PC-Compounds ::= { { id { id cid 24793037 }, 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 { o, n, 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 15, 13, 14, 16, 5, 8, 17, 15, 17, 45, 21, 18, 23, 47, 9, 10, 15, 29, 11, 12, 30, 10, 31, 32, 33, 34, 13, 35, 36, 14, 37, 38, 39, 40, 41, 42, 18, 43, 44, 19, 20, 21, 46, 22, 24, 48, 23, 25, 26, 49, 50, 51, 27, 52, 28, 53, 28, 54, 55 }, order { double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, 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 { { 69779, 10, -4 }, { -9917, 10, -4 }, { 27267, 10, -4 }, { 46598, 10, -4 }, { 23621, 10, -4 }, { -40682, 10, -4 }, { 63194, 10, -4 }, { 16521, 10, -4 }, { 72313, 10, -4 }, { 57591, 10, -4 }, { 13286, 10, -4 }, { 3634, 10, -4 }, { 2167, 10, -4 }, { -7139, 10, -4 }, { 6033, 10, -3 }, { -20612, 10, -4 }, { 40765, 10, -4 }, { -34164, 10, -4 }, { 46333, 10, -4 }, { -42153, 10, -4 }, { 3531, 10, -3 }, { -53996, 10, -4 }, { -52819, 10, -4 }, { -38983, 10, -4 }, { -65641, 10, -4 }, { -62744, 10, -4 }, { -75653, 10, -4 }, { -74205, 10, -4 }, { 63864, 10, -4 }, { 20691, 10, -4 }, { 78919, 10, -4 }, { 76397, 10, -4 }, { 51886, 10, -4 }, { 54299, 10, -4 }, { 10252, 10, -4 }, { 22266, 10, -4 }, { 574, 10, -3 }, { -293, 10, -4 }, { -87, 10, -4 }, { 576, 10, -3 }, { -395, 10, -3 }, { -16118, 10, -4 }, { -1888, 10, -3 }, { -20922, 10, -4 }, { 40198, 10, -4 }, { 56807, 10, -4 }, { -37129, 10, -4 }, { 35308, 10, -4 }, { -43658, 10, -4 }, { -28205, 10, -4 }, { -42609, 10, -4 }, { -66942, 10, -4 }, { -61626, 10, -4 }, { -84658, 10, -4 }, { -82107, 10, -4 } }, y { { 5035, 10, -4 }, { -7706, 10, -4 }, { 14317, 10, -4 }, { 543, 10, -4 }, { 26886, 10, -4 }, { -9754, 10, -4 }, { -16883, 10, -4 }, { 3818, 10, -4 }, { -24841, 10, -4 }, { -27743, 10, -4 }, { -3809, 10, -4 }, { 9732, 10, -4 }, { -14081, 10, -4 }, { -1025, 10, -4 }, { -2597, 10, -4 }, { -17557, 10, -4 }, { 12555, 10, -4 }, { -11044, 10, -4 }, { 24827, 10, -4 }, { -5587, 10, -4 }, { 33258, 10, -4 }, { -787, 10, -4 }, { -3524, 10, -4 }, { -4855, 10, -4 }, { 5643, 10, -4 }, { -139, 10, -4 }, { 9086, 10, -4 }, { 6231, 10, -4 }, { -18894, 10, -4 }, { -3088, 10, -4 }, { -32026, 10, -4 }, { -20137, 10, -4 }, { -25053, 10, -4 }, { -36867, 10, -4 }, { 3257, 10, -4 }, { -8898, 10, -4 }, { 14321, 10, -4 }, { 17696, 10, -4 }, { -18778, 10, -4 }, { -21983, 10, -4 }, { -8271, 10, -4 }, { 3956, 10, -4 }, { -24063, 10, -4 }, { -24225, 10, -4 }, { -72, 10, -2 }, { 27449, 10, -4 }, { -12895, 10, -4 }, { 43782, 10, -4 }, { 3872, 10, -4 }, { -4061, 10, -4 }, { -1382, 10, -3 }, { 7937, 10, -4 }, { -2358, 10, -4 }, { 14044, 10, -4 }, { 8995, 10, -4 } }, z { { -3237, 10, -4 }, { 3591, 10, -4 }, { 405, 10, -4 }, { -3483, 10, -4 }, { 3462, 10, -4 }, { -10769, 10, -4 }, { -8124, 10, -4 }, { -166, 10, -3 }, { 75, 10, -3 }, { 584, 10, -4 }, { 11281, 10, -4 }, { -7583, 10, -4 }, { 8997, 10, -4 }, { -9196, 10, -4 }, { -4695, 10, -4 }, { 1993, 10, -4 }, { -481, 10, -4 }, { 1202, 10, -4 }, { 2178, 10, -4 }, { 10984, 10, -4 }, { 4533, 10, -4 }, { 4725, 10, -4 }, { -8919, 10, -4 }, { 25401, 10, -4 }, { 9371, 10, -4 }, { -18185, 10, -4 }, { 217, 10, -4 }, { -13344, 10, -4 }, { -18768, 10, -4 }, { -909, 10, -3 }, { -3946, 10, -4 }, { 9611, 10, -4 }, { 939, 10, -3 }, { -4239, 10, -4 }, { 1912, 10, -3 }, { 14984, 10, -4 }, { -17321, 10, -4 }, { -1126, 10, -4 }, { 1865, 10, -3 }, { 2274, 10, -4 }, { -16805, 10, -4 }, { -13018, 10, -4 }, { -6683, 10, -4 }, { 10722, 10, -4 }, { -4998, 10, -4 }, { 2419, 10, -4 }, { -19696, 10, -4 }, { 6985, 10, -4 }, { 30072, 10, -4 }, { 27136, 10, -4 }, { 30534, 10, -4 }, { 19909, 10, -4 }, { -28745, 10, -4 }, { 3743, 10, -4 }, { -20279, 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 "017A4FCD00000001" }, { 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 { 480669, 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 { 50838, 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 14345789436506747741", "10319926 262 16732986461926220315", "10554248 39 18341048605247847572", "10763959 59 18187927317291870996", "11089746 13 18343582966976062085", "11211813 89 18261116262430724710", "11374522 175 18195809565923201919", "11719270 70 16630529522710781622", "13533116 47 18343584062535581680", "13914758 101 18131072602212164257", "14117953 113 18201445736469683710", "14347424 109 18272928332927740208", "15064981 113 16988573376968409725", "15183329 4 17988649605233189372", "15328829 1 17417805119606989079", "15461852 350 16008745845519471627", "15475509 8 17312824857741095974", "1577012 14 17775011223344512617", "18335252 114 18411410709469160645", "20567600 234 11023818479744046202", "20832881 197 18408608059089085682", "21033648 29 17749667514319965488", "21223535 225 18266467512329805769", "21279426 13 18261393372839603722", "221357 26 18335417946647152084", "23559900 14 18339077193673084600", "23569943 247 18262512581193681298", "249057 25 17489596666190467345", "2838139 119 18343867719366468393", "3014965 18 18411136935574423022", "3103668 31 18116429233218739692", "3633792 109 18271805679810301843", "4073 2 18190463955605869650", "4144715 1 17824552000334935209", "4340502 62 8790885186074285064", "439807 62 17822010857919320386", "5085150 59 15770052839541711007", "5758199 1 11097865090089631262", "58902169 19 18131344215743653271", "59682541 35 10591751095683392494", "59755656 215 17894907404006651775", "6299153 45 18201447925968619729", "6371009 1 17561087998802265505", "6698420 124 18408893928080987387" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54545, 10, -2 }, { 2295, 10, -2 }, { 262, 10, -2 }, { 138, 10, -2 }, { 371, 10, -2 }, { 109, 10, -2 }, { -32, 10, -2 }, { -321, 10, -2 }, { 464, 10, -2 }, { -663, 10, -2 }, { -34, 10, -2 }, { 257, 10, -2 }, { -19, 10, -2 }, { 84, 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 { 1177347, 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 { 2998, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 123, 170, 136, 144, 50, 85, 116, 130, 169, 112, 128, 81, 99, 105, 93, 37, 154, 65, 60, 114, 148, 23, 122, 94, 73, 121, 15, 146, 47, 119, 98, 21, 137, 71, 63, 152, 160, 100, 55, 131, 88, 68, 167, 42, 156, 145, 33, 140, 171, 149, 38, 141, 153, 76, 166, 110, 147, 79, 124, 56, 31, 165, 107, 49, 111, 125, 101, 127, 29, 46, 134, 89, 77, 14, 109, 168, 41, 66, 139, 52, 51, 129, 95, 13, 54, 150, 92, 53, 18, 106, 120, 159, 74, 24, 87, 103, 26, 133, 40, 138, 8, 117, 83, 161, 34, 157, 113, 164, 90, 45, 25, 132, 64, 62, 7, 163, 28, 78, 104, 12, 72, 118, 6, 59, 142, 97, 19, 58, 57, 151, 86, 70, 36, 91, 67, 11, 75, 20, 126, 61, 96, 9, 135, 32, 30, 162, 69, 48, 17, 2, 16, 155, 84, 82, 108, 102, 3, 115, 35, 22, 80, 158, 4, 43, 44, 39, 27, 143, 10, 5 } } } } }, 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 -0.2", "13 0.27", "14 0.27", "15 0.63", "16 0.45", "17 -0.09", "18 -0.33", "19 -0.15", "2 -0.81", "20 -0.18", "21 0.14", "23 -0.15", "24 0.18", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.1", "3 0.31", "31 0.1", "32 0.1", "33 0.1", "34 0.1", "4 -0.49", "45 0.37", "46 0.15", "47 0.27", "48 0.15", "5 -0.71", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 0.03", "7 -0.1", "8 0.26", "9 -0.2" } }, { 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 { 78, 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 cation", "1 4 donor", "1 5 acceptor", "1 6 cation", "1 6 donor", "5 3 5 17 19 21 rings", "5 6 18 20 22 23 rings", "6 2 8 11 12 13 14 rings", "6 22 23 25 26 27 28 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 4 } } }