PC-Compounds ::= { { id { id cid 60189953 }, 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 }, element { f, 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, 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, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 33, 33, 33 }, aid2 { 32, 18, 53, 19, 26, 33, 9, 10, 16, 12, 14, 19, 13, 17, 21, 9, 10, 11, 12, 34, 35, 36, 37, 13, 15, 38, 39, 14, 18, 40, 17, 20, 22, 41, 42, 23, 43, 44, 24, 25, 45, 46, 47, 48, 27, 28, 26, 49, 29, 50, 51, 26, 52, 30, 54, 31, 55, 56, 57, 58, 32, 59, 32, 60, 61, 62, 63 }, order { 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, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 18, bottom 13, below 40, 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 }, conformers { { x { { 76353, 10, -4 }, { -33553, 10, -4 }, { -26655, 10, -4 }, { 1053, 10, -4 }, { 15268, 10, -4 }, { -27352, 10, -4 }, { -27332, 10, -4 }, { -45, 10, -2 }, { 9682, 10, -4 }, { 2156, 10, -4 }, { -10651, 10, -4 }, { -14544, 10, -4 }, { -24353, 10, -4 }, { -34476, 10, -4 }, { -4914, 10, -4 }, { 25808, 10, -4 }, { -15699, 10, -4 }, { -42443, 10, -4 }, { -32309, 10, -4 }, { 8137, 10, -4 }, { -40649, 10, -4 }, { 39315, 10, -4 }, { -14018, 10, -4 }, { -45339, 10, -4 }, { 9943, 10, -4 }, { -982, 10, -4 }, { 46369, 10, -4 }, { 44774, 10, -4 }, { -49053, 10, -4 }, { 58882, 10, -4 }, { 57287, 10, -4 }, { 64341, 10, -4 }, { -10546, 10, -4 }, { 12999, 10, -4 }, { 11525, 10, -4 }, { 892, 10, -4 }, { -616, 10, -4 }, { -10817, 10, -4 }, { -16229, 10, -4 }, { -41443, 10, -4 }, { 25755, 10, -4 }, { 24517, 10, -4 }, { -47333, 10, -4 }, { -50128, 10, -4 }, { 16887, 10, -4 }, { -40569, 10, -4 }, { -47639, 10, -4 }, { -43644, 10, -4 }, { -22838, 10, -4 }, { -53219, 10, -4 }, { -44211, 10, -4 }, { 20046, 10, -4 }, { -38789, 10, -4 }, { 42218, 10, -4 }, { 39376, 10, -4 }, { -50401, 10, -4 }, { -58469, 10, -4 }, { -41402, 10, -4 }, { 64374, 10, -4 }, { 61539, 10, -4 }, { -7081, 10, -4 }, { -16371, 10, -4 }, { -16601, 10, -4 } }, y { { -1754, 10, -4 }, { -1909, 10, -4 }, { -42293, 10, -4 }, { 56662, 10, -4 }, { -12797, 10, -4 }, { -19984, 10, -4 }, { 17225, 10, -4 }, { -11439, 10, -4 }, { -12377, 10, -4 }, { -16782, 10, -4 }, { 2815, 10, -4 }, { -21031, 10, -4 }, { 3997, 10, -4 }, { -6893, 10, -4 }, { 15661, 10, -4 }, { -2143, 10, -3 }, { 24567, 10, -4 }, { -5663, 10, -4 }, { -31326, 10, -4 }, { 20942, 10, -4 }, { 22818, 10, -4 }, { -16174, 10, -4 }, { 38356, 10, -4 }, { -2973, 10, -3 }, { 34716, 10, -4 }, { 43279, 10, -4 }, { -7701, 10, -4 }, { -19775, 10, -4 }, { -42721, 10, -4 }, { -283, 10, -3 }, { -14906, 10, -4 }, { -6433, 10, -4 }, { 64911, 10, -4 }, { -3909, 10, -4 }, { -21506, 10, -4 }, { -27579, 10, -4 }, { -1171, 10, -3 }, { -31329, 10, -4 }, { -1848, 10, -3 }, { -6379, 10, -4 }, { -22496, 10, -4 }, { -31618, 10, -4 }, { -15091, 10, -4 }, { 2085, 10, -4 }, { 14561, 10, -4 }, { 31056, 10, -4 }, { 1528, 10, -3 }, { 26383, 10, -4 }, { 44598, 10, -4 }, { -26778, 10, -4 }, { -2203, 10, -3 }, { 38687, 10, -4 }, { -1137, 10, -4 }, { -4799, 10, -4 }, { -26365, 10, -4 }, { -50784, 10, -4 }, { -41579, 10, -4 }, { -45884, 10, -4 }, { 3773, 10, -4 }, { -17705, 10, -4 }, { 75216, 10, -4 }, { 64676, 10, -4 }, { 62455, 10, -4 } }, z { { 6928, 10, -4 }, { 26639, 10, -4 }, { -3903, 10, -4 }, { -495, 10, -3 }, { -4148, 10, -4 }, { 2711, 10, -4 }, { 258, 10, -4 }, { 3413, 10, -4 }, { 9483, 10, -4 }, { -9541, 10, -4 }, { 1948, 10, -4 }, { 10018, 10, -4 }, { 1945, 10, -4 }, { 3314, 10, -4 }, { 235, 10, -4 }, { -8334, 10, -4 }, { -764, 10, -4 }, { 16301, 10, -4 }, { -3819, 10, -4 }, { -661, 10, -4 }, { -834, 10, -4 }, { -4255, 10, -4 }, { -2537, 10, -4 }, { -11252, 10, -4 }, { -2433, 10, -4 }, { -3346, 10, -4 }, { -128, 10, -2 }, { 8066, 10, -4 }, { -17973, 10, -4 }, { -9026, 10, -4 }, { 11841, 10, -4 }, { 3295, 10, -4 }, { -582, 10, -3 }, { 15566, 10, -4 }, { 15301, 10, -4 }, { -11113, 10, -4 }, { -18847, 10, -4 }, { 9826, 10, -4 }, { 20527, 10, -4 }, { -5071, 10, -4 }, { -19268, 10, -4 }, { -4433, 10, -4 }, { 18964, 10, -4 }, { 1552, 10, -3 }, { 14, 10, -4 }, { -8012, 10, -4 }, { -4491, 10, -4 }, { 9051, 10, -4 }, { -3128, 10, -4 }, { -4254, 10, -4 }, { -18949, 10, -4 }, { -3073, 10, -4 }, { 34796, 10, -4 }, { -22416, 10, -4 }, { 14815, 10, -4 }, { -1068, 10, -3 }, { -23442, 10, -4 }, { -25148, 10, -4 }, { -15671, 10, -4 }, { 21434, 10, -4 }, { -7131, 10, -4 }, { 3453, 10, -4 }, { -14612, 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 "03966D0100000001" }, { 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 { 1023704, 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 { 6108, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10290309 65 18052263890684115118", "10411042 1 18338514260826159871", "10670039 82 18191609471150307382", "10675989 125 16607159089731230156", "10937287 8 17545319679468928260", "11059845 2 17687157822677893730", "11488393 25 17689159332576649691", "12788726 201 18189071827850656426", "13009979 54 17916034636584754899", "13140716 1 18190195515802440777", "13540713 5 17841730796442314419", "13757389 114 18268995297750784861", "13782708 43 17631745889729113310", "138480 1 15310690762596200740", "13911987 19 18046328748793235077", "14068700 675 18059005228719157767", "14394314 77 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18409729591051702652", "6036956 94 18188221926943874124", "6700243 42 17986421986433827070", "9981440 41 17688588264886443729" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6393, 10, -1 }, { 1205, 10, -2 }, { 737, 10, -2 }, { 132, 10, -2 }, { 2299, 10, -2 }, { 1189, 10, -2 }, { 37, 10, -2 }, { -1116, 10, -2 }, { 57, 10, -2 }, { -837, 10, -2 }, { -304, 10, -2 }, { -71, 10, -2 }, { -92, 10, -2 }, { -152, 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 { 1395413, 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 { 3527, 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, 25, 13, 23, 15, 20, 17, 12, 22, 3, 24, 14, 16, 5, 6, 21, 10, 19, 2, 4, 18, 9, 11, 7, 8 } } } } }, 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 { "39", "1 -0.19", "10 0.21", "11 -0.16", "12 0.3", "13 -0.33", "14 0.48", "16 0.41", "17 -0.15", "18 0.28", "19 0.57", "2 -0.68", "20 -0.15", "21 0.26", "22 -0.14", "23 -0.15", "24 0.06", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.19", "33 0.28", "4 -0.36", "45 0.15", "49 0.15", "5 -0.69", "52 0.15", "53 0.4", "54 0.15", "55 0.15", "59 0.15", "6 -0.66", "60 0.15", "7 0.05", "8 0.16", "9 0.21" } }, { 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 { 72, 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 { "12", "1 2 acceptor", "1 2 donor", "1 29 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 cation", "4 5 8 9 10 rings", "5 7 11 13 15 17 rings", "6 15 17 20 23 25 26 rings", "6 22 27 28 30 31 32 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 33, 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 } } }