PC-Compounds ::= { { id { id cid 67057521 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 8, 5, 8, 26, 14, 24, 23, 42, 43, 6, 7, 25, 9, 11, 10, 12, 13, 15, 27, 16, 28, 17, 29, 18, 30, 14, 31, 32, 21, 19, 33, 20, 34, 19, 35, 20, 36, 37, 38, 22, 39, 23, 40, 24, 41 }, order { double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 11884, 10, -4 }, { -4082, 10, -4 }, { 39264, 10, -4 }, { 72363, 10, -4 }, { -15746, 10, -4 }, { -27251, 10, -4 }, { -19754, 10, -4 }, { 8798, 10, -4 }, { -28437, 10, -4 }, { -25899, 10, -4 }, { -36569, 10, -4 }, { -17356, 10, -4 }, { 18937, 10, -4 }, { 332, 10, -2 }, { -38941, 10, -4 }, { -29646, 10, -4 }, { -47073, 10, -4 }, { -21102, 10, -4 }, { -48259, 10, -4 }, { -27247, 10, -4 }, { 39307, 10, -4 }, { 52484, 10, -4 }, { 59058, 10, -4 }, { 52069, 10, -4 }, { -12603, 10, -4 }, { -5595, 10, -4 }, { -21234, 10, -4 }, { -27843, 10, -4 }, { -35887, 10, -4 }, { -12705, 10, -4 }, { 17472, 10, -4 }, { 16914, 10, -4 }, { -3986, 10, -3 }, { -34436, 10, -4 }, { -54306, 10, -4 }, { -19263, 10, -4 }, { -56431, 10, -4 }, { -30172, 10, -4 }, { 34085, 10, -4 }, { 57519, 10, -4 }, { 56655, 10, -4 }, { 77326, 10, -4 }, { 77011, 10, -4 } }, y { { -1541, 10, -4 }, { 5063, 10, -4 }, { 15284, 10, -4 }, { -126, 10, -4 }, { 1564, 10, -4 }, { 11325, 10, -4 }, { -12738, 10, -4 }, { 3147, 10, -4 }, { 22802, 10, -4 }, { -19297, 10, -4 }, { 8755, 10, -4 }, { -19557, 10, -4 }, { 7573, 10, -4 }, { 5232, 10, -4 }, { 31709, 10, -4 }, { -32674, 10, -4 }, { 17661, 10, -4 }, { -32933, 10, -4 }, { 29138, 10, -4 }, { -39492, 10, -4 }, { -6812, 10, -4 }, { -866, 10, -3 }, { 1451, 10, -4 }, { 13125, 10, -4 }, { 2893, 10, -4 }, { 8723, 10, -4 }, { 24936, 10, -4 }, { -14105, 10, -4 }, { 44, 10, -4 }, { -14707, 10, -4 }, { 18289, 10, -4 }, { 2391, 10, -4 }, { 40649, 10, -4 }, { -37779, 10, -4 }, { 15687, 10, -4 }, { -38236, 10, -4 }, { 36078, 10, -4 }, { -49905, 10, -4 }, { -14647, 10, -4 }, { -18013, 10, -4 }, { 2138, 10, -3 }, { -8711, 10, -4 }, { 7318, 10, -4 } }, z { { 11352, 10, -4 }, { -4126, 10, -4 }, { 977, 10, -4 }, { 6332, 10, -4 }, { 3923, 10, -4 }, { 1495, 10, -4 }, { 2576, 10, -4 }, { 426, 10, -4 }, { 9334, 10, -4 }, { 13243, 10, -4 }, { -8561, 10, -4 }, { -9353, 10, -4 }, { -9948, 10, -4 }, { -573, 10, -3 }, { 7118, 10, -4 }, { 11982, 10, -4 }, { -10778, 10, -4 }, { -10616, 10, -4 }, { -2939, 10, -4 }, { 52, 10, -4 }, { -8832, 10, -4 }, { -4793, 10, -4 }, { 2127, 10, -4 }, { 4739, 10, -4 }, { 1438, 10, -3 }, { -13488, 10, -4 }, { 17186, 10, -4 }, { 22592, 10, -4 }, { -14992, 10, -4 }, { -1789, 10, -3 }, { -11807, 10, -4 }, { -19403, 10, -4 }, { 13215, 10, -4 }, { 20285, 10, -4 }, { -18636, 10, -4 }, { -19914, 10, -4 }, { -4673, 10, -4 }, { -934, 10, -4 }, { -14218, 10, -4 }, { -7087, 10, -4 }, { 10101, 10, -4 }, { 4349, 10, -4 }, { 11359, 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 "03FF377100000001" }, { 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 { 727911, 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 { 40596, 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 { "10254770 206 17760077420621275530", "10291535 26 18202284697341194945", "10319688 77 17481972846032598159", "105312 117 18334857161046057469", "11135926 11 15502371228497474936", "11405975 8 18409449198290244632", "11545043 162 18342737464288480320", "11796584 16 18411700964108285802", "11809386 21 18188204407376147322", "12107183 9 18192144902926723794", "12293681 160 17844521116039913337", "12616971 3 16732707151681702348", "12643181 29 18266467516878058878", "12788726 201 17973742546758795887", "13583140 156 17775000232797177248", "14251751 93 18408609183759022642", "14844126 61 18339641260429259843", "15042514 8 18264779929605986011", "15131766 46 14853892562146116599", "15439362 3 17978227158662408559", "16994733 274 16199311967783572865", "17093844 174 18411414030090686784", "17349148 13 13254790240105427124", "17844677 252 18338240491695706084", "17913733 40 18052281526400023553", "19141452 34 18334013869982049212", "20554085 129 18055895625088507665", "21033648 29 18263630784455942364", "21065198 57 18412266151343931948", "21424621 283 18128261077860736489", "22182313 1 18057068880888076575", "23081809 10 17749108933545607212", "23522609 53 17823158799677571436", "23559900 14 18272090475055058772", "23598288 3 18263936586432307551", "255183 313 18270139975945463235", "268830 7 16515695489298251604", "32027 91 17913788137024717174", "3759504 43 18410013196141625277", "4015057 19 17703497865765971600", "4073 2 18411136948997414458", "4214541 1 18410012152317009132", "4403749 210 18129930304800725802", "44062 13 18410015455167945766", "4409770 3 18409445930147381311", "497634 4 15864648287149924235", "5080951 261 18117249598020627470", "5104073 3 18336540608349360968", "5364581 5 18127117796616840592", "559249 180 18334009471751031850", "58260988 114 16733561510470354923", "5924683 9 18339643455067630126", "59755656 520 18336259055625265389", "7164475 11 18119819250582802789", "9981440 41 18131632253493870879" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4731, 10, -1 }, { 136, 10, -1 }, { 413, 10, -2 }, { 116, 10, -2 }, { 2531, 10, -2 }, { 294, 10, -2 }, { -3, 10, -2 }, { -614, 10, -2 }, { -44, 10, -2 }, { -858, 10, -2 }, { -38, 10, -2 }, { -59, 10, -2 }, { 28, 10, -2 }, { 68, 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 { 1021997, 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 { 2564, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 46, 55, 16, 14, 28, 75, 62, 37, 5, 76, 24, 44, 49, 79, 41, 43, 78, 61, 38, 80, 56, 26, 39, 30, 20, 40, 84, 15, 71, 34, 36, 83, 53, 52, 81, 59, 18, 7, 63, 25, 17, 23, 29, 50, 19, 58, 64, 48, 3, 51, 70, 35, 27, 21, 2, 74, 4, 86, 6, 8, 31, 45, 57, 85, 72, 66, 42, 32, 73, 77, 33, 82, 67, 60, 65, 69, 13, 68, 12, 9, 47, 22, 54, 11, 10 } } } } }, 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 { "40", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.2", "14 0.17", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.73", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.1", "24 0.16", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.9", "40 0.15", "41 0.15", "42 0.4", "43 0.4", "5 0.59", "6 -0.14", "7 -0.14", "8 0.57", "9 -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 { 6, 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 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 3 14 21 22 23 24 rings", "6 6 9 11 15 17 19 rings", "6 7 10 12 16 18 20 rings" } } }, count { heavy-atom 24, 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 10 } } }