PC-Compounds ::= { { id { id cid 60193896 }, 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 }, element { o, o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 27, 27, 28, 28, 29, 29, 31, 31, 32, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 25, 62, 26, 30, 34, 9, 32, 16, 17, 18, 14, 22, 26, 21, 24, 55, 26, 31, 61, 33, 11, 12, 14, 15, 16, 37, 38, 17, 39, 40, 18, 19, 20, 41, 42, 43, 21, 23, 44, 45, 46, 47, 48, 49, 20, 50, 51, 52, 53, 22, 25, 54, 24, 27, 28, 56, 57, 29, 58, 30, 59, 30, 60, 32, 33, 35, 36, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, order { single, single, double, 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, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 22, above 6, top 21, bottom 25, below 54, parity clockwise, 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 }, conformers { { x { { 19584, 10, -4 }, { -15316, 10, -4 }, { 71975, 10, -4 }, { -52313, 10, -4 }, { -10596, 10, -4 }, { -4255, 10, -4 }, { 32347, 10, -4 }, { -27616, 10, -4 }, { -60685, 10, -4 }, { 6048, 10, -4 }, { 148, 10, -4 }, { 8296, 10, -4 }, { -31488, 10, -4 }, { -3924, 10, -4 }, { 18984, 10, -4 }, { -11614, 10, -4 }, { 315, 10, -3 }, { -17044, 10, -4 }, { -41752, 10, -4 }, { -40677, 10, -4 }, { 19614, 10, -4 }, { 8498, 10, -4 }, { 31954, 10, -4 }, { 40086, 10, -4 }, { 105, 10, -2 }, { -15868, 10, -4 }, { 37627, 10, -4 }, { 53549, 10, -4 }, { 51072, 10, -4 }, { 58908, 10, -4 }, { -39102, 10, -4 }, { -39487, 10, -4 }, { -5257, 10, -3 }, { 7948, 10, -3 }, { -29287, 10, -4 }, { -58225, 10, -4 }, { 802, 10, -3 }, { -2935, 10, -4 }, { 3222, 10, -4 }, { 18857, 10, -4 }, { -33189, 10, -4 }, { -887, 10, -4 }, { -13859, 10, -4 }, { -12282, 10, -4 }, { -2089, 10, -3 }, { 3614, 10, -4 }, { 9648, 10, -4 }, { -16163, 10, -4 }, { -12029, 10, -4 }, { -50317, 10, -4 }, { -38538, 10, -4 }, { -36748, 10, -4 }, { -48496, 10, -4 }, { 8187, 10, -4 }, { 35573, 10, -4 }, { 1076, 10, -4 }, { 14408, 10, -4 }, { 31705, 10, -4 }, { 59093, 10, -4 }, { 55361, 10, -4 }, { -29118, 10, -4 }, { 20682, 10, -4 }, { 80289, 10, -4 }, { 75518, 10, -4 }, { 89642, 10, -4 }, { -27071, 10, -4 }, { -32718, 10, -4 }, { -20008, 10, -4 }, { -54544, 10, -4 }, { -69165, 10, -4 }, { -5535, 10, -3 } }, y { { 40343, 10, -4 }, { 33887, 10, -4 }, { -678, 10, -3 }, { 19373, 10, -4 }, { -31268, 10, -4 }, { 15592, 10, -4 }, { 1792, 10, -3 }, { 14987, 10, -4 }, { 15464, 10, -4 }, { -7626, 10, -4 }, { -11624, 10, -4 }, { -20313, 10, -4 }, { -41831, 10, -4 }, { 1804, 10, -4 }, { 89, 10, -4 }, { -2146, 10, -3 }, { -33251, 10, -4 }, { -43857, 10, -4 }, { -50744, 10, -4 }, { -3637, 10, -3 }, { 13842, 10, -4 }, { 23158, 10, -4 }, { -4258, 10, -4 }, { 7101, 10, -4 }, { 29577, 10, -4 }, { 22411, 10, -4 }, { -16706, 10, -4 }, { 659, 10, -3 }, { -17371, 10, -4 }, { -588, 10, -3 }, { 15955, 10, -4 }, { 19629, 10, -4 }, { 13478, 10, -4 }, { 5342, 10, -4 }, { 23585, 10, -4 }, { 9212, 10, -4 }, { -16337, 10, -4 }, { -2747, 10, -4 }, { -19139, 10, -4 }, { -21693, 10, -4 }, { -38815, 10, -4 }, { 2931, 10, -4 }, { -2712, 10, -4 }, { -26324, 10, -4 }, { -15764, 10, -4 }, { -41136, 10, -4 }, { -36422, 10, -4 }, { -50855, 10, -4 }, { -48612, 10, -4 }, { -5362, 10, -3 }, { -58287, 10, -4 }, { -34322, 10, -4 }, { -29581, 10, -4 }, { 31043, 10, -4 }, { 27497, 10, -4 }, { 33669, 10, -4 }, { 22486, 10, -4 }, { -25802, 10, -4 }, { 15889, 10, -4 }, { -27006, 10, -4 }, { 9744, 10, -4 }, { 4431, 10, -3 }, { 982, 10, -3 }, { 12367, 10, -4 }, { 2774, 10, -4 }, { 34264, 10, -4 }, { 21668, 10, -4 }, { 17966, 10, -4 }, { -746, 10, -4 }, { 8785, 10, -4 }, { 16173, 10, -4 } }, z { { -20993, 10, -4 }, { 825, 10, -4 }, { 12081, 10, -4 }, { 21259, 10, -4 }, { -385, 10, -3 }, { -805, 10, -3 }, { -229, 10, -3 }, { -4607, 10, -4 }, { 10879, 10, -4 }, { -5968, 10, -4 }, { 7795, 10, -4 }, { -1475, 10, -3 }, { 2981, 10, -4 }, { -13597, 10, -4 }, { -3758, 10, -4 }, { 7007, 10, -4 }, { -833, 10, -3 }, { -268, 10, -4 }, { -3375, 10, -4 }, { -755, 10, -3 }, { -5104, 10, -4 }, { -8634, 10, -4 }, { 521, 10, -4 }, { 1211, 10, -4 }, { -22356, 10, -4 }, { -3671, 10, -4 }, { 4008, 10, -4 }, { 5017, 10, -4 }, { 7838, 10, -4 }, { 8304, 10, -4 }, { 3626, 10, -4 }, { 16816, 10, -4 }, { 453, 10, -4 }, { 1236, 10, -3 }, { 26627, 10, -4 }, { -12458, 10, -4 }, { 13851, 10, -4 }, { 1347, 10, -3 }, { -24426, 10, -4 }, { -1733, 10, -3 }, { 13247, 10, -4 }, { -24091, 10, -4 }, { -13765, 10, -4 }, { 16831, 10, -4 }, { 5682, 10, -4 }, { -15946, 10, -4 }, { -79, 10, -4 }, { -8678, 10, -4 }, { 8261, 10, -4 }, { 2602, 10, -4 }, { -1045, 10, -3 }, { -17434, 10, -4 }, { -4368, 10, -4 }, { -1003, 10, -4 }, { -2514, 10, -4 }, { -26155, 10, -4 }, { -29737, 10, -4 }, { 3777, 10, -4 }, { 5265, 10, -4 }, { 10478, 10, -4 }, { -13178, 10, -4 }, { -29802, 10, -4 }, { 2397, 10, -4 }, { 19772, 10, -4 }, { 15527, 10, -4 }, { 2578, 10, -3 }, { 36847, 10, -4 }, { 25188, 10, -4 }, { -15136, 10, -4 }, { -12194, 10, -4 }, { -20406, 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 "03967C6800000001" }, { 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 { 1003803, 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 { 71224, 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 { "10032420 55 17416672554253431241", "10074138 170 18337374015923780058", "10076449 9 18123203307994625902", "10675989 125 17112703042881137029", "1100329 8 18408602591136911813", "11115154 58 17339522258547652695", "11227688 84 16682871464661794383", "11456790 92 18048886479581783579", "11578080 2 17844511396797486824", "12202916 173 17895478016994268817", "12440605 4 17901405685515635904", "12788726 201 17838070543238383591", "13140716 1 18339359768209110060", "13540713 5 18117005587795993020", "13692114 37 18273219673307465679", "14400156 266 18336836398293606028", "14400156 413 17325474997324105327", "14866123 147 18408315584042312002", "15264996 142 18260561047170592115", "15420108 30 18266176132825954499", "15475509 84 18051416463629787459", "19319366 153 17556314869330293401", "20028762 73 18271239426805724847", "20642791 105 18341050834578603323", "20642791 13 18338231682639024502", "21133410 90 17417528150446072099", "21304303 172 18340484594458927270", "21344244 78 17835507602871991114", "21583282 1 17313968418617348716", "22223350 30 18271237321960325313", "244849 19 17202787941831210398", "25019877 29 18130782318373587998", "25147074 1 18114467876731329884", "3493558 16 18338800125734142559", "4403749 210 18262791857173295188", "5104073 3 18267283474911879762", "6376802 137 17774998059765440891" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 69248, 10, -2 }, { 1424, 10, -2 }, { 589, 10, -2 }, { 17, 10, -1 }, { 1376, 10, -2 }, { 568, 10, -2 }, { -25, 10, -2 }, { -123, 10, -2 }, { -716, 10, -2 }, { -855, 10, -2 }, { 116, 10, -2 }, { -8, 10, -1 }, { -162, 10, -2 }, { -274, 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 { 1499955, 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 { 3794, 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, 14, 58, 23, 54, 48, 51, 26, 50, 33, 56, 31, 10, 64, 11, 42, 49, 63, 43, 57, 53, 13, 17, 66, 34, 61, 24, 40, 16, 62, 60, 59, 22, 47, 44, 55, 18, 39, 15, 37, 27, 32, 9, 35, 52, 65, 46, 25, 6, 41, 4, 29, 38, 2, 21, 20, 36, 19, 8, 45, 7, 5, 12, 30, 28, 3 } } } } }, 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 { "44", "1 -0.68", "10 0.18", "13 -0.19", "14 0.3", "15 -0.18", "16 0.27", "17 0.27", "18 0.37", "19 -0.2", "2 -0.57", "20 -0.2", "21 -0.33", "22 0.48", "24 -0.15", "25 0.28", "26 0.69", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.08", "31 0.06", "32 -0.04", "33 0.11", "34 0.28", "35 0.18", "36 0.18", "4 -0.02", "41 0.1", "5 -0.81", "50 0.1", "51 0.1", "52 0.1", "53 0.1", "55 0.27", "58 0.15", "59 0.15", "6 -0.66", "60 0.15", "61 0.37", "62 0.4", "7 0.03", "8 -0.49", "9 -0.41" } }, { 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 { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 7 cation", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 4 9 31 32 33 rings", "5 7 15 21 23 24 rings", "6 23 24 27 28 29 30 rings", "6 5 10 11 12 16 17 rings", "6 6 10 14 15 21 22 rings" } } }, count { heavy-atom 36, 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 } } }