PC-Compounds ::= { { id { id cid 56593112 }, 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 }, 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29 }, aid2 { 13, 15, 45, 7, 11, 13, 5, 6, 13, 16, 19, 8, 12, 30, 9, 31, 32, 10, 33, 34, 11, 35, 36, 37, 38, 14, 39, 40, 41, 42, 43, 16, 17, 18, 19, 20, 22, 21, 23, 44, 24, 46, 25, 47, 26, 48, 27, 49, 28, 50, 29, 51, 28, 52, 29, 53, 54, 55 }, order { double, single, single, single, single, single, single, single, single, 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, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 12, below 30, parity any, 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 }, conformers { { x { { -33296, 10, -4 }, { 27432, 10, -4 }, { -3058, 10, -3 }, { -13759, 10, -4 }, { -4612, 10, -4 }, { -9122, 10, -4 }, { -30037, 10, -4 }, { -27287, 10, -4 }, { -36802, 10, -4 }, { -36745, 10, -4 }, { -39605, 10, -4 }, { -42841, 10, -4 }, { -26791, 10, -4 }, { -44814, 10, -4 }, { 19006, 10, -4 }, { 6409, 10, -4 }, { 17568, 10, -4 }, { 28553, 10, -4 }, { 3677, 10, -4 }, { 18543, 10, -4 }, { 41686, 10, -4 }, { 15321, 10, -4 }, { 23865, 10, -4 }, { 17269, 10, -4 }, { 50136, 10, -4 }, { 14046, 10, -4 }, { 32313, 10, -4 }, { 1502, 10, -3 }, { 45448, 10, -4 }, { -21863, 10, -4 }, { -2785, 10, -3 }, { -17013, 10, -4 }, { -4697, 10, -3 }, { -33791, 10, -4 }, { -44143, 10, -4 }, { -26917, 10, -4 }, { -38519, 10, -4 }, { -4991, 10, -3 }, { -51731, 10, -4 }, { -4209, 10, -3 }, { -35749, 10, -4 }, { -52754, 10, -4 }, { -47965, 10, -4 }, { 10126, 10, -4 }, { 30676, 10, -4 }, { 19917, 10, -4 }, { 45567, 10, -4 }, { 14393, 10, -4 }, { 13712, 10, -4 }, { 17937, 10, -4 }, { 60363, 10, -4 }, { 12257, 10, -4 }, { 28664, 10, -4 }, { 13997, 10, -4 }, { 52023, 10, -4 } }, y { { -24546, 10, -4 }, { -531, 10, -4 }, { -6655, 10, -4 }, { -13491, 10, -4 }, { -5598, 10, -4 }, { -21393, 10, -4 }, { 816, 10, -3 }, { 14349, 10, -4 }, { 9167, 10, -4 }, { -6082, 10, -4 }, { -12031, 10, -4 }, { 13696, 10, -4 }, { -15279, 10, -4 }, { 821, 10, -3 }, { -1155, 10, -4 }, { -8121, 10, -4 }, { 14058, 10, -4 }, { -8158, 10, -4 }, { -17687, 10, -4 }, { 17998, 10, -4 }, { -3712, 10, -4 }, { 23584, 10, -4 }, { -18805, 10, -4 }, { 31464, 10, -4 }, { -9913, 10, -4 }, { 37049, 10, -4 }, { -25006, 10, -4 }, { 4099, 10, -3 }, { -2056, 10, -3 }, { 11068, 10, -4 }, { 25283, 10, -4 }, { 11868, 10, -4 }, { 128, 10, -2 }, { 13095, 10, -4 }, { -9681, 10, -4 }, { -9533, 10, -4 }, { -22933, 10, -4 }, { -9979, 10, -4 }, { 11483, 10, -4 }, { 24624, 10, -4 }, { 9147, 10, -4 }, { 13812, 10, -4 }, { -2256, 10, -4 }, { -22138, 10, -4 }, { -9515, 10, -4 }, { 10892, 10, -4 }, { 4559, 10, -4 }, { 20724, 10, -4 }, { -22541, 10, -4 }, { 34525, 10, -4 }, { -6452, 10, -4 }, { 44464, 10, -4 }, { -33287, 10, -4 }, { 51471, 10, -4 }, { -25387, 10, -4 } }, z { { -1128, 10, -3 }, { -21376, 10, -4 }, { 3722, 10, -4 }, { -11282, 10, -4 }, { -5116, 10, -4 }, { -21313, 10, -4 }, { 2784, 10, -4 }, { 16552, 10, -4 }, { 27321, 10, -4 }, { 27675, 10, -4 }, { 13935, 10, -4 }, { -3616, 10, -4 }, { -6599, 10, -4 }, { -17602, 10, -4 }, { -9292, 10, -4 }, { -12202, 10, -4 }, { -5439, 10, -4 }, { 1108, 10, -4 }, { -22012, 10, -4 }, { 7906, 10, -4 }, { 2618, 10, -4 }, { -15376, 10, -4 }, { 8804, 10, -4 }, { 11315, 10, -4 }, { 11824, 10, -4 }, { -11968, 10, -4 }, { 18009, 10, -4 }, { 1378, 10, -4 }, { 19519, 10, -4 }, { -3882, 10, -4 }, { 1603, 10, -3 }, { 19528, 10, -4 }, { 25443, 10, -4 }, { 37098, 10, -4 }, { 34909, 10, -4 }, { 31128, 10, -4 }, { 14354, 10, -4 }, { 10829, 10, -4 }, { 2382, 10, -4 }, { -421, 10, -3 }, { -23666, 10, -4 }, { -2266, 10, -3 }, { -1748, 10, -3 }, { -29442, 10, -4 }, { -23235, 10, -4 }, { 15995, 10, -4 }, { -3266, 10, -4 }, { -25816, 10, -4 }, { 7998, 10, -4 }, { 21715, 10, -4 }, { 13001, 10, -4 }, { -197, 10, -2 }, { 24016, 10, -4 }, { 4034, 10, -4 }, { 26691, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035F8AD800000001" }, { 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 { 909584, 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 { 50806, 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 { "11387372 6 16385059957355621626", "11456790 92 17897169027402898505", "12156800 1 16244047556395149675", "12166972 35 18199729458367121741", "12403259 327 17970660474259098315", "12553582 1 18198643054594956677", "12633257 1 18265638553344272299", "12788726 201 17610597749265582642", "13134695 92 18334852784237447412", "13533116 47 17749397009449605091", "13583140 156 18187651331694398803", "13965767 371 17699576839876400890", "14114207 22 14608046237821162793", "14466204 15 18266164063698463455", "14713325 29 16170354537796256260", "14790565 3 17973439099489736476", "14950920 106 18191047757657233899", "14955137 171 18198647521808902278", "15238133 3 17970072136516691189", "1601671 61 18202295697242667132", "17349148 13 17917418827039041751", "17974551 9 17749394728489167341", "17980427 23 17917418818138188909", "19078846 21 18410573989889575990", "192875 21 18059283297654329637", "20587220 46 15583514146127102545", "20600515 1 17846786174401316264", "20715895 44 18272360933509630093", "21033648 29 16845570885916739522", "21304303 282 11740408591751661134", "2132832 1 17841962728142753327", "21864079 5 17630631074604684057", "22749437 52 17918278662280377877", "23559900 14 17022907891119313919", "238918 7 17623000192860813629", "345986 75 17535442865337404970", "35225 105 16309642860887437784", "4409770 3 17757810265902796596", "484985 159 16304002946411336778", "513202 73 17833270818622843946", "550186 83 16891513850107605560", "5895379 119 17417829364881659568", "6009941 240 17168701904211575880", "6086070 43 18337941368281450727", "7097593 13 18409167705553747298", "8509985 295 18262798462921933317" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56514, 10, -2 }, { 916, 10, -2 }, { 39, 10, -1 }, { 259, 10, -2 }, { 247, 10, -2 }, { 386, 10, -2 }, { -44, 10, -2 }, { -36, 10, -1 }, { -434, 10, -2 }, { -274, 10, -2 }, { -2, 10, -2 }, { 156, 10, -2 }, { -83, 10, -2 }, { -15, 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 { 1216955, 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 { 3082, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 76, 7, 162, 30, 70, 102, 132, 116, 104, 156, 18, 40, 136, 37, 39, 69, 101, 129, 98, 115, 22, 154, 118, 61, 160, 140, 143, 163, 134, 94, 137, 56, 144, 57, 16, 138, 15, 126, 42, 164, 85, 151, 58, 19, 165, 50, 119, 12, 88, 148, 73, 41, 95, 33, 79, 139, 8, 149, 121, 66, 108, 120, 155, 46, 4, 28, 153, 103, 93, 78, 13, 75, 5, 124, 29, 106, 114, 105, 60, 74, 82, 142, 11, 150, 27, 67, 38, 72, 128, 48, 92, 2, 96, 141, 91, 9, 86, 122, 127, 25, 63, 23, 159, 81, 158, 80, 125, 147, 45, 109, 71, 68, 161, 6, 157, 14, 59, 17, 51, 47, 113, 26, 87, 20, 83, 21, 107, 44, 131, 145, 43, 133, 53, 32, 54, 135, 117, 49, 90, 24, 64, 36, 65, 77, 100, 55, 123, 52, 34, 62, 99, 3, 35, 111, 84, 130, 110, 89, 31, 112, 97, 146, 152, 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 { "36", "1 -0.57", "11 0.3", "13 0.64", "15 0.75", "16 0.11", "17 -0.14", "18 -0.14", "19 0.14", "2 -0.68", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.66", "4 0.83", "44 0.15", "45 0.4", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.71", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.71", "7 0.3" } }, { 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 { 72, 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 { "10", "1 1 acceptor", "1 14 hydrophobe", "1 2 acceptor", "1 2 donor", "1 5 acceptor", "1 6 acceptor", "5 4 5 6 16 19 rings", "6 17 20 22 24 26 28 rings", "6 18 21 23 25 27 29 rings", "6 3 7 8 9 10 11 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }