PC-Compounds ::= { { id { id cid 60187643 }, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { o, o, o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 18, 21, 66, 25, 32, 35, 9, 13, 18, 15, 16, 25, 14, 20, 48, 9, 10, 11, 12, 36, 37, 14, 17, 15, 38, 39, 16, 40, 41, 14, 21, 42, 43, 44, 45, 46, 20, 24, 19, 22, 23, 47, 29, 49, 50, 26, 51, 52, 27, 53, 54, 31, 55, 30, 28, 56, 57, 28, 58, 59, 60, 61, 32, 62, 33, 63, 64, 32, 65, 34, 67, 68, 69, 70, 71, 72, 73, 74 }, order { double, single, single, double, 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, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 21, bottom 14, below 42, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { -23923, 10, -4 }, { 7695, 10, -4 }, { -11471, 10, -4 }, { 67706, 10, -4 }, { -12128, 10, -4 }, { -10515, 10, -4 }, { 24487, 10, -4 }, { 444, 10, -4 }, { -11432, 10, -4 }, { 1278, 10, -3 }, { 2817, 10, -4 }, { -3114, 10, -4 }, { -292, 10, -4 }, { 11957, 10, -4 }, { -8387, 10, -4 }, { -13867, 10, -4 }, { 26527, 10, -4 }, { -23497, 10, -4 }, { -35746, 10, -4 }, { 33572, 10, -4 }, { -667, 10, -4 }, { -44107, 10, -4 }, { -43723, 10, -4 }, { 33767, 10, -4 }, { -9631, 10, -4 }, { -57205, 10, -4 }, { -5684, 10, -3 }, { -65162, 10, -4 }, { 47375, 10, -4 }, { -617, 10, -3 }, { 47571, 10, -4 }, { 54268, 10, -4 }, { -5579, 10, -4 }, { -15, 10, -2 }, { 73988, 10, -4 }, { -20829, 10, -4 }, { -9857, 10, -4 }, { 408, 10, -3 }, { 12128, 10, -4 }, { 5885, 10, -4 }, { -6287, 10, -4 }, { -356, 10, -4 }, { -17852, 10, -4 }, { -5861, 10, -4 }, { -15004, 10, -4 }, { -23621, 10, -4 }, { -33189, 10, -4 }, { 26733, 10, -4 }, { 2721, 10, -4 }, { -10802, 10, -4 }, { -38459, 10, -4 }, { -46315, 10, -4 }, { -4609, 10, -3 }, { -37761, 10, -4 }, { 28806, 10, -4 }, { -63239, 10, -4 }, { -55044, 10, -4 }, { -54686, 10, -4 }, { -62615, 10, -4 }, { -74147, 10, -4 }, { -68544, 10, -4 }, { 51977, 10, -4 }, { -13777, 10, -4 }, { 358, 10, -3 }, { 53037, 10, -4 }, { 7283, 10, -4 }, { 1582, 10, -4 }, { -15353, 10, -4 }, { -8612, 10, -4 }, { -1226, 10, -4 }, { 844, 10, -3 }, { 84653, 10, -4 }, { 7318, 10, -3 }, { 70269, 10, -4 } }, y { { 36271, 10, -4 }, { 47065, 10, -4 }, { -47003, 10, -4 }, { 4301, 10, -4 }, { 19767, 10, -4 }, { -29536, 10, -4 }, { 25374, 10, -4 }, { -2463, 10, -4 }, { 6356, 10, -4 }, { 6371, 10, -4 }, { -13977, 10, -4 }, { -8485, 10, -4 }, { 28506, 10, -4 }, { 20165, 10, -4 }, { -2438, 10, -3 }, { -19349, 10, -4 }, { 3168, 10, -4 }, { 25082, 10, -4 }, { 16465, 10, -4 }, { 15253, 10, -4 }, { 35672, 10, -4 }, { 18954, 10, -4 }, { 19394, 10, -4 }, { -8747, 10, -4 }, { -42924, 10, -4 }, { 11122, 10, -4 }, { 11592, 10, -4 }, { 14051, 10, -4 }, { 1597, 10, -3 }, { -52806, 10, -4 }, { -8186, 10, -4 }, { 4005, 10, -4 }, { -66896, 10, -4 }, { -77256, 10, -4 }, { 17104, 10, -4 }, { 922, 10, -4 }, { 8379, 10, -4 }, { -9939, 10, -4 }, { -19249, 10, -4 }, { -12965, 10, -4 }, { -59, 10, -3 }, { 35998, 10, -4 }, { -20057, 10, -4 }, { -32318, 10, -4 }, { -23836, 10, -4 }, { -15205, 10, -4 }, { 5902, 10, -4 }, { 35229, 10, -4 }, { 29258, 10, -4 }, { 39144, 10, -4 }, { 16168, 10, -4 }, { 29666, 10, -4 }, { 3009, 10, -3 }, { 16905, 10, -4 }, { -18404, 10, -4 }, { 13631, 10, -4 }, { 382, 10, -4 }, { 873, 10, -4 }, { 1444, 10, -3 }, { 7783, 10, -4 }, { 24485, 10, -4 }, { 25773, 10, -4 }, { -52324, 10, -4 }, { -50148, 10, -4 }, { -17428, 10, -4 }, { 515, 10, -2 }, { -6735, 10, -3 }, { -69706, 10, -4 }, { -77454, 10, -4 }, { -87233, 10, -4 }, { -75054, 10, -4 }, { 15464, 10, -4 }, { 22003, 10, -4 }, { 23414, 10, -4 } }, z { { -8801, 10, -4 }, { 1703, 10, -3 }, { -15169, 10, -4 }, { -7382, 10, -4 }, { 2564, 10, -4 }, { 119, 10, -4 }, { 1147, 10, -4 }, { 3494, 10, -4 }, { 8844, 10, -4 }, { 2171, 10, -4 }, { 1368, 10, -3 }, { -10392, 10, -4 }, { 4278, 10, -4 }, { 2694, 10, -4 }, { 13675, 10, -4 }, { -9813, 10, -4 }, { -459, 10, -4 }, { -3613, 10, -4 }, { -3854, 10, -4 }, { -846, 10, -4 }, { 17772, 10, -4 }, { 8708, 10, -4 }, { -16573, 10, -4 }, { -2738, 10, -4 }, { -3671, 10, -4 }, { 8355, 10, -4 }, { -16889, 10, -4 }, { -4334, 10, -4 }, { -3093, 10, -4 }, { 7179, 10, -4 }, { -501, 10, -3 }, { -5137, 10, -4 }, { 1537, 10, -4 }, { 11917, 10, -4 }, { -7389, 10, -4 }, { 8517, 10, -4 }, { 19535, 10, -4 }, { 23806, 10, -4 }, { 11386, 10, -4 }, { -14818, 10, -4 }, { -17322, 10, -4 }, { -3747, 10, -4 }, { 17097, 10, -4 }, { 20726, 10, -4 }, { -19735, 10, -4 }, { -7094, 10, -4 }, { -4673, 10, -4 }, { 1165, 10, -4 }, { 25984, 10, -4 }, { 2006, 10, -3 }, { 17683, 10, -4 }, { 9685, 10, -4 }, { -17322, 10, -4 }, { -25441, 10, -4 }, { -2863, 10, -4 }, { 17151, 10, -4 }, { 8916, 10, -4 }, { -17795, 10, -4 }, { -25756, 10, -4 }, { -4581, 10, -4 }, { -4189, 10, -4 }, { -3199, 10, -4 }, { 15046, 10, -4 }, { 11411, 10, -4 }, { -6723, 10, -4 }, { 25673, 10, -4 }, { -6765, 10, -4 }, { -2579, 10, -4 }, { 20236, 10, -4 }, { 7426, 10, -4 }, { 15939, 10, -4 }, { -9252, 10, -4 }, { 2375, 10, -4 }, { -15533, 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 "039663FB00000001" }, { 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 { 825666, 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 { 66147, 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 { "102385 1 17907295812002493209", "11135609 187 18338797806098731872", "11135926 11 18122057603450398797", "11421498 54 17630890409199194113", "11445158 3 17753027437619670310", "11488393 25 17976260132424121267", "11763715 3 17109336320696260135", "11991303 11 18188216501724062326", "12608794 3 18053689115857978683", "13540713 4 17914050069794514728", "13911987 19 18410573942429287845", "140371 6 17253983672605570481", "14790565 3 18341057306804642201", "15131766 46 15504376840564480716", "15444296 7 17823150079828317876", "15775530 1 17910106155106826024", "15849732 13 17603873295154150156", "16090146 7 18268452190657268096", "17980427 23 12108084236423877789", "19309040 13 12865893746598722455", "19319366 153 18339351955806179831", "19427546 20 18191877932117901228", "19958102 18 18338522937366538540", "20028762 73 18199744743786820399", "20775438 99 17624378229102304589", "21344244 181 18200882785487152822", "23559900 14 18271241729409874816", "283562 15 18127979611352874880", "3178227 256 18410867551231883537", "3383291 50 18340205173003949194", "4258327 124 17750255728141986660", "4409770 3 18336835280858290299", "484989 97 18265898132714850881", "6669772 16 18340491062700560206", "6700243 42 16115718078029330919" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68186, 10, -2 }, { 1197, 10, -2 }, { 889, 10, -2 }, { 137, 10, -2 }, { 67, 10, -1 }, { 2492, 10, -2 }, { -8, 10, -2 }, { -131, 10, -1 }, { 514, 10, -2 }, { -255, 10, -2 }, { -287, 10, -2 }, { -99, 10, -2 }, { -23, 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 { 14562, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3744, 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, 13, 5, 36, 28, 9, 16, 43, 29, 44, 37, 10, 49, 23, 31, 32, 46, 19, 40, 33, 3, 20, 35, 6, 27, 38, 45, 24, 18, 50, 42, 26, 7, 52, 12, 17, 25, 39, 14, 4, 53, 47, 41, 8, 34, 2, 22, 30, 51, 11, 48, 15, 21 } } } } }, 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 -0.57", "10 -0.18", "13 0.48", "14 -0.33", "15 0.3", "16 0.3", "18 0.57", "19 0.06", "2 -0.68", "20 -0.15", "21 0.28", "24 -0.15", "25 0.57", "29 -0.15", "3 -0.57", "30 0.06", "31 -0.15", "32 0.08", "35 0.28", "4 -0.36", "48 0.27", "5 -0.66", "55 0.15", "6 -0.66", "62 0.15", "65 0.15", "66 0.4", "7 0.03", "8 0.18", "9 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 { 98, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 34 hydrophobe", "1 4 acceptor", "1 7 cation", "1 7 donor", "5 7 10 14 17 20 rings", "6 17 20 24 29 31 32 rings", "6 19 22 23 26 27 28 rings", "6 5 8 9 10 13 14 rings", "6 6 8 11 12 15 16 rings" } } }, count { heavy-atom 35, 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 1 } } }