PC-Compounds ::= { { id { id cid 66879034 }, 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 }, element { s, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 5, 12, 6, 7, 12, 8, 9, 29, 12, 15, 15, 10, 11, 23, 8, 24, 25, 26, 27, 13, 14, 28, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 16, 17, 42, 43, 18, 19, 20, 44, 21, 45, 22, 46, 22, 47, 48 }, order { single, single, single, single, single, single, single, single, double, 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, double, 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 }, conformers { { x { { -5747, 10, -4 }, { -13988, 10, -4 }, { -48759, 10, -4 }, { 712, 10, -3 }, { 8926, 10, -4 }, { -12283, 10, -4 }, { -25948, 10, -4 }, { -36652, 10, -4 }, { -59103, 10, -4 }, { -11207, 10, -4 }, { 109, 10, -4 }, { -4085, 10, -4 }, { -65957, 10, -4 }, { -69181, 10, -4 }, { 13989, 10, -4 }, { 27053, 10, -4 }, { 38657, 10, -4 }, { 40691, 10, -4 }, { 4725, 10, -3 }, { 51321, 10, -4 }, { 57878, 10, -4 }, { 59915, 10, -4 }, { -20979, 10, -4 }, { -29689, 10, -4 }, { -2409, 10, -3 }, { -32968, 10, -4 }, { -38659, 10, -4 }, { -54734, 10, -4 }, { -46519, 10, -4 }, { -11635, 10, -4 }, { -19509, 10, -4 }, { -1878, 10, -4 }, { 514, 10, -4 }, { -165, 10, -4 }, { 9508, 10, -4 }, { -70143, 10, -4 }, { -5912, 10, -3 }, { -74208, 10, -4 }, { -7407, 10, -3 }, { -64343, 10, -4 }, { -76991, 10, -4 }, { 26483, 10, -4 }, { 29385, 10, -4 }, { 34073, 10, -4 }, { 45761, 10, -4 }, { 52905, 10, -4 }, { 64567, 10, -4 }, { 6819, 10, -3 } }, y { { 17558, 10, -4 }, { -8355, 10, -4 }, { 3886, 10, -4 }, { -1701, 10, -4 }, { 21622, 10, -4 }, { -22495, 10, -4 }, { -433, 10, -3 }, { -28, 10, -3 }, { 7772, 10, -4 }, { -24216, 10, -4 }, { -27944, 10, -4 }, { 932, 10, -4 }, { -4614, 10, -4 }, { 16944, 10, -4 }, { 10239, 10, -4 }, { 10319, 10, -4 }, { 5336, 10, -4 }, { -8358, 10, -4 }, { 14471, 10, -4 }, { -12919, 10, -4 }, { 9913, 10, -4 }, { -3783, 10, -4 }, { -28236, 10, -4 }, { -12707, 10, -4 }, { 3604, 10, -4 }, { 7838, 10, -4 }, { -8837, 10, -4 }, { 13541, 10, -4 }, { 11783, 10, -4 }, { -34861, 10, -4 }, { -19244, 10, -4 }, { -20356, 10, -4 }, { -38842, 10, -4 }, { -25716, 10, -4 }, { -24048, 10, -4 }, { -10889, 10, -4 }, { -10763, 10, -4 }, { -1721, 10, -4 }, { 11949, 10, -4 }, { 26023, 10, -4 }, { 20051, 10, -4 }, { 4078, 10, -4 }, { 20388, 10, -4 }, { -15576, 10, -4 }, { 25166, 10, -4 }, { -23582, 10, -4 }, { 17026, 10, -4 }, { -7332, 10, -4 } }, z { { -4319, 10, -4 }, { -3897, 10, -4 }, { -7756, 10, -4 }, { 5957, 10, -4 }, { 2625, 10, -4 }, { -506, 10, -4 }, { -10905, 10, -4 }, { -853, 10, -4 }, { 182, 10, -3 }, { 1462, 10, -3 }, { -7536, 10, -4 }, { -401, 10, -4 }, { 7521, 10, -4 }, { -5035, 10, -4 }, { 7365, 10, -4 }, { 14168, 10, -4 }, { 5653, 10, -4 }, { 3958, 10, -4 }, { -45, 10, -3 }, { -3839, 10, -4 }, { -8248, 10, -4 }, { -9942, 10, -4 }, { -3937, 10, -4 }, { -16952, 10, -4 }, { -18243, 10, -4 }, { 5529, 10, -4 }, { 5689, 10, -4 }, { 10076, 10, -4 }, { -13813, 10, -4 }, { 17191, 10, -4 }, { 19751, 10, -4 }, { 18816, 10, -4 }, { -6442, 10, -4 }, { -18261, 10, -4 }, { -3536, 10, -4 }, { -43, 10, -3 }, { 13452, 10, -4 }, { 14127, 10, -4 }, { -13477, 10, -4 }, { -8809, 10, -4 }, { 199, 10, -3 }, { 23189, 10, -4 }, { 17886, 10, -4 }, { 8671, 10, -4 }, { 774, 10, -4 }, { -5158, 10, -4 }, { -13005, 10, -4 }, { -16015, 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 "03FC7E3A00000001" }, { 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 { 391314, 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 { 40821, 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 { "10674148 151 18272089362547759704", "107951 10 17967816071943516450", "11036077 3 18410012139616872919", "11578080 2 17343489292062827584", "11724838 91 11025805310145269712", "11796584 16 15410889695284740542", "12011746 2 18413673495587486864", "12166972 35 17988360477173871049", "12403260 363 10447662309151202474", "12788726 201 18130509643590038440", "13533116 47 17489871514438613594", "13544592 145 18201995560469440328", "13914758 101 14764361404960529547", "14617045 38 18410578388105086766", "14790565 3 18410576137094161905", "14848160 23 11384115245488384501", "14955137 171 18334581278270064877", "15099037 51 18341609338918736454", "15183329 4 17418094304223646573", "15188451 53 12679468560615948052", "15420108 30 16840533881394807345", "15475509 8 18341338811819399452", "15531645 54 18202563981863173377", "15849732 13 18260269663682801309", "17349148 13 13398357926966619800", "17834072 8 18060419118444892077", "19141452 34 18131062779326643862", "192875 21 13326577405632561178", "19489759 90 13973971999714130875", "20681677 155 18261107534503181056", "20832881 197 17846494829262465200", "20871999 31 18115304626296797962", "21285901 2 18271812263810518492", "21307412 95 17917165952439921158", "21521239 73 17774141509852677255", "22079108 93 13695588866854341268", "2215653 11 17989487424603840452", "22224240 67 17749390365351060003", "23402539 116 10375872970085754609", "23559900 14 17702936067153617800", "3004659 81 18410011019041722494", "3009799 131 11240001148793053787", "347723 3 15985107418604384539", "34797466 226 15574722360925585094", "38695281 34 17846494808168002391", "4325135 7 12757147987154598432", "4340502 62 15864068749948156776", "58260988 393 15213575650785376717", "59682541 35 10737297856683589788", "59755656 215 18272087150386414053", "59755656 520 18412258459316156359", "6138700 20 18342177717832483558", "621550 34 12468622916306762888", "6328613 192 18410015459226016901", "9996256 80 18271523200001440535" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43668, 10, -2 }, { 1611, 10, -2 }, { 242, 10, -2 }, { 111, 10, -2 }, { 1098, 10, -2 }, { 117, 10, -2 }, { 15, 10, -2 }, { -512, 10, -2 }, { -252, 10, -2 }, { 3, 10, -1 }, { 5, 10, -2 }, { -23, 10, -2 }, { 17, 10, -2 }, { 77, 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 { 876701, 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 { 2594, 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, 104, 68, 174, 22, 199, 130, 172, 12, 32, 173, 44, 109, 126, 129, 139, 191, 160, 72, 108, 106, 102, 79, 31, 158, 112, 85, 157, 135, 57, 119, 216, 145, 6, 65, 193, 71, 10, 23, 99, 24, 148, 48, 156, 192, 70, 80, 51, 101, 151, 188, 86, 84, 98, 138, 127, 124, 175, 186, 43, 169, 179, 34, 222, 35, 162, 83, 147, 95, 40, 115, 11, 168, 105, 209, 211, 181, 81, 206, 27, 177, 30, 88, 142, 46, 144, 52, 217, 63, 29, 200, 73, 16, 185, 56, 196, 210, 67, 91, 178, 74, 25, 201, 146, 182, 183, 26, 97, 123, 189, 111, 18, 47, 107, 166, 214, 121, 36, 202, 114, 120, 28, 118, 90, 203, 208, 161, 89, 194, 93, 4, 132, 220, 190, 213, 223, 50, 42, 58, 45, 64, 170, 164, 37, 103, 125, 221, 77, 171, 122, 128, 215, 198, 49, 8, 62, 100, 131, 219, 153, 187, 76, 60, 150, 7, 195, 14, 197, 204, 92, 55, 41, 143, 38, 155, 66, 82, 205, 113, 17, 134, 140, 87, 117, 133, 154, 9, 13, 136, 59, 207, 33, 180, 218, 96, 141, 75, 212, 20, 165, 19, 176, 167, 184, 152, 61, 78, 53, 149, 159, 39, 69, 94, 2, 5, 110, 15, 163, 54, 3, 137, 116, 21 } } } } }, 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 { "24", "1 0.18", "12 0.46", "15 0.34", "16 0.32", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.82", "20 -0.15", "21 -0.15", "22 -0.15", "29 0.36", "3 -0.9", "4 -0.57", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.51", "6 0.37", "7 0.37", "8 0.27", "9 0.27" } }, { 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 { 8, 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 3 cation", "1 3 donor", "3 2 4 12 cation", "3 4 5 15 cation", "3 6 10 11 hydrophobe", "3 9 13 14 hydrophobe", "5 1 4 5 12 15 rings", "6 17 18 19 20 21 22 rings" } } }, count { heavy-atom 22, 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 } } }