PC-Compounds ::= { { id { id cid 44237404 }, 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 }, element { s, f, f, f, f, f, f, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 8, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 27, 27, 28, 28, 29, 30 }, aid2 { 9, 10, 11, 21, 25, 25, 25, 26, 26, 26, 17, 49, 24, 44, 13, 14, 15, 16, 18, 19, 31, 32, 33, 34, 35, 36, 37, 38, 39, 20, 25, 26, 22, 40, 23, 41, 27, 28, 22, 23, 42, 43, 29, 30, 29, 45, 30, 46, 47, 48 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 25238, 10, -4 }, { -24073, 10, -4 }, { -19316, 10, -4 }, { -39427, 10, -4 }, { -49488, 10, -4 }, { -41719, 10, -4 }, { -55308, 10, -4 }, { -38084, 10, -4 }, { 36018, 10, -4 }, { 22081, 10, -4 }, { 11049, 10, -4 }, { 37686, 10, -4 }, { 34543, 10, -4 }, { 4469, 10, -3 }, { 24574, 10, -4 }, { 46954, 10, -4 }, { -3289, 10, -3 }, { 26281, 10, -4 }, { 39952, 10, -4 }, { -21427, 10, -4 }, { 2884, 10, -3 }, { 23428, 10, -4 }, { 371, 10, -2 }, { 4, 10, -4 }, { -2892, 10, -3 }, { -44945, 10, -4 }, { -15379, 10, -4 }, { -16756, 10, -4 }, { -4664, 10, -4 }, { -6042, 10, -4 }, { 47359, 10, -4 }, { 53909, 10, -4 }, { 3833, 10, -3 }, { 17792, 10, -4 }, { 19183, 10, -4 }, { 26566, 10, -4 }, { 42492, 10, -4 }, { 56716, 10, -4 }, { 48872, 10, -4 }, { 21948, 10, -4 }, { 46409, 10, -4 }, { 17043, 10, -4 }, { 41355, 10, -4 }, { 1259, 10, -3 }, { -18699, 10, -4 }, { -21209, 10, -4 }, { -2, 10, -4 }, { -28, 10, -2 }, { -32125, 10, -4 } }, y { { 30474, 10, -4 }, { -21301, 10, -4 }, { -20687, 10, -4 }, { -25878, 10, -4 }, { 12152, 10, -4 }, { -2499, 10, -4 }, { -8775, 10, -4 }, { -644, 10, -4 }, { 37691, 10, -4 }, { 33778, 10, -4 }, { 31948, 10, -4 }, { -28868, 10, -4 }, { -13842, 10, -4 }, { -33481, 10, -4 }, { -36822, 10, -4 }, { -32633, 10, -4 }, { -2901, 10, -4 }, { -9031, 10, -4 }, { -5022, 10, -4 }, { 6179, 10, -4 }, { 13418, 10, -4 }, { 4598, 10, -4 }, { 8609, 10, -4 }, { 23179, 10, -4 }, { -1783, 10, -3 }, { -528, 10, -4 }, { 5955, 10, -4 }, { 14903, 10, -4 }, { 14454, 10, -4 }, { 23404, 10, -4 }, { -44102, 10, -4 }, { -27806, 10, -4 }, { -32208, 10, -4 }, { -35618, 10, -4 }, { -33569, 10, -4 }, { -47555, 10, -4 }, { -30061, 10, -4 }, { -27701, 10, -4 }, { -43433, 10, -4 }, { -15678, 10, -4 }, { -8224, 10, -4 }, { 8097, 10, -4 }, { 15287, 10, -4 }, { 3384, 10, -3 }, { -761, 10, -4 }, { 15454, 10, -4 }, { 14171, 10, -4 }, { 30297, 10, -4 }, { -5005, 10, -4 } }, z { { -2372, 10, -4 }, { 8416, 10, -4 }, { -12829, 10, -4 }, { -6396, 10, -4 }, { 4231, 10, -4 }, { 18408, 10, -4 }, { 2636, 10, -4 }, { -17259, 10, -4 }, { 4287, 10, -4 }, { -16215, 10, -4 }, { 7291, 10, -4 }, { 111, 10, -3 }, { 224, 10, -4 }, { -11853, 10, -4 }, { 2905, 10, -4 }, { 12892, 10, -4 }, { -3918, 10, -4 }, { -9932, 10, -4 }, { 9579, 10, -4 }, { -1001, 10, -4 }, { -1382, 10, -4 }, { -10737, 10, -4 }, { 8776, 10, -4 }, { 4472, 10, -4 }, { -3724, 10, -4 }, { 5447, 10, -4 }, { 11567, 10, -4 }, { -10832, 10, -4 }, { 14305, 10, -4 }, { -8095, 10, -4 }, { -1134, 10, -3 }, { -13592, 10, -4 }, { -20683, 10, -4 }, { -5615, 10, -4 }, { 11882, 10, -4 }, { 3916, 10, -4 }, { 2257, 10, -3 }, { 12137, 10, -4 }, { 13063, 10, -4 }, { -17349, 10, -4 }, { 17679, 10, -4 }, { -18793, 10, -4 }, { 16214, 10, -4 }, { 17282, 10, -4 }, { 19417, 10, -4 }, { -20718, 10, -4 }, { 24119, 10, -4 }, { -15828, 10, -4 }, { -23595, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02A3025C00000001" }, { 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 { 778248, 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 { 40614, 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 { "10928967 22 18265626376912216098", "11135926 11 18338229475031011972", "12107183 9 18198635337087489121", "12422481 6 18050029722180737505", "12553582 1 18268155262340519934", "12633257 1 18201727206248885255", "13004483 165 18266451006400643808", "13122387 1 18050849124162118166", "13533116 47 18270962466261212571", "138480 1 18410855447781427528", "13965767 371 11671486834856103058", "14114206 34 17098074728005092024", "14117953 113 17983581805954058415", "14659021 117 17759795954302239938", "14790565 3 17906173206852726036", "14863182 85 18264207084053598636", "14866123 147 17835240047968754057", "15250474 111 18127684040498622783", "17138139 8 16980386679337585502", "17818456 19 18058180435905162249", "1813 80 17603585283326898669", "20511986 3 17774147015678970549", "20775530 9 18266455408884696366", "21421861 104 18341061773612516360", "21796203 349 18049196352411834610", "23559900 14 18411412891349359610", "3027735 51 16897911771236524276", "345986 75 17988932132493043689", "3680242 22 18341339907320591235", "392239 28 17630580471579350792", "460360 51 18338245886043189953", "46194498 28 17821730580209603788", "463206 1 18335704901422403714", "5265222 85 16322895739142770982", "5309563 4 18266742381166500682", "56633871 153 18271811160067798127", "613672 6 18123168140179653974", "6433294 58 18338232781754643094", "6823239 73 17630913605963956668", "7097593 13 18413385440968876886" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 555, 10, 0 }, { 1052, 10, -2 }, { 489, 10, -2 }, { 139, 10, -2 }, { 506, 10, -2 }, { 81, 10, -2 }, { 3, 10, -2 }, { -817, 10, -2 }, { -113, 10, -2 }, { -572, 10, -2 }, { 36, 10, -2 }, { 1, 10, -1 }, { 1, 10, -2 }, { -33, 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 { 1176953, 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 { 3162, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 72, 51, 45, 26, 16, 17, 78, 83, 56, 108, 28, 85, 27, 99, 103, 94, 32, 81, 59, 21, 44, 102, 76, 40, 71, 47, 36, 105, 106, 100, 33, 73, 98, 54, 84, 61, 5, 24, 29, 95, 112, 22, 10, 57, 30, 70, 111, 109, 4, 48, 37, 65, 110, 18, 41, 6, 87, 2, 62, 13, 63, 55, 15, 38, 79, 101, 67, 90, 9, 50, 75, 53, 35, 64, 42, 107, 58, 49, 14, 68, 60, 80, 91, 3, 82, 8, 46, 7, 52, 39, 88, 93, 74, 12, 86, 19, 77, 11, 69, 96, 31, 20, 92, 97, 23, 66, 34, 43, 25, 89, 104 } } } } }, 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 { "37", "1 1.45", "10 -0.65", "11 -0.76", "12 0.14", "13 -0.14", "17 0.42", "18 -0.15", "19 -0.15", "2 -0.34", "20 -0.14", "21 -0.01", "22 -0.15", "23 -0.15", "24 0.2", "25 1.02", "26 1.02", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.42", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.4", "5 -0.34", "6 -0.34", "7 -0.34", "8 -0.68", "9 -0.65" } }, { 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 { 7, 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 { "8", "1 10 acceptor", "1 11 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "4 12 14 15 16 hydrophobe", "6 13 18 19 21 22 23 rings", "6 20 24 27 28 29 30 rings" } } }, count { heavy-atom 30, 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 } } }