PC-Compounds ::= { { id { id cid 60190183 }, 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 }, element { o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 19, 21, 22, 22, 23, 23, 23, 24, 24, 24, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 22, 63, 20, 25, 31, 35, 12, 17, 25, 14, 15, 20, 16, 21, 48, 25, 32, 62, 10, 11, 12, 13, 14, 36, 37, 15, 38, 39, 40, 41, 16, 18, 42, 43, 44, 45, 17, 22, 46, 21, 28, 20, 23, 24, 47, 29, 49, 50, 26, 51, 52, 27, 53, 54, 27, 55, 56, 57, 58, 30, 59, 31, 60, 31, 61, 33, 34, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, order { 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, single, single, double, 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, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 5, top 22, bottom 16, below 46, 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 }, conformers { { x { { -35859, 10, -4 }, { 41161, 10, -4 }, { 18172, 10, -4 }, { -58499, 10, -4 }, { -2466, 10, -4 }, { 25069, 10, -4 }, { -35615, 10, -4 }, { -789, 10, -4 }, { -21, 10, -4 }, { 5068, 10, -4 }, { 6615, 10, -4 }, { 3822, 10, -4 }, { -15146, 10, -4 }, { 13987, 10, -4 }, { 2164, 10, -3 }, { -22452, 10, -4 }, { -1735, 10, -3 }, { -2444, 10, -3 }, { 48767, 10, -4 }, { 38097, 10, -4 }, { -37132, 10, -4 }, { -22648, 10, -4 }, { 60391, 10, -4 }, { 54649, 10, -4 }, { 5851, 10, -4 }, { 70893, 10, -4 }, { 69662, 10, -4 }, { -23443, 10, -4 }, { -48744, 10, -4 }, { -34962, 10, -4 }, { -47428, 10, -4 }, { 6279, 10, -4 }, { -1988, 10, -4 }, { 9837, 10, -4 }, { -70983, 10, -4 }, { 11017, 10, -4 }, { -322, 10, -3 }, { 1947, 10, -4 }, { 4793, 10, -4 }, { 14699, 10, -4 }, { 377, 10, -4 }, { 17779, 10, -4 }, { 8421, 10, -4 }, { 25151, 10, -4 }, { 27025, 10, -4 }, { -20877, 10, -4 }, { 45063, 10, -4 }, { -43138, 10, -4 }, { -22661, 10, -4 }, { -16642, 10, -4 }, { 64447, 10, -4 }, { 57771, 10, -4 }, { 5046, 10, -3 }, { 52597, 10, -4 }, { 68546, 10, -4 }, { 80933, 10, -4 }, { 74675, 10, -4 }, { 7411, 10, -3 }, { -13868, 10, -4 }, { -58137, 10, -4 }, { -34064, 10, -4 }, { -10866, 10, -4 }, { -39026, 10, -4 }, { 156, 10, -2 }, { 3452, 10, -4 }, { -4354, 10, -4 }, { -1148, 10, -3 }, { 15365, 10, -4 }, { 16076, 10, -4 }, { 842, 10, -4 }, { -78685, 10, -4 }, { -73549, 10, -4 }, { -71216, 10, -4 } }, y { { -3241, 10, -3 }, { 33257, 10, -4 }, { -31616, 10, -4 }, { 36868, 10, -4 }, { -21595, 10, -4 }, { 18466, 10, -4 }, { -5142, 10, -4 }, { -42934, 10, -4 }, { 3673, 10, -4 }, { 15449, 10, -4 }, { 4103, 10, -4 }, { -9639, 10, -4 }, { 3671, 10, -4 }, { 25334, 10, -4 }, { 6785, 10, -4 }, { -807, 10, -3 }, { -21949, 10, -4 }, { 14171, 10, -4 }, { 15588, 10, -4 }, { 23298, 10, -4 }, { 8332, 10, -4 }, { -27833, 10, -4 }, { 24756, 10, -4 }, { 4843, 10, -4 }, { -32021, 10, -4 }, { 22365, 10, -4 }, { 7483, 10, -4 }, { 28074, 10, -4 }, { 15659, 10, -4 }, { 35535, 10, -4 }, { 29399, 10, -4 }, { -54444, 10, -4 }, { -67097, 10, -4 }, { -52351, 10, -4 }, { 29993, 10, -4 }, { 11517, 10, -4 }, { 20883, 10, -4 }, { 12033, 10, -4 }, { -5194, 10, -4 }, { -10798, 10, -4 }, { -9343, 10, -4 }, { 32867, 10, -4 }, { 307, 10, -2 }, { 8529, 10, -4 }, { -1881, 10, -4 }, { -27893, 10, -4 }, { 1115, 10, -3 }, { -11893, 10, -4 }, { -2051, 10, -3 }, { -36448, 10, -4 }, { 21593, 10, -4 }, { 35343, 10, -4 }, { 5415, 10, -4 }, { -5238, 10, -4 }, { 28114, 10, -4 }, { 25154, 10, -4 }, { 178, 10, -3 }, { 4608, 10, -4 }, { 33144, 10, -4 }, { 10285, 10, -4 }, { 46241, 10, -4 }, { -43129, 10, -4 }, { -36148, 10, -4 }, { -55589, 10, -4 }, { -75911, 10, -4 }, { -68607, 10, -4 }, { -6652, 10, -3 }, { -60937, 10, -4 }, { -43441, 10, -4 }, { -50977, 10, -4 }, { 37449, 10, -4 }, { 25574, 10, -4 }, { 22645, 10, -4 } }, z { { 16986, 10, -4 }, { 7459, 10, -4 }, { 2319, 10, -4 }, { -8239, 10, -4 }, { 6133, 10, -4 }, { -523, 10, -4 }, { 1571, 10, -4 }, { -3949, 10, -4 }, { 476, 10, -3 }, { 13615, 10, -4 }, { -9285, 10, -4 }, { 12124, 10, -4 }, { 3079, 10, -4 }, { 6094, 10, -4 }, { -8678, 10, -4 }, { 3759, 10, -4 }, { 609, 10, -3 }, { 94, 10, -4 }, { -6289, 10, -4 }, { 866, 10, -4 }, { -688, 10, -4 }, { 19163, 10, -4 }, { -10135, 10, -4 }, { 2926, 10, -4 }, { 1552, 10, -4 }, { 618, 10, -4 }, { 3348, 10, -4 }, { -2137, 10, -4 }, { -3441, 10, -4 }, { -4901, 10, -4 }, { -5523, 10, -4 }, { -9096, 10, -4 }, { -7172, 10, -4 }, { -23758, 10, -4 }, { -8741, 10, -4 }, { 21975, 10, -4 }, { 18296, 10, -4 }, { -15298, 10, -4 }, { -14818, 10, -4 }, { 12544, 10, -4 }, { 22555, 10, -4 }, { 13079, 10, -4 }, { -1651, 10, -4 }, { -18902, 10, -4 }, { -4717, 10, -4 }, { -2388, 10, -4 }, { -15543, 10, -4 }, { 1488, 10, -4 }, { 27313, 10, -4 }, { 22275, 10, -4 }, { -19834, 10, -4 }, { -11053, 10, -4 }, { 13047, 10, -4 }, { -834, 10, -4 }, { 9649, 10, -4 }, { -2706, 10, -4 }, { -4564, 10, -4 }, { 12919, 10, -4 }, { -1742, 10, -4 }, { -3849, 10, -4 }, { -6576, 10, -4 }, { -4686, 10, -4 }, { 25385, 10, -4 }, { -3432, 10, -4 }, { -10723, 10, -4 }, { 3418, 10, -4 }, { -12617, 10, -4 }, { -2771, 10, -3 }, { -25054, 10, -4 }, { -29864, 10, -4 }, { -10976, 10, -4 }, { 948, 10, -4 }, { -1686, 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 "03966DE700000001" }, { 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 { 896709, 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 { 71223, 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 { "10165383 225 18335137558139912117", "10290309 65 18341630230394544990", "10411042 1 17685220865046449211", "10483366 6 18053370278940193639", "10675989 125 18049444733990561888", "10864689 126 18267596715472720302", "10940486 97 18118128198190910492", "11297010 23 18265882575879614805", "11513181 2 18343018883394576502", "11763715 3 17326906578035956236", "12107183 9 18042113281515924640", "12788726 201 17537742244482459044", "13540713 4 18043265548395321609", "13690498 29 17763202619371246324", "13692114 37 18339060662623478545", "13757389 114 18192160501847276316", "140371 6 17980482256731928842", "14659021 117 17910096238511836796", "14713325 29 18187933944647409379", "14955137 171 17186464347386973521", "15230672 131 18334577933117989802", "15361156 5 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520 18187638103058600885", "6636735 143 17914589861689952040", "6669772 16 18340488850902769797", "6700243 42 17404912439928686780", "9981440 41 18408609171010829259" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67688, 10, -2 }, { 1351, 10, -2 }, { 825, 10, -2 }, { 13, 10, -1 }, { 975, 10, -2 }, { 1698, 10, -2 }, { 3, 10, -2 }, { -2189, 10, -2 }, { 241, 10, -2 }, { -238, 10, -2 }, { 325, 10, -2 }, { -26, 10, -2 }, { 124, 10, -2 }, { 262, 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 { 1450417, 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 { 3733, 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, 48, 40, 8, 50, 21, 34, 14, 18, 25, 24, 42, 35, 6, 17, 44, 11, 45, 43, 13, 28, 22, 49, 4, 30, 23, 46, 16, 52, 7, 10, 9, 27, 20, 19, 29, 36, 33, 37, 51, 26, 5, 31, 47, 2, 3, 15, 32, 12, 41, 39, 38 } } } } }, 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 { "32", "1 -0.68", "12 0.3", "13 -0.18", "14 0.3", "15 0.3", "16 -0.33", "17 0.48", "19 0.06", "2 -0.57", "20 0.57", "21 -0.15", "22 0.28", "25 0.69", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.08", "32 0.3", "35 0.28", "4 -0.36", "48 0.27", "5 -0.66", "59 0.15", "6 -0.66", "60 0.15", "61 0.15", "62 0.37", "63 0.4", "7 0.03", "8 -0.73", "9 0.18" } }, { 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 { 96, 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 4 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "3 32 33 34 hydrophobe", "5 19 23 24 26 27 rings", "5 7 13 16 18 21 rings", "6 18 21 28 29 30 31 rings", "6 5 9 12 13 16 17 rings", "6 6 9 10 11 14 15 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 2 } } }