PC-Compounds ::= { { id { id cid 24820042 }, 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 }, element { f, f, f, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 14, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28, 29, 30, 32, 32, 32 }, aid2 { 31, 31, 31, 12, 15, 10, 12, 16, 13, 14, 35, 15, 18, 41, 13, 30, 15, 33, 34, 12, 13, 17, 19, 21, 36, 37, 38, 26, 39, 23, 24, 20, 40, 22, 31, 27, 42, 27, 43, 28, 44, 29, 45, 28, 29, 32, 30, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, 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 }, conformers { { x { { 3032, 10, -3 }, { 46047, 10, -4 }, { 31767, 10, -4 }, { -40393, 10, -4 }, { -4294, 10, -4 }, { -31612, 10, -4 }, { -12286, 10, -4 }, { -6527, 10, -4 }, { -21542, 10, -4 }, { -26135, 10, -4 }, { -34423, 10, -4 }, { -35761, 10, -4 }, { -23046, 10, -4 }, { 1604, 10, -4 }, { -11038, 10, -4 }, { -32679, 10, -4 }, { -44936, 10, -4 }, { 682, 10, -3 }, { 1001, 10, -3 }, { 23813, 10, -4 }, { 7001, 10, -4 }, { 29211, 10, -4 }, { 9569, 10, -4 }, { 17224, 10, -4 }, { 33127, 10, -4 }, { -43764, 10, -4 }, { 20805, 10, -4 }, { 22722, 10, -4 }, { 30377, 10, -4 }, { -31968, 10, -4 }, { 32801, 10, -4 }, { 47187, 10, -4 }, { -28597, 10, -4 }, { -30682, 10, -4 }, { -15215, 10, -4 }, { -39624, 10, -4 }, { -36416, 10, -4 }, { -2286, 10, -3 }, { -54076, 10, -4 }, { 5844, 10, -4 }, { -13458, 10, -4 }, { 1046, 10, -4 }, { 39936, 10, -4 }, { 1553, 10, -4 }, { 15893, 10, -4 }, { -51826, 10, -4 }, { 25021, 10, -4 }, { 24733, 10, -4 }, { 38406, 10, -4 }, { -3055, 10, -3 }, { 49738, 10, -4 }, { 54214, 10, -4 }, { 48609, 10, -4 } }, y { { 43383, 10, -4 }, { 28449, 10, -4 }, { 29397, 10, -4 }, { 21393, 10, -4 }, { -1402, 10, -4 }, { 245, 10, -3 }, { 13192, 10, -4 }, { -21758, 10, -4 }, { 32, 10, -3 }, { -1108, 10, -3 }, { 4106, 10, -4 }, { 10004, 10, -4 }, { 5622, 10, -4 }, { 12495, 10, -4 }, { -10601, 10, -4 }, { 8132, 10, -4 }, { -3334, 10, -4 }, { -24969, 10, -4 }, { 21432, 10, -4 }, { 2073, 10, -3 }, { 2855, 10, -4 }, { 11092, 10, -4 }, { -36657, 10, -4 }, { -1645, 10, -3 }, { -31306, 10, -4 }, { -8947, 10, -4 }, { 2154, 10, -4 }, { -39826, 10, -4 }, { -19619, 10, -4 }, { -6847, 10, -4 }, { 30291, 10, -4 }, { -34699, 10, -4 }, { -16518, 10, -4 }, { -16459, 10, -4 }, { 20725, 10, -4 }, { 2031, 10, -4 }, { 18401, 10, -4 }, { 8094, 10, -4 }, { -4826, 10, -4 }, { 28954, 10, -4 }, { -28556, 10, -4 }, { -457, 10, -3 }, { 10365, 10, -4 }, { -43375, 10, -4 }, { -7254, 10, -4 }, { -14787, 10, -4 }, { -5411, 10, -4 }, { -48948, 10, -4 }, { -12904, 10, -4 }, { -11016, 10, -4 }, { -30248, 10, -4 }, { -30988, 10, -4 }, { -4554, 10, -3 } }, z { { -255, 10, -4 }, { -39, 10, -4 }, { 16333, 10, -4 }, { 9203, 10, -4 }, { 22013, 10, -4 }, { 19716, 10, -4 }, { -7194, 10, -4 }, { 10501, 10, -4 }, { -2482, 10, -3 }, { 19011, 10, -4 }, { -4715, 10, -4 }, { 87, 10, -2 }, { -12475, 10, -4 }, { -9085, 10, -4 }, { 17502, 10, -4 }, { 33081, 10, -4 }, { -996, 10, -3 }, { 7061, 10, -4 }, { -2449, 10, -4 }, { -433, 10, -3 }, { -17601, 10, -4 }, { -12848, 10, -4 }, { -39, 10, -4 }, { 1077, 10, -3 }, { 278, 10, -4 }, { -22627, 10, -4 }, { -19482, 10, -4 }, { -3431, 10, -4 }, { 7379, 10, -4 }, { -29588, 10, -4 }, { 2751, 10, -4 }, { -3359, 10, -4 }, { 28197, 10, -4 }, { 10652, 10, -4 }, { -1042, 10, -4 }, { 38933, 10, -4 }, { 3281, 10, -3 }, { 37883, 10, -4 }, { -4274, 10, -4 }, { 4213, 10, -4 }, { 7451, 10, -4 }, { -22758, 10, -4 }, { -14418, 10, -4 }, { -2999, 10, -4 }, { 16289, 10, -4 }, { -26915, 10, -4 }, { -26038, 10, -4 }, { -8984, 10, -4 }, { 10308, 10, -4 }, { -39504, 10, -4 }, { -13028, 10, -4 }, { 418, 10, -3 }, { -4001, 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 "017AB94A00000001" }, { 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 { 1028648, 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 { 45671, 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 { "11763715 3 17274235319843205019", "12128747 34 17608676933013228689", "12156800 1 16824975100229402203", "12160290 23 17322971400113554614", "12422481 6 17968092049904660264", "12655364 131 18201710804755167256", "12788726 201 17253140926980667090", "13149001 5 17604431782399076003", "13165053 68 18412263978660328723", "133893 2 18336817628579613911", "13583140 156 18269296628503840057", "13642711 20 17411601885614450427", "13726171 33 14563672959333330119", "14251757 17 16951418606637495614", "14747281 78 16882409932868746565", "14955137 171 18051142393013158367", "17357779 13 17899141520523013266", "17974551 9 17755331996932945465", "17980427 26 18198369375078703896", "22182313 1 17458349649809760187", "23419403 2 17967824811868978458", "238 59 18260255374168371319", "3027735 51 17904474460891738855", "35225 105 17546148066890352912", "4112364 45 18056497066792173537", "469060 322 17981299228468831994", "508706 21 16660365883401467983", "6287921 2 18198599121363832530", "70251023 43 18192131729987571007", "9862522 239 17752198654653754026" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60506, 10, -2 }, { 85, 10, -1 }, { 469, 10, -2 }, { 269, 10, -2 }, { 167, 10, -2 }, { 114, 10, -2 }, { -25, 10, -2 }, { -72, 10, -2 }, { 73, 10, -2 }, { -865, 10, -2 }, { -61, 10, -2 }, { 369, 10, -2 }, { -13, 10, -2 }, { -47, 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 { 1304532, 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 { 3338, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 76, 65, 37, 18, 16, 64, 59, 53, 63, 77, 102, 27, 47, 33, 70, 24, 79, 105, 85, 31, 34, 15, 29, 62, 87, 3, 54, 94, 113, 75, 8, 116, 20, 52, 121, 71, 57, 45, 115, 21, 110, 14, 107, 86, 2, 68, 61, 44, 103, 101, 23, 119, 49, 46, 120, 112, 109, 32, 42, 92, 12, 55, 84, 72, 83, 104, 26, 13, 73, 95, 43, 82, 58, 118, 93, 25, 97, 6, 106, 74, 41, 36, 89, 10, 7, 17, 108, 19, 99, 69, 60, 67, 90, 66, 28, 11, 91, 51, 5, 117, 96, 40, 88, 35, 22, 4, 122, 111, 30, 38, 100, 9, 50, 98, 48, 78, 56, 81, 39, 114, 80 } } } } }, 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 { "45", "1 -0.34", "10 0.36", "11 0.09", "12 0.54", "13 0.41", "14 0.1", "15 0.57", "16 0.3", "17 -0.15", "18 0.12", "19 -0.15", "2 -0.34", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 0.16", "31 1.16", "32 0.14", "35 0.4", "39 0.15", "4 -0.57", "40 0.15", "41 0.37", "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 -0.57", "50 0.15", "6 -0.66", "7 -0.6", "8 -0.55", "9 -0.62" } }, { 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 { 9, 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 4 acceptor", "1 5 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "1 9 acceptor", "6 14 19 20 21 22 27 rings", "6 18 23 24 25 28 29 rings", "6 9 11 13 17 26 30 rings" } } }, count { heavy-atom 32, 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 6 } } }