PC-Compounds ::= { { id { id cid 55783713 }, 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, o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 15, 22, 15, 16, 46, 22, 23, 51, 24, 27, 7, 8, 12, 29, 9, 30, 31, 10, 32, 33, 11, 34, 35, 11, 36, 37, 38, 39, 13, 40, 41, 14, 42, 43, 15, 44, 45, 17, 18, 19, 47, 20, 48, 21, 22, 21, 49, 50, 24, 52, 53, 25, 26, 54, 28, 55, 28, 56, 57 }, order { double, double, single, 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, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, 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 }, conformers { { x { { -26121, 10, -4 }, { 37238, 10, -4 }, { -11593, 10, -4 }, { 47948, 10, -4 }, { 71485, 10, -4 }, { -73787, 10, -4 }, { -83689, 10, -4 }, { -78879, 10, -4 }, { -97723, 10, -4 }, { -92919, 10, -4 }, { -102715, 10, -4 }, { -59962, 10, -4 }, { -49066, 10, -4 }, { -35127, 10, -4 }, { -23944, 10, -4 }, { 1122, 10, -4 }, { 12563, 10, -4 }, { 2211, 10, -4 }, { 25093, 10, -4 }, { 14741, 10, -4 }, { 26182, 10, -4 }, { 37027, 10, -4 }, { 60406, 10, -4 }, { 69976, 10, -4 }, { 76661, 10, -4 }, { 85463, 10, -4 }, { 80122, 10, -4 }, { 87284, 10, -4 }, { -73093, 10, -4 }, { -8407, 10, -3 }, { -8029, 10, -3 }, { -72187, 10, -4 }, { -7902, 10, -3 }, { -97662, 10, -4 }, { -104635, 10, -4 }, { -96472, 10, -4 }, { -92577, 10, -4 }, { -112495, 10, -4 }, { -104151, 10, -4 }, { -57848, 10, -4 }, { -59587, 10, -4 }, { -49332, 10, -4 }, { -5089, 10, -3 }, { -33037, 10, -4 }, { -34762, 10, -4 }, { -11517, 10, -4 }, { 11634, 10, -4 }, { -6166, 10, -4 }, { 15604, 10, -4 }, { 35754, 10, -4 }, { 47214, 10, -4 }, { 648, 10, -2 }, { 58298, 10, -4 }, { 75169, 10, -4 }, { 90894, 10, -4 }, { 81183, 10, -4 }, { 94093, 10, -4 } }, y { { -15451, 10, -4 }, { 15229, 10, -4 }, { 891, 10, -4 }, { -494, 10, -3 }, { 16217, 10, -4 }, { 5216, 10, -4 }, { 16758, 10, -4 }, { -4513, 10, -4 }, { 11649, 10, -4 }, { -9589, 10, -4 }, { 1914, 10, -4 }, { 10561, 10, -4 }, { 325, 10, -4 }, { 5453, 10, -4 }, { -4473, 10, -4 }, { -521, 10, -3 }, { 1657, 10, -4 }, { -18095, 10, -4 }, { -4361, 10, -4 }, { -24113, 10, -4 }, { -17247, 10, -4 }, { 2792, 10, -4 }, { 685, 10, -4 }, { 3325, 10, -4 }, { -7307, 10, -4 }, { -4525, 10, -4 }, { 18534, 10, -4 }, { 8617, 10, -4 }, { -197, 10, -4 }, { 22987, 10, -4 }, { 23222, 10, -4 }, { -13137, 10, -4 }, { 44, 10, -3 }, { 6669, 10, -4 }, { 20117, 10, -4 }, { -15995, 10, -4 }, { -15805, 10, -4 }, { -2062, 10, -4 }, { 727, 10, -3 }, { 19655, 10, -4 }, { 13403, 10, -4 }, { -2194, 10, -4 }, { -9005, 10, -4 }, { 14656, 10, -4 }, { 7885, 10, -4 }, { 10274, 10, -4 }, { 11684, 10, -4 }, { -2404, 10, -3 }, { -34119, 10, -4 }, { -22183, 10, -4 }, { -15052, 10, -4 }, { -6349, 10, -4 }, { 9981, 10, -4 }, { -17523, 10, -4 }, { -12581, 10, -4 }, { 28944, 10, -4 }, { 11018, 10, -4 } }, z { { -6883, 10, -4 }, { 7689, 10, -4 }, { 1667, 10, -4 }, { 11717, 10, -4 }, { 1372, 10, -4 }, { -3067, 10, -4 }, { -5117, 10, -4 }, { 7654, 10, -4 }, { -8301, 10, -4 }, { 4447, 10, -4 }, { 233, 10, -3 }, { 629, 10, -4 }, { -2532, 10, -4 }, { 1071, 10, -4 }, { -1866, 10, -4 }, { 48, 10, -3 }, { 4546, 10, -4 }, { -4752, 10, -4 }, { 3378, 10, -4 }, { -5917, 10, -4 }, { -1854, 10, -4 }, { 7606, 10, -4 }, { 1641, 10, -3 }, { 5147, 10, -4 }, { -708, 10, -4 }, { -11106, 10, -4 }, { -8767, 10, -4 }, { -15272, 10, -4 }, { -12605, 10, -4 }, { 3913, 10, -4 }, { -13298, 10, -4 }, { 856, 10, -3 }, { 17447, 10, -4 }, { -18074, 10, -4 }, { -9077, 10, -4 }, { 12598, 10, -4 }, { -4585, 10, -4 }, { -608, 10, -4 }, { 11795, 10, -4 }, { -5141, 10, -4 }, { 11216, 10, -4 }, { -13209, 10, -4 }, { 292, 10, -3 }, { -452, 10, -3 }, { 11762, 10, -4 }, { 5612, 10, -4 }, { 8659, 10, -4 }, { -8112, 10, -4 }, { -10057, 10, -4 }, { -3244, 10, -4 }, { 12009, 10, -4 }, { 23569, 10, -4 }, { 21819, 10, -4 }, { 2618, 10, -4 }, { -15956, 10, -4 }, { -11638, 10, -4 }, { -23357, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0353312100000002" }, { 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 { 591831, 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 { 40597, 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 18260545624174574811", "10162869 55 15864073208493773307", "10625338 86 17168135724601218693", "106641 1 15863789504080564599", "10674148 151 11887949943858487455", "11146346 178 13685476576968010908", "12089408 11 17530960272663909337", "12522641 33 18408603643715739723", "12643181 29 9439396931267621901", "12741549 16 10879992441520007034", "13150687 139 17060341829222424766", "14117953 113 18272932725977878404", "14118638 360 17774725256285372897", "14142895 15 18411138043264814806", "14150022 121 18041554738336521565", "14251764 46 14996283613274114393", "14428016 248 17967254204279103485", "14428016 86 18131914849662552751", "15183329 4 17989213647047131648", "15247644 1 12751237008671338653", "15392192 104 17894630357257807642", "15461852 350 18272649086980995095", "15510794 2 18409451367518085715", "15773216 30 18058736788957908038", "15840311 113 17894917343579132388", "1754911 235 17703785917165520837", "17686467 74 17385726915960518813", "20105231 36 12175610812354165973", "20771845 171 18188217512154855886", "20812841 46 12685099198337918998", "21095123 145 18411136970593901671", "21362267 2 18262503896965286436", "21362267 313 16298934347798626865", "21895431 317 14332862439766126308", "22224240 67 15863787296557013434", "232437 2 18409729556533221339", "24771293 8 18261678082818725653", "249057 3 16988840600847323749", "2835820 33 18114749334892629499", "3092352 35 17967812747907471474", "335352 9 18130788966793115532", "33684 2 12031788068068302289", "4073 2 18333733516071664747", "439807 62 10879992467214963200", "5283156 175 12247682669112904098", "59521099 67 12607394516574722674", "59682541 35 16008751316458123665", "6081469 158 12463570677525417819", "6126387 218 12757144680773559639", "6438161 24 9871747996672458324", "67123 10 17967252001208553289", "9937071 3 9799693718555628757", "9962374 69 12035741937482848715" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54955, 10, -2 }, { 385, 10, -1 }, { 174, 10, -2 }, { 107, 10, -2 }, { 4019, 10, -2 }, { 26, 10, -2 }, { 4, 10, -2 }, { -1465, 10, -2 }, { -502, 10, -2 }, { -88, 10, -2 }, { -42, 10, -2 }, { -177, 10, -2 }, { -8, 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 { 1146793, 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 { 308, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 57, 29, 24, 17, 65, 16, 8, 43, 9, 22, 4, 32, 51, 38, 10, 21, 39, 47, 19, 45, 61, 62, 64, 34, 49, 27, 53, 1, 30, 56, 63, 25, 59, 37, 35, 50, 44, 7, 48, 18, 31, 40, 60, 14, 46, 11, 55, 12, 23, 28, 54, 15, 58, 52, 5, 6, 42, 36, 20, 33, 26, 41, 13, 3 } } } } }, 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 { "30", "1 -0.57", "14 0.06", "15 0.57", "16 0.12", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.54", "23 0.44", "24 0.17", "25 -0.15", "26 -0.15", "27 0.16", "28 -0.15", "3 -0.55", "4 -0.73", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.37", "54 0.15", "55 0.15", "56 0.15", "57 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 { 112, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 16 17 18 19 20 21 rings", "6 5 24 25 26 27 28 rings", "6 6 7 8 9 10 11 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 6 } } }