PC-Compounds ::= { { id { id cid 52584637 }, 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 }, element { s, s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 4, 5, 8, 21, 18, 22, 17, 17, 18, 44, 18, 19, 27, 28, 10, 11, 15, 29, 12, 30, 31, 13, 32, 33, 14, 34, 35, 14, 36, 37, 38, 39, 16, 40, 41, 17, 42, 43, 20, 22, 25, 26, 23, 24, 45, 25, 46, 26, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, order { double, double, single, single, single, single, double, 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, single, single, single, single, single, double, double, single, double, single, single, single, single, double, 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, 54, 55 }, conformers { { x { { -64702, 10, -4 }, { 3729, 10, -4 }, { 23959, 10, -4 }, { -7192, 10, -3 }, { -6177, 10, -3 }, { 22508, 10, -4 }, { -1042, 10, -4 }, { -7326, 10, -3 }, { 67094, 10, -4 }, { 74174, 10, -4 }, { 73042, 10, -4 }, { 89289, 10, -4 }, { 88158, 10, -4 }, { 95151, 10, -4 }, { 52066, 10, -4 }, { 44112, 10, -4 }, { 29053, 10, -4 }, { 8573, 10, -4 }, { -13186, 10, -4 }, { -25562, 10, -4 }, { -49635, 10, -4 }, { -12621, 10, -4 }, { -48511, 10, -4 }, { -38724, 10, -4 }, { -36474, 10, -4 }, { -26688, 10, -4 }, { -79836, 10, -4 }, { -66977, 10, -4 }, { 68777, 10, -4 }, { 7033, 10, -3 }, { 72021, 10, -4 }, { 70856, 10, -4 }, { 68516, 10, -4 }, { 91545, 10, -4 }, { 94059, 10, -4 }, { 92138, 10, -4 }, { 90349, 10, -4 }, { 94169, 10, -4 }, { 105866, 10, -4 }, { 49869, 10, -4 }, { 48541, 10, -4 }, { 46001, 10, -4 }, { 47267, 10, -4 }, { 28088, 10, -4 }, { -20587, 10, -4 }, { -56888, 10, -4 }, { -39389, 10, -4 }, { -35939, 10, -4 }, { -18342, 10, -4 }, { -86778, 10, -4 }, { -72421, 10, -4 }, { -85699, 10, -4 }, { -59426, 10, -4 }, { -74662, 10, -4 }, { -62416, 10, -4 } }, y { { 13689, 10, -4 }, { -34004, 10, -4 }, { 791, 10, -3 }, { 741, 10, -3 }, { 27955, 10, -4 }, { -15265, 10, -4 }, { -8937, 10, -4 }, { 10631, 10, -4 }, { 5872, 10, -4 }, { 19073, 10, -4 }, { -473, 10, -4 }, { 17229, 10, -4 }, { -2283, 10, -4 }, { 1084, 10, -3 }, { 8071, 10, -4 }, { -4857, 10, -4 }, { -3067, 10, -4 }, { -17692, 10, -4 }, { -15514, 10, -4 }, { -8496, 10, -4 }, { 5151, 10, -4 }, { -29128, 10, -4 }, { -8162, 10, -4 }, { 11639, 10, -4 }, { -14984, 10, -4 }, { 4817, 10, -4 }, { -26, 10, -2 }, { 15176, 10, -4 }, { -97, 10, -3 }, { 23119, 10, -4 }, { 26522, 10, -4 }, { 581, 10, -3 }, { -1026, 10, -3 }, { 10934, 10, -4 }, { 26936, 10, -4 }, { -624, 10, -3 }, { -9712, 10, -4 }, { 17791, 10, -4 }, { 9048, 10, -4 }, { 12784, 10, -4 }, { 15102, 10, -4 }, { -9245, 10, -4 }, { -12156, 10, -4 }, { -23609, 10, -4 }, { -364, 10, -2 }, { -13414, 10, -4 }, { 21984, 10, -4 }, { -25294, 10, -4 }, { 10071, 10, -4 }, { -2346, 10, -4 }, { -10439, 10, -4 }, { -5009, 10, -4 }, { 8038, 10, -4 }, { 16148, 10, -4 }, { 25032, 10, -4 } }, z { { 6878, 10, -4 }, { -4571, 10, -4 }, { 649, 10, -4 }, { 17894, 10, -4 }, { 7733, 10, -4 }, { -283, 10, -3 }, { -431, 10, -4 }, { -7844, 10, -4 }, { -298, 10, -3 }, { -6318, 10, -4 }, { 9664, 10, -4 }, { -7468, 10, -4 }, { 8488, 10, -4 }, { 5083, 10, -4 }, { -1355, 10, -4 }, { -2844, 10, -4 }, { -1349, 10, -4 }, { -236, 10, -3 }, { -702, 10, -4 }, { 1121, 10, -4 }, { 4657, 10, -4 }, { -2828, 10, -4 }, { 8669, 10, -4 }, { -1122, 10, -4 }, { 6902, 10, -4 }, { -289, 10, -3 }, { -9339, 10, -4 }, { -20509, 10, -4 }, { -11412, 10, -4 }, { -15757, 10, -4 }, { 145, 10, -3 }, { 18395, 10, -4 }, { 11585, 10, -4 }, { -16164, 10, -4 }, { -9231, 10, -4 }, { 17901, 10, -4 }, { 72, 10, -3 }, { 13513, 10, -4 }, { 3652, 10, -4 }, { 8308, 10, -4 }, { -9018, 10, -4 }, { -12721, 10, -4 }, { 4696, 10, -4 }, { -4473, 10, -4 }, { -359, 10, -3 }, { 1317, 10, -3 }, { -4371, 10, -4 }, { 10303, 10, -4 }, { -7472, 10, -4 }, { -178, 10, -2 }, { -11102, 10, -4 }, { -433, 10, -4 }, { -23915, 10, -4 }, { -28245, 10, -4 }, { -19242, 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 "032260BD00000001" }, { 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 { 421583, 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 { 35541, 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 18040155119292615032", "10165383 225 18342176665739186067", "10411042 1 17763746894634141951", "10669705 176 18343585148345052623", "10904742 90 18260264157666804442", "11273773 42 18060701676417993117", "11476731 38 10879984801247180626", "11823591 26 18412822477972830518", "12082328 90 12319744652248771344", "12522641 68 18131913762577840415", "12760667 363 9079111159963574775", "12838862 33 18340193146726053520", "13248334 5 18051696546911526702", "1361 4 8718287723512043192", "13685833 64 8502650402605697510", "14150023 24 18260825995160821250", "14251764 18 18261110816396401494", "14257110 125 18411417315255325783", "14428016 86 18413392025343736270", "15289351 153 18341890745872445754", "15350500 55 17968370161452629125", "15461852 350 17988639739735690759", "1577012 14 18408318909048346050", "15840311 113 18260547784875921270", "16758388 162 18334564738888968288", "16989713 51 17344904337774484615", "1818759 1 9079118877877607984", "18643901 69 10663824083005279035", "19302320 297 18261120698842388884", "20554085 129 17703498936078153994", "21095123 293 17603874438153521500", "21150785 3 15195564611050855254", "21362857 166 8430331169148290544", "21591340 7 18410287034413626862", "21756936 100 18342737446492069087", "22288116 15 17060049385426539887", "23522609 53 17677911204786985134", "23576562 1 17059479880635976136", "24771293 8 18413111637147050917", "335352 9 18342457075743589212", "3411729 13 18408887309516213370", "393628 179 18272923938617417320", "393628 194 18412550899017890909", "4169191 19 18410009901838360257", "437795 83 18339070485605075533", "504843 32 17775285014783649974", "5283384 27 18260261928715427781", "5385378 56 18337956693094650946", "54039377 194 10447923992850021773", "5470011 282 12607400014548565504", "5937810 71 17060067995420016257", "6327066 14 18411699885132582463", "636775 72 18340208492950761737", "636775 8 13110955462076121053", "6371380 46 18272929462266626048", "9953998 17 16225767436500618067", "9995097 26 10592041376023294598", "999808 66 10952045676418433797" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55137, 10, -2 }, { 3127, 10, -2 }, { 271, 10, -2 }, { 112, 10, -2 }, { 4122, 10, -2 }, { 153, 10, -2 }, { 8, 10, -2 }, { -2338, 10, -2 }, { -132, 10, -2 }, { -15, 10, -1 }, { 4, 10, -1 }, { -166, 10, -2 }, { -38, 10, -2 }, { -48, 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 { 1123046, 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 { 3207, 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 { 1, 51, 59, 67, 54, 19, 38, 20, 96, 61, 63, 18, 74, 66, 45, 75, 70, 83, 6, 98, 80, 7, 100, 29, 92, 57, 76, 79, 94, 53, 35, 84, 43, 21, 90, 101, 60, 44, 36, 28, 9, 52, 62, 78, 26, 2, 15, 47, 31, 82, 93, 32, 24, 8, 86, 77, 58, 89, 69, 81, 48, 55, 42, 14, 16, 95, 64, 23, 99, 27, 71, 72, 4, 22, 37, 13, 97, 11, 39, 49, 50, 40, 30, 88, 73, 25, 34, 68, 17, 91, 85, 56, 46, 10, 87, 33, 41, 3, 5, 12, 65 } } } } }, 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 { "27", "1 1.45", "16 0.06", "17 0.57", "18 0.44", "19 0.17", "2 -0.08", "20 0.05", "21 -0.01", "22 -0.11", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.36", "28 0.36", "3 -0.57", "4 -0.65", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "6 -0.49", "7 -0.57", "8 -0.85" } }, { 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "5 2 7 18 19 22 rings", "6 20 21 23 24 25 26 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 28, 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 5 } } }