PC-Compounds ::= { { id { id cid 70681518 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 7, 9, 13, 19, 11, 32, 10, 17, 39, 7, 10, 11, 12, 9, 10, 15, 16, 14, 13, 24, 14, 25, 18, 26, 17, 27, 18, 28, 20, 29, 30, 21, 31, 22, 23, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { 11717, 10, -4 }, { -32481, 10, -4 }, { 3394, 10, -4 }, { 27629, 10, -4 }, { 54808, 10, -4 }, { 8236, 10, -4 }, { 3564, 10, -4 }, { 31287, 10, -4 }, { 25274, 10, -4 }, { 22724, 10, -4 }, { -695, 10, -4 }, { -10154, 10, -4 }, { -19109, 10, -4 }, { -14386, 10, -4 }, { 45175, 10, -4 }, { 33212, 10, -4 }, { 47085, 10, -4 }, { 53053, 10, -4 }, { -37368, 10, -4 }, { -5155, 10, -3 }, { -6255, 10, -3 }, { -76091, 10, -4 }, { -62776, 10, -4 }, { -13485, 10, -4 }, { -21409, 10, -4 }, { 50007, 10, -4 }, { 2854, 10, -3 }, { 63855, 10, -4 }, { -36264, 10, -4 }, { -31711, 10, -4 }, { -52817, 10, -4 }, { 13053, 10, -4 }, { -75591, 10, -4 }, { -80595, 10, -4 }, { -82737, 10, -4 }, { -52985, 10, -4 }, { -69294, 10, -4 }, { -66689, 10, -4 }, { 49047, 10, -4 } }, y { { 1144, 10, -3 }, { -5567, 10, -4 }, { -36433, 10, -4 }, { -26164, 10, -4 }, { 31102, 10, -4 }, { -1272, 10, -3 }, { 391, 10, -4 }, { -3037, 10, -4 }, { 9511, 10, -4 }, { -14998, 10, -4 }, { -23465, 10, -4 }, { 2784, 10, -4 }, { -7913, 10, -4 }, { -21011, 10, -4 }, { -4199, 10, -4 }, { 20999, 10, -4 }, { 1989, 10, -3 }, { 7314, 10, -4 }, { 6644, 10, -4 }, { 4799, 10, -4 }, { 11122, 10, -4 }, { 7818, 10, -4 }, { 21692, 10, -4 }, { 13084, 10, -4 }, { -29311, 10, -4 }, { -139, 10, -2 }, { 30791, 10, -4 }, { 6423, 10, -4 }, { 14557, 10, -4 }, { 9498, 10, -4 }, { -2679, 10, -4 }, { -36907, 10, -4 }, { 111, 10, -4 }, { 16741, 10, -4 }, { 4147, 10, -4 }, { 23851, 10, -4 }, { 1856, 10, -3 }, { 31066, 10, -4 }, { 38905, 10, -4 } }, z { { 135, 10, -3 }, { 3728, 10, -4 }, { -33, 10, -4 }, { -1313, 10, -4 }, { -823, 10, -4 }, { 594, 10, -4 }, { 1462, 10, -4 }, { -614, 10, -4 }, { 326, 10, -4 }, { -51, 10, -3 }, { 774, 10, -4 }, { 2516, 10, -4 }, { 2699, 10, -4 }, { 183, 10, -3 }, { -1631, 10, -4 }, { 253, 10, -4 }, { -759, 10, -4 }, { -1699, 10, -4 }, { -1802, 10, -4 }, { -6208, 10, -4 }, { -1703, 10, -4 }, { -7411, 10, -4 }, { 8974, 10, -4 }, { 3435, 10, -4 }, { 1978, 10, -4 }, { -2371, 10, -4 }, { 987, 10, -4 }, { -2487, 10, -4 }, { 5646, 10, -4 }, { -10773, 10, -4 }, { -14031, 10, -4 }, { -721, 10, -4 }, { -15175, 10, -4 }, { -11883, 10, -4 }, { 479, 10, -4 }, { 13279, 10, -4 }, { 17201, 10, -4 }, { 4881, 10, -4 }, { -96, 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 "043683AE00000005" }, { 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 { 693029, 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 { 45728, 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 { "10 15 17822295704028347785", "10050765 1 18410011061179876083", "10411042 1 17761773962461712386", "10595046 47 18343015559479369485", "10693767 8 17916026746418947134", "11796584 16 13829839219594727541", "12107183 9 18334563634797406714", "12236239 1 17846215515060524845", "12293681 160 17989210368985116609", "12403259 118 17678181696445791460", "12730499 353 18335988592881521323", "12788726 201 17203050669486800505", "12838862 33 18339345436430945736", "13540713 4 18264789777249103634", "13955234 65 18116432536132648459", "14528608 73 18342173358820031485", "14790565 3 18412267207695117617", "15183329 4 18341612594905204721", "15196674 1 18338518663816153386", "18608769 82 18338801243037452267", "19427546 62 18408886252009577630", "20157964 124 18410855434901735519", "20281389 69 18040711455413567237", "20554085 129 17845639452724930584", "20612939 158 18340767036282625819", "20715895 44 18411136970061171168", "21033648 144 18260541217759669063", "21033648 29 18267297806173780608", "21049683 118 18116974749630024130", "21304253 335 18261116313332126724", "21421861 104 17822552964316774920", "23402655 69 18272649052236004687", "23559900 14 18272376395576375310", "23845131 108 18187083970778767483", "2838139 119 18334848407697090181", "293599 30 18408604781316856069", "29717793 49 17632583716823826884", "335352 9 18410858738101111430", "3472631 163 18342459265601657268", "34934 24 18409444821333428602", "350125 39 18336547127703377860", "4073 2 18260270768043381747", "42630746 31 18340485577847753847", "474 4 18411420588025803699", "5104073 3 18186800309293743194", "59682541 52 17417545639674376500", "59755656 215 18409735019193389468", "6327066 14 18337107994302606084", "77188 2 17616811033292429755", "8272917 22 18341614763378308255" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44398, 10, -2 }, { 1557, 10, -2 }, { 311, 10, -2 }, { 7, 10, -1 }, { 237, 10, -1 }, { 116, 10, -2 }, { 1, 10, -2 }, { -136, 10, -1 }, { -181, 10, -2 }, { -278, 10, -2 }, { 16, 10, -2 }, { 56, 10, -2 }, { -11, 10, -2 }, { -24, 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 { 973326, 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 { 2404, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 5, 31, 7, 15, 24, 19, 36, 13, 12, 9, 25, 27, 26, 2, 22, 32, 17, 21, 3, 1, 30, 38, 29, 14, 11, 23, 35, 16, 20, 18, 4, 37, 6, 8, 34, 10, 28, 33 } } } } }, 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 { "31", "1 -0.17", "10 0.4", "11 0.08", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 0.42", "2 -0.36", "20 -0.29", "21 -0.28", "22 0.14", "23 0.14", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.53", "31 0.15", "32 0.45", "39 0.45", "4 -0.57", "5 -0.53", "6 0.09", "7 0.08", "8 0.09", "9 0.08" } }, { 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 { 3, 10, 0 } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "3 21 22 23 hydrophobe", "6 1 6 7 8 9 10 rings", "6 6 7 11 12 13 14 rings", "6 8 9 15 16 17 18 rings" } } }, count { heavy-atom 23, 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 24 } } }