PC-Compounds ::= { { id { id cid 69872139 }, 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, 62 }, 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, 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, h, h, h, h }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 21, 5, 11, 12, 13, 21, 22, 56, 25, 26, 6, 7, 31, 8, 32, 33, 9, 34, 35, 10, 36, 37, 10, 38, 39, 40, 41, 14, 15, 42, 43, 44, 45, 46, 47, 16, 48, 17, 49, 18, 50, 18, 51, 19, 20, 52, 53, 21, 54, 55, 23, 25, 24, 57, 26, 27, 58, 28, 29, 59, 30, 60, 30, 61, 62 }, order { double, 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, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, 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, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 27569, 10, -4 }, { -35488, 10, -4 }, { 142, 10, -2 }, { 22084, 10, -4 }, { -36014, 10, -4 }, { 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10, -4 }, { 6986, 10, -4 }, { 55685, 10, -4 }, { 35801, 10, -4 }, { 66695, 10, -4 }, { 56688, 10, -4 } }, y { { -34113, 10, -4 }, { 3183, 10, -4 }, { -17723, 10, -4 }, { 18379, 10, -4 }, { 12268, 10, -4 }, { 16422, 10, -4 }, { 24293, 10, -4 }, { 26622, 10, -4 }, { 34486, 10, -4 }, { 38676, 10, -4 }, { -9212, 10, -4 }, { 10786, 10, -4 }, { -1779, 10, -4 }, { -12014, 10, -4 }, { -17623, 10, -4 }, { -23227, 10, -4 }, { -28835, 10, -4 }, { -31639, 10, -4 }, { -43635, 10, -4 }, { -40982, 10, -4 }, { -30637, 10, -4 }, { -5677, 10, -4 }, { -5694, 10, -4 }, { 6368, 10, -4 }, { 6524, 10, -4 }, { 18333, 10, -4 }, { 6689, 10, -4 }, { 30313, 10, -4 }, { 18811, 10, -4 }, { 30637, 10, -4 }, { 6917, 10, -4 }, { 21211, 10, -4 }, { 7895, 10, -4 }, { 21374, 10, -4 }, { 29864, 10, -4 }, { 21841, 10, -4 }, { 29963, 10, -4 }, { 43318, 10, -4 }, { 30165, 10, -4 }, { 4543, 10, -3 }, { 44299, 10, -4 }, { 18815, 10, -4 }, { 14515, 10, -4 }, { 3842, 10, -4 }, { 636, 10, -3 }, { -9959, 10, -4 }, { -5227, 10, -4 }, { -5902, 10, -4 }, { -15715, 10, -4 }, { -25309, 10, -4 }, { -35307, 10, -4 }, { -51657, 10, -4 }, { -47581, 10, -4 }, { -3768, 10, -3 }, { -50252, 10, -4 }, { -16569, 10, -4 }, { -14769, 10, -4 }, { 7264, 10, -4 }, { -2504, 10, -4 }, { 39715, 10, -4 }, { 19022, 10, -4 }, { 40141, 10, -4 } }, z { { 386, 10, -4 }, { -10419, 10, -4 }, { 10634, 10, -4 }, { 9249, 10, -4 }, { 1342, 10, -4 }, { 5014, 10, -4 }, { -2093, 10, -4 }, { 16381, 10, -4 }, { 9284, 10, -4 }, { 13098, 10, -4 }, { -7111, 10, -4 }, { -22491, 10, -4 }, { -14506, 10, -4 }, { -14625, 10, -4 }, { 3394, 10, -4 }, { -11633, 10, -4 }, { 6384, 10, -4 }, { -1131, 10, -4 }, { 2056, 10, -4 }, { 12248, 10, -4 }, { 7087, 10, -4 }, { 7584, 10, -4 }, { 243, 10, -4 }, { -2639, 10, -4 }, { 11817, 10, -4 }, { 2122, 10, -4 }, { -10048, 10, -4 }, { -746, 10, -4 }, { -12768, 10, -4 }, { -8111, 10, -4 }, { 9746, 10, -4 }, { -3152, 10, -4 }, { 8326, 10, -4 }, { -3862, 10, -4 }, { -10842, 10, -4 }, { 25553, 10, -4 }, { 18407, 10, -4 }, { 6358, 10, -4 }, { 18045, 10, -4 }, { 2172, 10, -3 }, { 4817, 10, -4 }, { -25592, 10, -4 }, { -20753, 10, -4 }, { -30993, 10, -4 }, { -19317, 10, -4 }, { -21692, 10, -4 }, { -5594, 10, -4 }, { -22868, 10, -4 }, { 9378, 10, -4 }, { -17599, 10, -4 }, { 14598, 10, -4 }, { 5868, 10, -4 }, { -7209, 10, -4 }, { 21826, 10, -4 }, { 14216, 10, -4 }, { 16136, 10, -4 }, { -3486, 10, -4 }, { 17667, 10, -4 }, { -13747, 10, -4 }, { 2789, 10, -4 }, { -18495, 10, -4 }, { -10189, 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 "042A2A0B00000001" }, { 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 { 1048736, 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 { 40628, 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 { "10577160 183 18040713706788664184", "10937287 8 18409449180635459330", "1100329 8 18194969535260896170", "11059048 146 18411985741028604248", "11135609 187 18335124407202779005", "11273773 38 17835809599023028664", "11434127 23 18198628920337751292", "12156800 1 17118103689235077123", "12633257 1 17828473674975875987", "12708847 88 18121504553850678249", "12788726 201 18194113246971501939", "13941206 138 18409732854535114299", "14251757 5 18049446134455277260", "14251764 75 18339370668984021217", "14279260 333 18343026597608650214", "14289585 56 17823988831681736124", "14790565 3 18409453570324378192", "14840074 17 17748830734437363437", "14849402 71 18049448032826080115", "14931854 50 18341886420260227709", "14955137 171 17324939530302356667", "151778 21 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-42, 10, -2 }, { -226, 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 { 1279239, 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 { 3272, 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, 40, 73, 47, 17, 30, 92, 110, 83, 105, 24, 42, 33, 53, 4, 99, 58, 67, 7, 90, 10, 28, 57, 23, 108, 16, 79, 81, 61, 76, 27, 59, 9, 84, 114, 60, 72, 36, 118, 91, 43, 34, 71, 102, 38, 3, 2, 93, 21, 95, 94, 70, 77, 117, 113, 15, 6, 8, 31, 69, 78, 63, 13, 96, 29, 18, 87, 82, 54, 11, 101, 37, 46, 19, 39, 64, 66, 25, 115, 44, 80, 26, 22, 45, 32, 111, 50, 74, 109, 98, 116, 106, 55, 52, 88, 20, 35, 62, 107, 41, 103, 97, 68, 112, 51, 49, 89, 100, 56, 48, 12, 85, 5, 65, 104, 86, 75, 14 } } } } }, 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 { "35", "1 -0.57", "11 0.36", "12 0.5", "13 0.5", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 0.14", "2 -0.87", "20 0.06", "21 0.57", "22 0.12", "23 -0.15", "25 0.16", "26 0.31", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.55", "30 -0.15", "4 -0.62", "48 0.15", "49 0.15", "5 0.5", "50 0.15", "51 0.15", "56 0.37", "57 0.15", "58 0.15", "59 0.15", "60 0.15", "61 0.15", "62 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 { 82, 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 { "8", "1 1 acceptor", "1 2 cation", "1 3 donor", "1 4 acceptor", "6 11 14 15 16 17 18 rings", "6 24 26 27 28 29 30 rings", "6 4 22 23 24 25 26 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 30, 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 } } }