PC-Compounds ::= { { id { id cid 57042763 }, 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 { o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21 }, aid2 { 21, 3, 4, 10, 22, 5, 23, 24, 7, 25, 26, 6, 27, 28, 8, 29, 30, 9, 31, 32, 12, 13, 33, 11, 34, 35, 36, 37, 38, 14, 15, 39, 16, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 17, 51, 18, 52, 19, 20, 53, 54, 55, 21, 56, 57 }, order { 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 4, bottom 10, below 22, parity any, type tetrahedral }, tetrahedral { center 8, above 6, top 12, bottom 13, below 33, parity any, type tetrahedral }, planar { left 16, ltop 12, lbottom 51, right 17, rtop 18, rbottom 52, parity any, type planar }, planar { left 18, ltop 17, lbottom 19, right 20, rtop 21, rbottom 56, parity any, 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, 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 { { -22246, 10, -4 }, { -5029, 10, -4 }, { 7737, 10, -4 }, { -13722, 10, -4 }, { 17022, 10, -4 }, { 29947, 10, -4 }, { -16674, 10, -4 }, { 3946, 10, -3 }, { -25988, 10, -4 }, { -13203, 10, -4 }, { -39713, 10, -4 }, { 3273, 10, -3 }, { 44326, 10, -4 }, { -47538, 10, -4 }, { -47938, 10, -4 }, { 282, 10, -2 }, { 15483, 10, -4 }, { 10254, 10, -4 }, { 20022, 10, -4 }, { -2908, 10, -4 }, { -10221, 10, -4 }, { -1915, 10, -4 }, { 5106, 10, -4 }, { 13267, 10, -4 }, { -8721, 10, -4 }, { -23047, 10, -4 }, { 11791, 10, -4 }, { 19375, 10, -4 }, { 27477, 10, -4 }, { 35267, 10, -4 }, { -7383, 10, -4 }, { -21084, 10, -4 }, { 48235, 10, -4 }, { -27488, 10, -4 }, { -20771, 10, -4 }, { -16471, 10, -4 }, { -22101, 10, -4 }, { -7267, 10, -4 }, { -38305, 10, -4 }, { 24518, 10, -4 }, { 40068, 10, -4 }, { 48669, 10, -4 }, { 52081, 10, -4 }, { 36252, 10, -4 }, { -49477, 10, -4 }, { -41976, 10, -4 }, { -57178, 10, -4 }, { -49286, 10, -4 }, { -43117, 10, -4 }, { -57863, 10, -4 }, { 35966, 10, -4 }, { 8187, 10, -4 }, { 24852, 10, -4 }, { 2776, 10, -3 }, { 1545, 10, -3 }, { -9303, 10, -4 }, { -4052, 10, -4 } }, y { { -45272, 10, -4 }, { 32627, 10, -4 }, { 25496, 10, -4 }, { 24382, 10, -4 }, { 2107, 10, -3 }, { 14919, 10, -4 }, { 10027, 10, -4 }, { 9618, 10, -4 }, { 2471, 10, -4 }, { 37417, 10, -4 }, { 8966, 10, -4 }, { -1329, 10, -4 }, { 20871, 10, -4 }, { 593, 10, -4 }, { 10579, 10, -4 }, { -13304, 10, -4 }, { -17624, 10, -4 }, { -29221, 10, -4 }, { -37105, 10, -4 }, { -31907, 10, -4 }, { -43274, 10, -4 }, { 41655, 10, -4 }, { 16838, 10, -4 }, { 32357, 10, -4 }, { 24006, 10, -4 }, { 29891, 10, -4 }, { 13902, 10, -4 }, { 29792, 10, -4 }, { 6826, 10, -4 }, { 22484, 10, -4 }, { 4295, 10, -4 }, { 10069, 10, -4 }, { 5317, 10, -4 }, { -7648, 10, -4 }, { 125, 10, -3 }, { 29037, 10, -4 }, { 42912, 10, -4 }, { 44152, 10, -4 }, { 18861, 10, -4 }, { 2828, 10, -4 }, { -4948, 10, -4 }, { 29059, 10, -4 }, { 1715, 10, -3 }, { 24946, 10, -4 }, { -9493, 10, -4 }, { -333, 10, -4 }, { 5259, 10, -4 }, { 975, 10, -4 }, { 17493, 10, -4 }, { 14631, 10, -4 }, { -18505, 10, -4 }, { -1203, 10, -3 }, { -30634, 10, -4 }, { -41554, 10, -4 }, { -45276, 10, -4 }, { -25562, 10, -4 }, { -50318, 10, -4 } }, z { { 6549, 10, -4 }, { 7499, 10, -4 }, { 12386, 10, -4 }, { -2237, 10, -4 }, { 1025, 10, -4 }, { 6534, 10, -4 }, { 2241, 10, -4 }, { -4426, 10, -4 }, { -7337, 10, -4 }, { 19547, 10, -4 }, { -9935, 10, -4 }, { -13016, 10, -4 }, { -13639, 10, -4 }, { -20096, 10, -4 }, { 2851, 10, -4 }, { -5099, 10, -4 }, { -4865, 10, -4 }, { 242, 10, -3 }, { 10755, 10, -4 }, { 1355, 10, -4 }, { 7488, 10, -4 }, { 2066, 10, -4 }, { 18586, 10, -4 }, { 18937, 10, -4 }, { -11998, 10, -4 }, { -3862, 10, -4 }, { -5327, 10, -4 }, { -5173, 10, -4 }, { 13511, 10, -4 }, { 12446, 10, -4 }, { 3025, 10, -4 }, { 12267, 10, -4 }, { 58, 10, -3 }, { -3357, 10, -4 }, { -1692, 10, -3 }, { 25784, 10, -4 }, { 16297, 10, -4 }, { 25822, 10, -4 }, { -14422, 10, -4 }, { -1897, 10, -3 }, { -20345, 10, -4 }, { -7809, 10, -4 }, { -20423, 10, -4 }, { -19803, 10, -4 }, { -16289, 10, -4 }, { -29485, 10, -4 }, { -22387, 10, -4 }, { 794, 10, -3 }, { 983, 10, -3 }, { 603, 10, -4 }, { 437, 10, -4 }, { -10711, 10, -4 }, { 18165, 10, -4 }, { 4401, 10, -4 }, { 16361, 10, -4 }, { -4751, 10, -4 }, { 13246, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0366674B00000001" }, { 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 { 265138, 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 { 25374, 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 { "10316853 100 18264486368543870447", "108634 29 18341336703364730902", "1100329 8 18408879612502009930", "11014199 57 16968858867226146035", "12788726 201 17773603715364855369", "13402501 40 17835243719838380454", "14931854 50 18341891887526801004", "15110567 62 18338235964704964249", "15403338 16 15301432926620351281", "17859628 37 16539054888455162086", "19026451 147 18125131889395649767", "20621476 13 16394077700168880775", "21421861 104 18053957147228271665", "235170 7 17676204637369649037", "238 59 18190189987772991618", "2871803 45 18343865485503667204", "463206 1 18342729737188783373", "5047190 48 16176498656200835485", "7097593 13 17186164158915876775", "7471813 234 17980459196941694678" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4263, 10, -1 }, { 802, 10, -2 }, { 652, 10, -2 }, { 15, 10, -1 }, { 473, 10, -2 }, { 673, 10, -2 }, { -12, 10, -2 }, { -289, 10, -2 }, { -43, 10, -1 }, { -65, 10, -2 }, { 363, 10, -2 }, { 58, 10, -2 }, { -67, 10, -2 }, { -139, 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 { 797175, 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 { 2664, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 68, 97, 69, 60, 77, 65, 28, 67, 64, 19, 21, 87, 55, 47, 35, 36, 74, 56, 18, 51, 54, 89, 22, 25, 86, 93, 73, 49, 13, 8, 39, 11, 43, 90, 82, 52, 88, 42, 81, 92, 40, 10, 17, 37, 94, 85, 99, 45, 7, 32, 27, 5, 30, 29, 83, 66, 20, 53, 31, 15, 44, 75, 46, 14, 48, 84, 79, 4, 12, 91, 59, 95, 63, 34, 33, 80, 24, 96, 61, 98, 58, 62, 50, 57, 71, 3, 41, 16, 38, 26, 6, 72, 70, 9, 2, 76, 23, 78 } } } } }, 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 { "12", "1 -0.57", "12 0.14", "16 -0.29", "17 -0.15", "18 -0.14", "19 0.14", "20 -0.14", "21 0.5", "51 0.15", "52 0.15", "56 0.15", "57 0.06" } }, { 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 { 12, 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 { "5", "1 1 acceptor", "1 10 hydrophobe", "1 13 hydrophobe", "1 19 hydrophobe", "3 11 14 15 hydrophobe" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 4 } } }