PC-Compounds ::= { { id { id cid 71760645 }, 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, 63, 64, 65 }, element { o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 31 }, aid2 { 18, 62, 19, 27, 31, 9, 10, 17, 12, 14, 19, 13, 16, 21, 19, 22, 50, 9, 10, 11, 12, 32, 33, 34, 35, 13, 15, 36, 37, 14, 18, 38, 16, 20, 23, 39, 40, 41, 42, 43, 26, 44, 45, 46, 47, 24, 25, 48, 27, 49, 28, 51, 52, 29, 53, 54, 27, 55, 30, 56, 57, 30, 58, 59, 60, 61, 63, 64, 65 }, order { single, single, double, 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, single, single, single, double, single, single, single, single, single, single, single, 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, single, single } }, stereo { tetrahedral { center 14, above 5, top 18, bottom 13, below 38, 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, 62, 63, 64, 65 }, conformers { { x { { -22277, 10, -4 }, { -32052, 10, -4 }, { 61632, 10, -4 }, { 15629, 10, -4 }, { -13781, 10, -4 }, { 14967, 10, -4 }, { -34408, 10, -4 }, { 6596, 10, -4 }, { 3661, 10, -4 }, { 15416, 10, -4 }, { 1386, 10, -3 }, { -5434, 10, -4 }, { 6671, 10, -4 }, { -7638, 10, -4 }, { 26993, 10, -4 }, { 27409, 10, -4 }, { 12561, 10, -4 }, { -9114, 10, -4 }, { -27098, 10, -4 }, { 38673, 10, -4 }, { 11265, 10, -4 }, { -48206, 10, -4 }, { 38871, 10, -4 }, { -49183, 10, -4 }, { -55996, 10, -4 }, { 50199, 10, -4 }, { 50281, 10, -4 }, { -4527, 10, -3 }, { -52073, 10, -4 }, { -53233, 10, -4 }, { 6108, 10, -3 }, { 4202, 10, -4 }, { -5925, 10, -4 }, { 25243, 10, -4 }, { 10548, 10, -4 }, { -1123, 10, -3 }, { -2186, 10, -4 }, { -12518, 10, -4 }, { 11115, 10, -4 }, { 3575, 10, -4 }, { 20972, 10, -4 }, { -7393, 10, -4 }, { -2282, 10, -4 }, { 38967, 10, -4 }, { 15669, 10, -4 }, { 436, 10, -4 }, { 15091, 10, -4 }, { -52726, 10, -4 }, { 38412, 10, -4 }, { -30334, 10, -4 }, { -59516, 10, -4 }, { -42877, 10, -4 }, { -54459, 10, -4 }, { -66726, 10, -4 }, { 59154, 10, -4 }, { -3455, 10, -3 }, { -4694, 10, -3 }, { -41819, 10, -4 }, { -58543, 10, -4 }, { -63786, 10, -4 }, { -49704, 10, -4 }, { -23066, 10, -4 }, { 70942, 10, -4 }, { 59264, 10, -4 }, { 53868, 10, -4 } }, y { { -16075, 10, -4 }, { 21712, 10, -4 }, { -18791, 10, -4 }, { 35166, 10, -4 }, { 7934, 10, -4 }, { -15489, 10, -4 }, { -871, 10, -4 }, { 20289, 10, -4 }, { 26678, 10, -4 }, { 32775, 10, -4 }, { 6532, 10, -4 }, { 19464, 10, -4 }, { -4757, 10, -4 }, { -5646, 10, -4 }, { 2759, 10, -4 }, { -11216, 10, -4 }, { 49104, 10, -4 }, { -1113, 10, -3 }, { 10399, 10, -4 }, { 9419, 10, -4 }, { -29393, 10, -4 }, { -52, 10, -4 }, { -18717, 10, -4 }, { 2364, 10, -4 }, { -12583, 10, -4 }, { 2026, 10, -4 }, { -11831, 10, -4 }, { -9956, 10, -4 }, { -24879, 10, -4 }, { -22266, 10, -4 }, { -32968, 10, -4 }, { 19922, 10, -4 }, { 32003, 10, -4 }, { 30989, 10, -4 }, { 40593, 10, -4 }, { 28751, 10, -4 }, { 17876, 10, -4 }, { -12316, 10, -4 }, { 50364, 10, -4 }, { 5282, 10, -3 }, { 55485, 10, -4 }, { -3408, 10, -4 }, { -19385, 10, -4 }, { 20212, 10, -4 }, { -35255, 10, -4 }, { -30611, 10, -4 }, { -32789, 10, -4 }, { 8535, 10, -4 }, { -29471, 10, -4 }, { -10098, 10, -4 }, { 5092, 10, -4 }, { 10828, 10, -4 }, { -14678, 10, -4 }, { -10723, 10, -4 }, { 726, 10, -3 }, { -11939, 10, -4 }, { -7978, 10, -4 }, { -27912, 10, -4 }, { -3329, 10, -3 }, { -20853, 10, -4 }, { -31027, 10, -4 }, { -19427, 10, -4 }, { -36871, 10, -4 }, { -35901, 10, -4 }, { -37453, 10, -4 } }, z { { -26618, 10, -4 }, { -5628, 10, -4 }, { 9089, 10, -4 }, { 7779, 10, -4 }, { -9854, 10, -4 }, { -5037, 10, -4 }, { -228, 10, -3 }, { -4355, 10, -4 }, { 95, 10, -2 }, { -6806, 10, -4 }, { -3558, 10, -4 }, { -13878, 10, -4 }, { -6706, 10, -4 }, { -10915, 10, -4 }, { 192, 10, -4 }, { -883, 10, -4 }, { 10781, 10, -4 }, { -25096, 10, -4 }, { -5883, 10, -4 }, { 4462, 10, -4 }, { -6713, 10, -4 }, { 1973, 10, -4 }, { 2022, 10, -4 }, { 17074, 10, -4 }, { -2162, 10, -4 }, { 7394, 10, -4 }, { 6178, 10, -4 }, { 25234, 10, -4 }, { 603, 10, -3 }, { 21016, 10, -4 }, { 7647, 10, -4 }, { 18108, 10, -4 }, { 10077, 10, -4 }, { -11285, 10, -4 }, { -128, 10, -2 }, { -13709, 10, -4 }, { -24228, 10, -4 }, { -378, 10, -3 }, { 21565, 10, -4 }, { 5707, 10, -4 }, { 7866, 10, -4 }, { -32669, 10, -4 }, { -27231, 10, -4 }, { 553, 10, -3 }, { 1397, 10, -4 }, { -6224, 10, -4 }, { -16369, 10, -4 }, { -3144, 10, -4 }, { 888, 10, -4 }, { -2617, 10, -4 }, { 19573, 10, -4 }, { 20044, 10, -4 }, { -12818, 10, -4 }, { -801, 10, -4 }, { 10659, 10, -4 }, { 24024, 10, -4 }, { 35883, 10, -4 }, { 3614, 10, -4 }, { 3285, 10, -4 }, { 23657, 10, -4 }, { 26572, 10, -4 }, { -35711, 10, -4 }, { 10371, 10, -4 }, { -2749, 10, -4 }, { 14566, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0446FB0500000001" }, { 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 { 81552, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 61081, 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 { "10074138 170 17834946478142611904", "10076449 9 18340498811691583990", "10169797 241 17903382603127877219", "105312 117 11095872774613756936", "10675989 125 16894255899533024181", "1100329 8 18200306757421481908", "11135926 11 8502384359488484637", "11445158 3 18187363293912702462", "11578080 2 12175356849951567705", "11796584 16 17095517392517688667", "12422481 6 17917430869937955510", "12633257 1 18341066185039392307", "12788726 201 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} } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 14, 4, 5, 6, 12, 9, 8, 3, 10, 7, 2, 11, 13 } } } } }, 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 { "30", "1 -0.68", "10 0.21", "11 -0.16", "12 0.3", "13 -0.33", "14 0.48", "16 -0.15", "17 0.27", "18 0.28", "19 0.69", "2 -0.57", "20 -0.15", "21 0.26", "22 0.3", "23 -0.15", "26 -0.15", "27 0.08", "3 -0.36", "31 0.28", "4 -0.69", "44 0.15", "49 0.15", "5 -0.66", "50 0.37", "55 0.15", "6 0.05", "62 0.4", "7 -0.73", "8 0.16", "9 0.21" } }, { 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 { 74, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 cation", "1 7 donor", "4 4 8 9 10 rings", "5 6 11 13 15 16 rings", "6 15 16 20 23 26 27 rings", "6 22 24 25 28 29 30 rings", "6 5 8 11 12 13 14 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }