PC-Compounds ::= { { id { id cid 70178135 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 13, 46, 9, 5, 7, 9, 6, 10, 11, 6, 26, 27, 28, 29, 8, 14, 13, 16, 12, 17, 30, 31, 18, 32, 33, 13, 15, 19, 34, 21, 22, 20, 35, 36, 37, 38, 39, 40, 41, 20, 42, 43, 23, 44, 24, 45, 25, 47, 25, 48, 49 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, 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, 49 }, conformers { { x { { 29383, 10, -4 }, { 5583, 10, -4 }, { -6557, 10, -4 }, { -40355, 10, -4 }, { -18963, 10, -4 }, { -27938, 10, -4 }, { -6809, 10, -4 }, { 5073, 10, -4 }, { 5088, 10, -4 }, { -50752, 10, -4 }, { -3822, 10, -3 }, { 17681, 10, -4 }, { 17598, 10, -4 }, { -18767, 10, -4 }, { 30347, 10, -4 }, { 4555, 10, -4 }, { -5314, 10, -3 }, { -50939, 10, -4 }, { -19033, 10, -4 }, { -7386, 10, -4 }, { 34494, 10, -4 }, { 38168, 10, -4 }, { 46465, 10, -4 }, { 50137, 10, -4 }, { 54287, 10, -4 }, { -23959, 10, -4 }, { -16318, 10, -4 }, { -22658, 10, -4 }, { -29503, 10, -4 }, { -60326, 10, -4 }, { -48329, 10, -4 }, { -30688, 10, -4 }, { -34624, 10, -4 }, { -28199, 10, -4 }, { 13384, 10, -4 }, { -62917, 10, -4 }, { -5333, 10, -3 }, { -4584, 10, -3 }, { -48553, 10, -4 }, { -5561, 10, -3 }, { -58272, 10, -4 }, { -28348, 10, -4 }, { -755, 10, -3 }, { 28502, 10, -4 }, { 35064, 10, -4 }, { 28631, 10, -4 }, { 49695, 10, -4 }, { 56227, 10, -4 }, { 63607, 10, -4 } }, y { { -21015, 10, -4 }, { 19018, 10, -4 }, { -77, 10, -3 }, { 14391, 10, -4 }, { 6185, 10, -4 }, { 7696, 10, -4 }, { -14983, 10, -4 }, { -21777, 10, -4 }, { 6738, 10, -4 }, { 11783, 10, -4 }, { 28805, 10, -4 }, { -738, 10, -4 }, { -14103, 10, -4 }, { -2231, 10, -3 }, { 6745, 10, -4 }, { -35663, 10, -4 }, { -3128, 10, -4 }, { 35819, 10, -4 }, { -36091, 10, -4 }, { -42758, 10, -4 }, { 11493, 10, -4 }, { 9069, 10, -4 }, { 18565, 10, -4 }, { 1614, 10, -3 }, { 20888, 10, -4 }, { 968, 10, -4 }, { 15992, 10, -4 }, { 1326, 10, -3 }, { -2178, 10, -4 }, { 15959, 10, -4 }, { 16241, 10, -4 }, { 30833, 10, -4 }, { 33353, 10, -4 }, { -17736, 10, -4 }, { -41306, 10, -4 }, { -4713, 10, -4 }, { -8387, 10, -4 }, { -7901, 10, -4 }, { 46023, 10, -4 }, { 30741, 10, -4 }, { 3674, 10, -3 }, { -41573, 10, -4 }, { -53474, 10, -4 }, { 9766, 10, -4 }, { 5437, 10, -4 }, { -29938, 10, -4 }, { 22263, 10, -4 }, { 17952, 10, -4 }, { 26395, 10, -4 } }, z { { -3099, 10, -4 }, { 4655, 10, -4 }, { 5315, 10, -4 }, { 156, 10, -4 }, { 8701, 10, -4 }, { -3493, 10, -4 }, { 3573, 10, -4 }, { 305, 10, -4 }, { 3649, 10, -4 }, { -982, 10, -3 }, { 1602, 10, -4 }, { 531, 10, -4 }, { -819, 10, -4 }, { 4859, 10, -4 }, { -664, 10, -4 }, { -1971, 10, -4 }, { -11491, 10, -4 }, { 6058, 10, -4 }, { 2765, 10, -4 }, { -713, 10, -4 }, { -13106, 10, -4 }, { 10648, 10, -4 }, { -14237, 10, -4 }, { 952, 10, -3 }, { -2924, 10, -4 }, { 16955, 10, -4 }, { 12778, 10, -4 }, { -11371, 10, -4 }, { -7778, 10, -4 }, { -6543, 10, -4 }, { -1955, 10, -3 }, { 928, 10, -3 }, { -7717, 10, -4 }, { 7659, 10, -4 }, { -4852, 10, -4 }, { -16194, 10, -4 }, { -1882, 10, -4 }, { -18096, 10, -4 }, { 9268, 10, -4 }, { 14566, 10, -4 }, { -2012, 10, -4 }, { 3819, 10, -4 }, { -2464, 10, -4 }, { -22013, 10, -4 }, { 20415, 10, -4 }, { 636, 10, -4 }, { -23924, 10, -4 }, { 18328, 10, -4 }, { -3802, 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 "042ED55700000003" }, { 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 { 750525, 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 { 30469, 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 { "10411042 1 16969426215152251499", "105312 117 18409453608752165956", "10937287 8 18410856521312267991", "1100329 8 18338232640416829226", "11135609 187 18336537253953846917", "12107183 9 18261659408374282338", "12236239 1 17679857391865752080", "12293681 160 17917996035909931184", "12730499 353 18265628576341095201", "12788726 201 18045212997282358475", "13052359 8 18337389473305076642", "13140716 1 18337393742808797114", "138480 1 17545883724411883923", "14767858 380 18268132306188469447", "14790565 3 18411140190943953121", "15439362 3 18267308634276515028", "16087824 20 18339080527924298131", "16752209 62 18194676201589272426", "167882 2 18264773168636437002", "173720 79 18187909716499697418", "19427546 62 18192436277697270561", "19784866 34 18340487764276420305", "21033648 144 17968095279408869293", "21796203 349 17259661065431008563", "22149856 69 18192457216180466609", "22182313 1 18267890387148897846", "22393880 68 18200596878351982493", "22907989 373 18048037668444322679", "22950370 63 9439399155216480664", "23559900 14 18200610184983578716", "23569917 315 18410290302810626650", "23929065 36 17982992734046414050", "2748010 2 18339663186305942434", "3178227 256 18049460144322482658", "335352 9 18410293567723490022", "350125 39 18193283111829852969", "394222 165 18114740421700931882", "4409770 3 18192710266346245131", "59755656 520 18335976536881701134", "6034566 193 18264510484215804737", "6287921 2 17972326118363901005", "633830 44 18198058084749936461", "7808743 9 18336269050030441744", "7970288 3 9439403510509251024", "84936 182 18128250082564662441", "9981440 41 18408603652157293267" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49279, 10, -2 }, { 1113, 10, -2 }, { 487, 10, -2 }, { 104, 10, -2 }, { 31, 10, -2 }, { 396, 10, -2 }, { -17, 10, -2 }, { -1318, 10, -2 }, { -214, 10, -2 }, { 385, 10, -2 }, { 3, 10, -1 }, { -37, 10, -2 }, { -42, 10, -2 }, { -5, 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 { 1053696, 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 { 2737, 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 { 3, 6, 13, 14, 8, 15, 11, 17, 18, 12, 7, 10, 9, 16, 4, 2, 5, 1 } } } } }, 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 { "33", "1 -0.53", "10 0.27", "11 0.27", "12 -0.01", "13 0.05", "14 -0.15", "15 0.03", "16 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.48", "34 0.15", "35 0.15", "4 -0.81", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.45", "47 0.15", "48 0.15", "49 0.15", "5 0.3", "6 0.27", "7 0.12", "8 0.03", "9 0.62" } }, { 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 { "6", "1 1 donor", "1 2 acceptor", "1 4 cation", "6 15 21 22 23 24 25 rings", "6 3 7 8 9 12 13 rings", "6 7 8 14 16 19 20 rings" } } }, count { heavy-atom 25, 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 3 } } }