, 6 } } } } }, 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 { "40", "1 -0.19", "15 0.5", "16 0.57", "17 -0.14", "18 0.48", "19 -0.14", "2 -0.57", "20 -0.15", "21 0.54", "22 -0.15", "23 -0.04", "24 -0.15", "25 -0.14", "26 0.14", "27 0.09", "28 -0.15", "29 0.14", "3 -0.28", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.01", "34 -0.15", "35 -0.15", "36 0.19", "39 0.37", "4 -0.57", "5 -0.73", "58 0.15", "59 0.15", "6 -0.66", "60 0.15", "64 0.15", "68 0.15", "69 0.15", "7 0.3", "70 0.15", "71 0.15", "72 0.15", "73 0.15" } }, { 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 { 11, 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 4 acceptor", "1 5 donor", "3 7 10 11 hydrophobe", "4 8 12 13 14 hydrophobe", "5 3 23 28 32 33 rings", "6 17 19 20 22 24 25 rings", "6 27 30 31 34 35 36 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }