PC-Compounds ::= { { id { id cid 69952560 }, 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 }, element { cl, 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, 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, 3, 3, 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, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27 }, aid2 { 18, 14, 20, 21, 20, 8, 9, 14, 10, 11, 15, 12, 20, 38, 10, 28, 29, 11, 30, 31, 32, 33, 34, 35, 13, 14, 36, 16, 17, 37, 18, 19, 39, 40, 41, 42, 43, 44, 22, 23, 45, 24, 25, 26, 27, 46, 27, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { single, double, 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, 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, single, single, single, single } }, stereo { tetrahedral { center 12, above 7, top 13, bottom 14, below 36, 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, 56, 57 }, conformers { { x { { 47821, 10, -4 }, { -21674, 10, -4 }, { -33534, 10, -4 }, { -14074, 10, -4 }, { -2482, 10, -4 }, { 22267, 10, -4 }, { -31034, 10, -4 }, { 6481, 10, -4 }, { 4429, 10, -4 }, { 15566, 10, -4 }, { 13525, 10, -4 }, { -24844, 10, -4 }, { -34917, 10, -4 }, { -16267, 10, -4 }, { 34187, 10, -4 }, { -27835, 10, -4 }, { -43683, 10, -4 }, { 46553, 10, -4 }, { 3353, 10, -3 }, { -25156, 10, -4 }, { -28664, 10, -4 }, { 58262, 10, -4 }, { 4524, 10, -3 }, { -26188, 10, -4 }, { -39384, 10, -4 }, { -15728, 10, -4 }, { 57606, 10, -4 }, { 722, 10, -4 }, { 12419, 10, -4 }, { 10506, 10, -4 }, { -2428, 10, -4 }, { 22889, 10, -4 }, { 9668, 10, -4 }, { 75, 10, -2 }, { 19525, 10, -4 }, { -1897, 10, -3 }, { -41533, 10, -4 }, { -40103, 10, -4 }, { -35152, 10, -4 }, { -21982, 10, -4 }, { -21124, 10, -4 }, { -50829, 10, -4 }, { -49454, 10, -4 }, { -37629, 10, -4 }, { 23982, 10, -4 }, { 67979, 10, -4 }, { 44728, 10, -4 }, { -34579, 10, -4 }, { -17125, 10, -4 }, { -25083, 10, -4 }, { -48821, 10, -4 }, { -41519, 10, -4 }, { -36376, 10, -4 }, { -6934, 10, -4 }, { -16724, 10, -4 }, { -13256, 10, -4 }, { 66722, 10, -4 } }, y { { -19328, 10, -4 }, { -2093, 10, -3 }, { 19462, 10, -4 }, { 11877, 10, -4 }, { -18001, 10, -4 }, { -56, 10, -2 }, { -2681, 10, -4 }, { -14728, 10, -4 }, { -21035, 10, -4 }, { -3022, 10, -4 }, { -9452, 10, -4 }, { -15008, 10, -4 }, { -26158, 10, -4 }, { -18261, 10, -4 }, { 1258, 10, -4 }, { -39468, 10, -4 }, { -22527, 10, -4 }, { -4043, 10, -4 }, { 13631, 10, -4 }, { 9761, 10, -4 }, { 32899, 10, -4 }, { 3029, 10, -4 }, { 20704, 10, -4 }, { 36202, 10, -4 }, { 42078, 10, -4 }, { 33934, 10, -4 }, { 15403, 10, -4 }, { -12276, 10, -4 }, { -23689, 10, -4 }, { -29975, 10, -4 }, { -23682, 10, -4 }, { -1555, 10, -4 }, { 6194, 10, -4 }, { -847, 10, -4 }, { -12593, 10, -4 }, { -12758, 10, -4 }, { -27599, 10, -4 }, { -3068, 10, -4 }, { -47327, 10, -4 }, { -42809, 10, -4 }, { -38697, 10, -4 }, { -30545, 10, -4 }, { -13419, 10, -4 }, { -20903, 10, -4 }, { 17959, 10, -4 }, { -96, 10, -3 }, { 30346, 10, -4 }, { 32882, 10, -4 }, { 31768, 10, -4 }, { 47028, 10, -4 }, { 40992, 10, -4 }, { 39421, 10, -4 }, { 526, 10, -2 }, { 29717, 10, -4 }, { 28894, 10, -4 }, { 44442, 10, -4 }, { 20913, 10, -4 } }, z { { -9852, 10, -4 }, { -19034, 10, -4 }, { -359, 10, -3 }, { 5962, 10, -4 }, { -6304, 10, -4 }, { -827, 10, -4 }, { -308, 10, -4 }, { -17363, 10, -4 }, { 6241, 10, -4 }, { -13674, 10, -4 }, { 10337, 10, -4 }, { 3693, 10, -4 }, { 6663, 10, -4 }, { -8272, 10, -4 }, { 1773, 10, -4 }, { 9428, 10, -4 }, { 18699, 10, -4 }, { -1904, 10, -4 }, { 8179, 10, -4 }, { 1147, 10, -4 }, { -269, 10, -3 }, { 822, 10, -4 }, { 10907, 10, -4 }, { 12022, 10, -4 }, { -8525, 10, -4 }, { -10757, 10, -4 }, { 7229, 10, -4 }, { -26349, 10, -4 }, { -19523, 10, -4 }, { 4336, 10, -4 }, { 14296, 10, -4 }, { -21705, 10, -4 }, { -12844, 10, -4 }, { 1344, 10, -3 }, { 18964, 10, -4 }, { 12611, 10, -4 }, { -1984, 10, -4 }, { -4871, 10, -4 }, { 11605, 10, -4 }, { 806, 10, -4 }, { 18046, 10, -4 }, { 20851, 10, -4 }, { 16802, 10, -4 }, { 27683, 10, -4 }, { 11062, 10, -4 }, { -1979, 10, -4 }, { 1588, 10, -3 }, { 18247, 10, -4 }, { 1622, 10, -3 }, { 13377, 10, -4 }, { -3057, 10, -4 }, { -18942, 10, -4 }, { -8182, 10, -4 }, { -5822, 10, -4 }, { -20442, 10, -4 }, { -12685, 10, -4 }, { 935, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042B643000000003" }, { 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 { 903087, 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 { 40595, 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 { "10006869 2 18336539418575023331", "10670039 82 18264500636504525148", "11595378 159 18189599679283862616", "12107183 9 17973149635709688754", "12403814 3 17988367095206881063", "12422481 6 18198364981553643817", "12596602 18 17314221340788221776", "12788726 201 18336529565835461683", "12892183 10 18335137622553365310", "12930653 34 18408042892220915626", "13073987 5 18261386768113878226", "13402501 40 18272929423322139985", "13583140 156 18343588421616534062", "13965767 371 17462567191651259053", "14251751 93 18411978049026754072", "17844677 252 18408891758869612738", "20600515 1 18124054565695667939", "22182313 1 17988940946061132590", "22956985 138 16746498617565096043", "23559900 14 17987235530960751166", "23845131 108 18046347427695480585", "24771293 8 18271821146562333947", "3117164 225 18118670029694879978", "3187 122 18335143154402326465", "376196 1 17907008483586283733", "392239 28 18116716420205697362", "4058900 60 17761782762627779153", "469060 322 18189635975888983577", "508706 21 18410567371229415324", "5104073 3 18411697678299952074", "550186 7 18342186582881892262", "9981440 41 18270948047555353195" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52497, 10, -2 }, { 113, 10, -1 }, { 519, 10, -2 }, { 147, 10, -2 }, { 1418, 10, -2 }, { 333, 10, -2 }, { -19, 10, -2 }, { 29, 10, -1 }, { 24, 10, -1 }, { -871, 10, -2 }, { 21, 10, -2 }, { -47, 10, -2 }, { -41, 10, -2 }, { 268, 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 { 1069956, 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 { 3066, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 93, 61, 101, 47, 113, 146, 43, 94, 141, 142, 127, 84, 54, 87, 132, 147, 136, 23, 143, 72, 30, 122, 123, 112, 16, 116, 56, 106, 83, 8, 71, 82, 22, 49, 144, 34, 64, 4, 50, 92, 73, 67, 96, 9, 78, 28, 81, 107, 70, 137, 148, 38, 75, 53, 33, 115, 97, 126, 48, 130, 131, 129, 14, 66, 25, 103, 20, 21, 124, 89, 19, 76, 145, 59, 104, 69, 42, 150, 35, 105, 77, 90, 110, 135, 114, 74, 95, 6, 121, 134, 24, 36, 98, 57, 100, 118, 41, 99, 5, 86, 62, 119, 111, 10, 102, 109, 88, 139, 79, 31, 15, 68, 125, 63, 7, 44, 27, 65, 128, 18, 12, 80, 138, 60, 117, 52, 13, 85, 1, 91, 26, 108, 58, 11, 51, 29, 2, 40, 45, 17, 46, 32, 37, 140, 149, 39, 133, 120, 55 } } } } }, 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 { "26", "1 -0.18", "10 0.37", "11 0.37", "12 0.36", "14 0.57", "15 0.1", "18 0.18", "19 -0.15", "2 -0.57", "20 0.78", "21 0.28", "22 -0.15", "23 -0.15", "27 -0.15", "3 -0.43", "38 0.37", "4 -0.57", "45 0.15", "46 0.15", "47 0.15", "5 -0.66", "57 0.15", "6 -0.84", "7 -0.73", "8 0.3", "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 { 92, 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 2 acceptor", "1 4 acceptor", "1 6 cation", "1 7 donor", "3 13 16 17 hydrophobe", "4 21 24 25 26 hydrophobe", "6 15 18 19 22 23 27 rings", "6 5 6 8 9 10 11 rings" } } }, count { heavy-atom 27, 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 2 } } }