PC-Compounds ::= { { id { id cid 69852143 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 17, 24, 25, 10, 11, 13, 13, 16, 17, 20, 49, 23, 28, 29, 8, 9, 12, 32, 10, 33, 34, 11, 35, 36, 37, 38, 39, 40, 41, 42, 43, 14, 15, 17, 18, 44, 18, 19, 45, 46, 47, 48, 21, 22, 26, 50, 27, 51, 25, 52, 53, 26, 27, 54, 55, 56, 57, 30, 58, 31, 59, 31, 60, 61 }, order { double, single, single, single, single, 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, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, 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, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -16909, 10, -4 }, { 42321, 10, -4 }, { -31826, 10, -4 }, { -53795, 10, -4 }, { -12881, 10, -4 }, { 63294, 10, -4 }, { -1473, 10, -3 }, { -15317, 10, -4 }, { -17782, 10, -4 }, { -28783, 10, -4 }, { -31219, 10, -4 }, { -1094, 10, -4 }, { -40595, 10, -4 }, { -3525, 10, -3 }, { -44019, 10, -4 }, { -62012, 10, -4 }, { -20969, 10, -4 }, { -57671, 10, -4 }, { -76596, 10, -4 }, { 1164, 10, -4 }, { 7485, 10, -4 }, { 8675, 10, -4 }, { 63131, 10, -4 }, { 28824, 10, -4 }, { 48977, 10, -4 }, { 21314, 10, -4 }, { 22504, 10, -4 }, { 60541, 10, -4 }, { 66209, 10, -4 }, { 6171, 10, -3 }, { 65298, 10, -4 }, { -22357, 10, -4 }, { -73, 10, -2 }, { -13609, 10, -4 }, { -17881, 10, -4 }, { -9833, 10, -4 }, { -28382, 10, -4 }, { -36759, 10, -4 }, { -39431, 10, -4 }, { -32457, 10, -4 }, { 6949, 10, -4 }, { -764, 10, -4 }, { 98, 10, -3 }, { -40355, 10, -4 }, { -6461, 10, -3 }, { -80453, 10, -4 }, { -78495, 10, -4 }, { -82114, 10, -4 }, { -17562, 10, -4 }, { 1735, 10, -4 }, { 4518, 10, -4 }, { 68463, 10, -4 }, { 68925, 10, -4 }, { 43806, 10, -4 }, { 49419, 10, -4 }, { 25798, 10, -4 }, { 28321, 10, -4 }, { 57986, 10, -4 }, { 68654, 10, -4 }, { 60144, 10, -4 }, { 67022, 10, -4 } }, y { { -17642, 10, -4 }, { -16044, 10, -4 }, { 11927, 10, -4 }, { 3429, 10, -4 }, { -10617, 10, -4 }, { 1354, 10, -4 }, { 35141, 10, -4 }, { 27039, 10, -4 }, { 25962, 10, -4 }, { 2, 10, 0 }, { 18868, 10, -4 }, { 41811, 10, -4 }, { 1131, 10, -4 }, { -11216, 10, -4 }, { -2189, 10, -3 }, { -7184, 10, -4 }, { -13383, 10, -4 }, { -19919, 10, -4 }, { -4706, 10, -4 }, { -11997, 10, -4 }, { -8698, 10, -4 }, { -16655, 10, -4 }, { -443, 10, -3 }, { -14719, 10, -4 }, { -7087, 10, -4 }, { -1006, 10, -3 }, { -18015, 10, -4 }, { 144, 10, -2 }, { -5634, 10, -4 }, { 15755, 10, -4 }, { 3081, 10, -4 }, { 43029, 10, -4 }, { 19536, 10, -4 }, { 33592, 10, -4 }, { 31748, 10, -4 }, { 18467, 10, -4 }, { 13711, 10, -4 }, { 27373, 10, -4 }, { 26111, 10, -4 }, { 11726, 10, -4 }, { 34389, 10, -4 }, { 47752, 10, -4 }, { 48515, 10, -4 }, { -31792, 10, -4 }, { -2817, 10, -3 }, { -10925, 10, -4 }, { 5769, 10, -4 }, { -6987, 10, -4 }, { -7255, 10, -4 }, { -5112, 10, -4 }, { -19399, 10, -4 }, { 2759, 10, -4 }, { -13706, 10, -4 }, { 2578, 10, -4 }, { -11598, 10, -4 }, { -7663, 10, -4 }, { -21638, 10, -4 }, { 21594, 10, -4 }, { -16164, 10, -4 }, { 24879, 10, -4 }, { 567, 10, -4 } }, z { { -17572, 10, -4 }, { 9235, 10, -4 }, { 133, 10, -4 }, { 317, 10, -4 }, { 4451, 10, -4 }, { -826, 10, -4 }, { 2824, 10, -4 }, { -10166, 10, -4 }, { 14702, 10, -4 }, { -11759, 10, -4 }, { 13039, 10, -4 }, { 4465, 10, -4 }, { -1473, 10, -4 }, { -4786, 10, -4 }, { -6367, 10, -4 }, { -1301, 10, -4 }, { -665, 10, -3 }, { -4609, 10, -4 }, { 662, 10, -4 }, { 5673, 10, -4 }, { 17663, 10, -4 }, { -512, 10, -3 }, { 13115, 10, -4 }, { 8069, 10, -4 }, { 18127, 10, -4 }, { 18861, 10, -4 }, { -3922, 10, -4 }, { -4001, 10, -4 }, { -12248, 10, -4 }, { -17659, 10, -4 }, { -22876, 10, -4 }, { 2411, 10, -4 }, { -10213, 10, -4 }, { -18787, 10, -4 }, { 24014, 10, -4 }, { 15706, 10, -4 }, { -20738, 10, -4 }, { -13297, 10, -4 }, { 13704, 10, -4 }, { 21271, 10, -4 }, { 494, 10, -3 }, { 13657, 10, -4 }, { -3941, 10, -4 }, { -8944, 10, -4 }, { -581, 10, -3 }, { 8803, 10, -4 }, { 3227, 10, -4 }, { -8512, 10, -4 }, { 12841, 10, -4 }, { 26163, 10, -4 }, { -14709, 10, -4 }, { 19419, 10, -4 }, { 12462, 10, -4 }, { 18744, 10, -4 }, { 28101, 10, -4 }, { 28456, 10, -4 }, { -12357, 10, -4 }, { 366, 10, -3 }, { -11906, 10, -4 }, { -23239, 10, -4 }, { -33246, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0429DBEF00000001" }, { 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 { 970468, 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 { 50747, 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 { "10 15 13767927944807490030", "10290309 65 18267576915357026247", "10670039 82 18412269402966361116", "11479125 193 16010456775316066804", "11719270 70 9007070066715315848", "11796584 16 9439111109667314000", "12596602 18 17603580798884941986", "13383665 225 18128273219943934245", "14400156 266 17989487408395162061", "14415361 192 18113621192111253109", "14856354 85 18410853308413883246", "15001296 14 18190738829197032896", "15183329 4 18202292407403180574", "15575132 122 18261954059366638605", "15685185 35 17533792765321380476", "15961568 22 18411984650275508612", "16994733 274 15285908127700273757", "17899979 19 18040157327396825461", "19611394 137 18117851112417672643", "20554085 129 11747201485908745903", "21049683 271 18187082906116636973", "21641784 216 18412263926434958032", "21796203 349 18193865801985671971", "249057 25 18187642463014174938", "34797466 226 17418089953896315480", "3552219 110 18260839193974564657", "4173938 306 10809613887288437451", "469060 322 18335140831004238225", "6608658 132 18335710412403520916", "7237137 82 18343861104557189330" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6063, 10, -1 }, { 1856, 10, -2 }, { 356, 10, -2 }, { 175, 10, -2 }, { 1295, 10, -2 }, { 417, 10, -2 }, { 3, 10, -2 }, { -359, 10, -2 }, { -521, 10, -2 }, { -234, 10, -2 }, { 15, 10, -2 }, { 274, 10, -2 }, { 5, 10, -2 }, { -225, 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 { 1294008, 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 { 3367, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 72, 81, 55, 40, 28, 17, 2, 36, 21, 44, 54, 68, 41, 10, 46, 73, 16, 66, 56, 58, 61, 27, 82, 30, 78, 76, 85, 35, 87, 53, 15, 33, 51, 29, 88, 45, 42, 14, 63, 57, 3, 90, 12, 52, 84, 79, 67, 20, 13, 69, 75, 80, 34, 77, 71, 49, 4, 48, 74, 39, 9, 25, 64, 70, 50, 83, 6, 89, 43, 59, 24, 32, 62, 5, 86, 7, 47, 37, 11, 65, 26, 31, 38, 60, 8, 18, 23, 22, 19 } } } } }, 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 { "38", "1 -0.57", "10 0.37", "11 0.37", "13 0.41", "14 0.09", "15 -0.15", "16 0.17", "17 0.54", "18 -0.15", "19 0.14", "2 -0.36", "20 0.12", "21 -0.15", "22 -0.15", "23 0.26", "24 0.08", "25 0.28", "26 -0.15", "27 -0.15", "28 -0.3", "29 -0.3", "3 -0.84", "30 -0.15", "31 -0.15", "4 -0.62", "44 0.15", "45 0.15", "49 0.37", "5 -0.55", "50 0.15", "51 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.05", "60 0.15", "61 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 { 92, 10, -1 } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 acceptor", "1 5 donor", "1 6 cation", "5 6 28 29 30 31 rings", "6 20 21 22 24 26 27 rings", "6 3 7 8 9 10 11 rings", "6 4 13 14 15 16 18 rings" } } }, count { heavy-atom 31, 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 7 } } }