PC-Compounds ::= { { id { id cid 45258582 }, 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, 58, 59, 60, 61 }, element { o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 14, 15, 8, 11, 14, 8, 13, 38, 15, 18, 48, 28, 29, 57, 8, 9, 10, 12, 34, 11, 35, 36, 16, 17, 19, 15, 37, 13, 20, 21, 18, 39, 40, 41, 42, 43, 44, 22, 45, 25, 46, 23, 47, 24, 49, 26, 50, 51, 24, 52, 53, 54, 55, 27, 28, 29, 30, 56, 31, 32, 58, 33, 59, 33, 60, 61 }, order { double, 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, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 12, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 3, top 4, bottom 7, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 9, bottom 15, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 5, top 22, bottom 14, below 45, parity counterclockwise, type tetrahedral } }, 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, 58, 59, 60, 61 }, conformers { { x { { 4261, 10, -4 }, { -993, 10, -4 }, { -6953, 10, -4 }, { -24308, 10, -4 }, { 1223, 10, -3 }, { 54538, 10, -4 }, { -29305, 10, -4 }, { -20732, 10, -4 }, { -19616, 10, -4 }, { -41481, 10, -4 }, { -5604, 10, -4 }, { -33578, 10, -4 }, { -30385, 10, -4 }, { 4152, 10, -4 }, { 1544, 10, -4 }, { -48791, 10, -4 }, { -36836, 10, -4 }, { 16626, 10, -4 }, { -50206, 10, -4 }, { -40003, 10, -4 }, { -33915, 10, -4 }, { 27347, 10, -4 }, { -43336, 10, -4 }, { -40349, 10, -4 }, { -6294, 10, -3 }, { 3952, 10, -3 }, { 49662, 10, -4 }, { 42798, 10, -4 }, { 58961, 10, -4 }, { 5183, 10, -3 }, { 70365, 10, -4 }, { 63193, 10, -4 }, { 72305, 10, -4 }, { -21354, 10, -4 }, { -19851, 10, -4 }, { -21598, 10, -4 }, { 926, 10, -4 }, { -19116, 10, -4 }, { -42798, 10, -4 }, { -52436, 10, -4 }, { -57679, 10, -4 }, { -28251, 10, -4 }, { -34484, 10, -4 }, { -44927, 10, -4 }, { 20363, 10, -4 }, { -45576, 10, -4 }, { -42166, 10, -4 }, { 18026, 10, -4 }, { -31709, 10, -4 }, { 2337, 10, -3 }, { 30359, 10, -4 }, { -48289, 10, -4 }, { -43098, 10, -4 }, { -67988, 10, -4 }, { -68599, 10, -4 }, { 37843, 10, -4 }, { 59279, 10, -4 }, { 4483, 10, -3 }, { 77464, 10, -4 }, { 64917, 10, -4 }, { 81064, 10, -4 } }, y { { 614, 10, -3 }, { -8072, 10, -4 }, { 7218, 10, -4 }, { -3832, 10, -4 }, { -6389, 10, -4 }, { -19409, 10, -4 }, { 8138, 10, -4 }, { 8204, 10, -4 }, { 12323, 10, -4 }, { 17328, 10, -4 }, { 9511, 10, -4 }, { -6324, 10, -4 }, { -12578, 10, -4 }, { 5092, 10, -4 }, { -2758, 10, -4 }, { 14618, 10, -4 }, { 32043, 10, -4 }, { 2031, 10, -4 }, { 15168, 10, -4 }, { -13194, 10, -4 }, { -25759, 10, -4 }, { -4927, 10, -4 }, { -26574, 10, -4 }, { -32802, 10, -4 }, { 11054, 10, -4 }, { -8183, 10, -4 }, { 921, 10, -4 }, { -20599, 10, -4 }, { -6375, 10, -4 }, { 14711, 10, -4 }, { -548, 10, -4 }, { 20676, 10, -4 }, { 13145, 10, -4 }, { 17125, 10, -4 }, { 22951, 10, -4 }, { 7108, 10, -4 }, { 1817, 10, -3 }, { -713, 10, -3 }, { 17047, 10, -4 }, { 4344, 10, -4 }, { 21027, 10, -4 }, { 33911, 10, -4 }, { 35891, 10, -4 }, { 38519, 10, -4 }, { 11457, 10, -4 }, { 17423, 10, -4 }, { -8656, 10, -4 }, { -14132, 10, -4 }, { -30606, 10, -4 }, { -14179, 10, -4 }, { 1397, 10, -4 }, { -32233, 10, -4 }, { -43203, 10, -4 }, { 10036, 10, -4 }, { 8591, 10, -4 }, { -30176, 10, -4 }, { -26994, 10, -4 }, { 20725, 10, -4 }, { -6402, 10, -4 }, { 31309, 10, -4 }, { 17983, 10, -4 } }, z { { -269, 10, -2 }, { 23732, 10, -4 }, { -6594, 10, -4 }, { -18724, 10, -4 }, { 479, 10, -3 }, { 5546, 10, -4 }, { 1764, 10, -4 }, { -11278, 10, -4 }, { 12955, 10, -4 }, { 824, 10, -4 }, { 7683, 10, -4 }, { 236, 10, -3 }, { -9738, 10, -4 }, { -14667, 10, -4 }, { 12972, 10, -4 }, { -12501, 10, -4 }, { 837, 10, -4 }, { -6365, 10, -4 }, { 13138, 10, -4 }, { 12535, 10, -4 }, { -12039, 10, -4 }, { -14591, 10, -4 }, { 10383, 10, -4 }, { -1832, 10, -4 }, { 13579, 10, -4 }, { -6335, 10, -4 }, { -2242, 10, -4 }, { -1396, 10, -4 }, { 5196, 10, -4 }, { -4157, 10, -4 }, { 10836, 10, -4 }, { 1427, 10, -4 }, { 8805, 10, -4 }, { -17563, 10, -4 }, { 15393, 10, -4 }, { 22384, 10, -4 }, { 9353, 10, -4 }, { -26736, 10, -4 }, { -21327, 10, -4 }, { -13489, 10, -4 }, { -1327, 10, -3 }, { -5678, 10, -4 }, { 10823, 10, -4 }, { -2805, 10, -4 }, { -2185, 10, -4 }, { 22745, 10, -4 }, { 22134, 10, -4 }, { 7867, 10, -4 }, { -21493, 10, -4 }, { -18979, 10, -4 }, { -23039, 10, -4 }, { 18226, 10, -4 }, { -3365, 10, -4 }, { 2313, 10, -3 }, { 4679, 10, -4 }, { -2183, 10, -4 }, { 1025, 10, -3 }, { -9886, 10, -4 }, { 16582, 10, -4 }, { -18, 10, -4 }, { 13053, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.04.19" }, value sval "02B2975600000001" }, { 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 { 1304688, 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 { 76935, 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 18272375273645561488", "10076449 9 17417806297250311103", "10290309 65 17489602155327892886", "10675989 125 17264136056260244041", "10906281 52 16773528663666769873", "12166972 35 10737295644665155886", "12596602 18 18343300384261513370", "12616971 3 16877951537708738814", "13583140 156 17989200452021498344", "13782708 43 17386272200940097242", "13911987 19 16056875819187585724", "14659021 117 18264764548843198931", "14844126 61 18412544353629786403", "14856354 85 18342176721336527367", "15131766 46 14637728555220185255", "16992779 147 16543572150232337457", "17349148 13 16081091463683561958", "17980427 23 18187372077020640860", "19377110 9 18340490070989927654", "20511986 3 18187636977449549723", "23559900 14 18272641368212666248", "312425 54 18260547788811666290", "32027 91 17984151353194472758", "34797466 226 17989213616349695820", "3633792 109 18189884337200819253", "397830 11 18343025523181062402", "4073 2 18407761448052488866", "4144715 1 18270128915861440928", "5104073 3 18410291402643143978", "5364581 5 18269833271582360472", "563151 248 18187942655268697963", "57816373 69 17908136582622721502", "77296 10 18412266138411453328" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64746, 10, -2 }, { 1715, 10, -2 }, { 281, 10, -2 }, { 173, 10, -2 }, { 2539, 10, -2 }, { 89, 10, -2 }, { 28, 10, -2 }, { -294, 10, -2 }, { -494, 10, -2 }, { -338, 10, -2 }, { -14, 10, -2 }, { -9, 10, -1 }, { 5, 10, -2 }, { -2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1456153, 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 { 3412, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.04.19" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 25, 28, 53, 42, 34, 39, 29, 6, 2, 40, 37, 43, 54, 30, 9, 21, 47, 46, 24, 31, 49, 55, 44, 36, 22, 32, 13, 51, 15, 27, 52, 41, 48, 20, 8, 35, 10, 16, 19, 12, 45, 14, 26, 23, 3, 33, 50, 7, 4, 17, 5, 18, 11, 38, 56 } } } } }, 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 { "44", "1 -0.57", "10 0.14", "11 0.36", "12 -0.14", "13 0.1", "14 0.57", "15 0.57", "18 0.36", "19 -0.29", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.18", "23 -0.15", "24 -0.15", "25 -0.3", "26 -0.18", "28 -0.3", "29 -0.15", "3 -0.66", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "38 0.4", "4 -0.87", "46 0.15", "47 0.15", "48 0.37", "49 0.15", "5 -0.73", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.27", "58 0.15", "59 0.15", "6 0.03", "60 0.15", "61 0.15", "7 0.14", "8 0.67" } }, { 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 { 48, 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 { "15", "1 1 acceptor", "1 2 acceptor", "1 25 hydrophobe", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 cation", "1 6 donor", "3 10 16 17 hydrophobe", "5 3 7 8 9 11 rings", "5 4 7 8 12 13 rings", "5 6 26 27 28 29 rings", "6 12 13 20 21 23 24 rings", "6 27 29 30 31 32 33 rings", "6 3 5 11 14 15 18 rings" } } }, count { heavy-atom 33, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }