PC-Compounds ::= { { id { id cid 72678251 }, 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, 34, 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, 64, 65, 35, 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 16, bottom 22, below 46, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 50676, 10, -4 }, { -48445, 10, -4 }, { 17319, 10, -4 }, { 2075, 10, -4 }, { 21405, 10, -4 }, { -27215, 10, -4 }, { 25575, 10, -4 }, { 35806, 10, -4 }, { -658, 10, -4 }, { -10765, 10, -4 }, { -8369, 10, -4 }, { 9396, 10, -4 }, { 7388, 10, -4 }, { -20405, 10, -4 }, { -18299, 10, -4 }, { 21093, 10, -4 }, { 29979, 10, -4 }, { 3364, 10, -4 }, { -47372, 10, -4 }, { -4115, 10, -3 }, { 14991, 10, -4 }, { 39857, 10, -4 }, { -61117, 10, -4 }, { -49728, 10, -4 }, { 2434, 10, -3 }, { -71011, 10, -4 }, { -64599, 10, -4 }, { -8976, 10, -4 }, { 14904, 10, -4 }, { -9222, 10, -4 }, { 2565, 10, -4 }, { 40239, 10, -4 }, { 49676, 10, -4 }, { 14501, 10, -4 }, { 62181, 10, -4 }, { -16839, 10, -4 }, { -5464, 10, -4 }, { -1375, 10, -4 }, { -14007, 10, -4 }, { 13108, 10, -4 }, { 4493, 10, -4 }, { -27657, 10, -4 }, { -15153, 10, -4 }, { -1314, 10, -3 }, { -23552, 10, -4 }, { 35413, 10, -4 }, { -4151, 10, -3 }, { 35212, 10, -4 }, { 43939, 10, -4 }, { 35279, 10, -4 }, { -62567, 10, -4 }, { -62698, 10, -4 }, { -4712, 10, -3 }, { -43664, 10, -4 }, { -71924, 10, -4 }, { -80967, 10, -4 }, { -66276, 10, -4 }, { -68608, 10, -4 }, { -18372, 10, -4 }, { 24407, 10, -4 }, { -18783, 10, -4 }, { 41988, 10, -4 }, { 56865, 10, -4 }, { 45264, 10, -4 }, { 31529, 10, -4 }, { 4448, 10, -3 }, { 52624, 10, -4 }, { 20986, 10, -4 }, { 19469, 10, -4 }, { 12251, 10, -4 }, { 67565, 10, -4 }, { 59758, 10, -4 }, { 68931, 10, -4 } }, y { { -6131, 10, -4 }, { 12623, 10, -4 }, { 3724, 10, -3 }, { -64315, 10, -4 }, { 14834, 10, -4 }, { 15315, 10, -4 }, { -21934, 10, -4 }, { 27317, 10, -4 }, { 2737, 10, -4 }, { 352, 10, -4 }, { 7255, 10, -4 }, { 13864, 10, -4 }, { -9795, 10, -4 }, { 12052, 10, -4 }, { 18604, 10, -4 }, { -9321, 10, -4 }, { 27, 10, -2 }, { -23358, 10, -4 }, { 18698, 10, -4 }, { 15281, 10, -4 }, { -30691, 10, -4 }, { 2244, 10, -4 }, { 25098, 10, -4 }, { 5976, 10, -4 }, { 27181, 10, -4 }, { 13769, 10, -4 }, { 5894, 10, -4 }, { -30218, 10, -4 }, { -44429, 10, -4 }, { -43953, 10, -4 }, { -5095, 10, -3 }, { 3918, 10, -3 }, { 47678, 10, -4 }, { -70916, 10, -4 }, { 40118, 10, -4 }, { -8522, 10, -4 }, { -1694, 10, -4 }, { 10262, 10, -4 }, { -1272, 10, -4 }, { 11628, 10, -4 }, { 23604, 10, -4 }, { 9479, 10, -4 }, { 21044, 10, -4 }, { 27918, 10, -4 }, { 20401, 10, -4 }, { 2628, 10, -4 }, { 26126, 10, -4 }, { -24428, 10, -4 }, { 12205, 10, -4 }, { -1554, 10, -4 }, { 29898, 10, -4 }, { 32808, 10, -4 }, { -3061, 10, -4 }, { 5923, 10, -4 }, { 7539, 10, -4 }, { 17444, 10, -4 }, { 10984, 10, -4 }, { -425, 10, -3 }, { -25022, 10, -4 }, { -49269, 10, -4 }, { -49123, 10, -4 }, { 19334, 10, -4 }, { -6234, 10, -4 }, { 35841, 10, -4 }, { 45128, 10, -4 }, { 51262, 10, -4 }, { 56518, 10, -4 }, { -70536, 10, -4 }, { -67106, 10, -4 }, { -81473, 10, -4 }, { 36224, 10, -4 }, { 31734, 10, -4 }, { 46797, 10, -4 } }, z { { -10405, 10, -4 }, { -17167, 10, -4 }, { 1549, 10, -4 }, { 6638, 10, -4 }, { -3158, 10, -4 }, { -812, 10, -3 }, { 637, 10, -4 }, { 10863, 10, -4 }, { -7093, 10, -4 }, { -18653, 10, -4 }, { 5618, 10, -4 }, { -11717, 10, -4 }, { -3943, 10, -4 }, { -20648, 10, -4 }, { 3046, 10, -4 }, { -2085, 10, -4 }, { -2382, 10, -4 }, { -1506, 10, -4 }, { 5616, 10, -4 }, { -7579, 10, -4 }, { 1113, 10, -4 }, { -14026, 10, -4 }, { 3604, 10, -4 }, { 13835, 10, -4 }, { 2992, 10, -4 }, { 593, 10, -3 }, { 17213, 10, -4 }, { -1046, 10, -4 }, { 3827, 10, -4 }, { 1666, 10, -4 }, { 4016, 10, -4 }, { 17836, 10, -4 }, { 9413, 10, -4 }, { 8962, 10, -4 }, { 5153, 10, -4 }, { -16643, 10, -4 }, { -2804, 10, -3 }, { 13521, 10, -4 }, { 9644, 10, -4 }, { -21813, 10, -4 }, { -12436, 10, -4 }, { -28436, 10, -4 }, { -2404, 10, -3 }, { 493, 10, -4 }, { 12404, 10, -4 }, { 7111, 10, -4 }, { 11041, 10, -4 }, { 239, 10, -3 }, { -16053, 10, -4 }, { -23226, 10, -4 }, { -6125, 10, -4 }, { 1126, 10, -3 }, { 8193, 10, -4 }, { 22956, 10, -4 }, { -3041, 10, -4 }, { 8575, 10, -4 }, { 26781, 10, -4 }, { 18036, 10, -4 }, { -2651, 10, -4 }, { 5714, 10, -4 }, { 196, 10, -3 }, { 11296, 10, -4 }, { -17904, 10, -4 }, { 26978, 10, -4 }, { 20793, 10, -4 }, { 448, 10, -4 }, { 15183, 10, -4 }, { 143, 10, -4 }, { 17949, 10, -4 }, { 10804, 10, -4 }, { 13852, 10, -4 }, { -1452, 10, -4 }, { -294, 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 "0454FB6B00000001" }, { 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 { 824176, 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 { "10074138 170 17908402994620851217", "10165383 225 18261406533178899732", "10985338 8 17240779349572964844", "1100329 8 18412540999127985126", "11014199 57 17113540316158042347", "11578080 2 18268718392962259384", "12788726 201 17693631007300158767", "13140716 1 18411693305390221804", "13540713 4 17841730783589002700", "13583140 156 18267020545245984429", "13692114 37 18335703905438279955", "13726171 33 17904768035820632760", "13955234 65 18339642222723032033", "140371 6 16609130509272129895", "14150022 121 17258206896852800384", "14790565 3 18262817266278186559", "15351339 4 17762862810123406839", "15775530 1 18052829327903226988", "15878777 1 16263697344900644365", "15927050 60 18270116945634554334", "16114785 44 18125439967157133339", "17980427 26 18269819969841557957", "18393751 57 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"Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67688, 10, -2 }, { 1241, 10, -2 }, { 907, 10, -2 }, { 147, 10, -2 }, { 1499, 10, -2 }, { 1743, 10, -2 }, { -3, 10, -1 }, { -1986, 10, -2 }, { 412, 10, -2 }, { -1098, 10, -2 }, { 453, 10, -2 }, { 62, 10, -2 }, { -81, 10, -2 }, { 164, 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 { 144791, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3746, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 30, 37, 63, 49, 58, 16, 13, 53, 68, 71, 55, 4, 15, 51, 18, 45, 14, 22, 40, 36, 60, 12, 34, 57, 66, 8, 70, 46, 41, 28, 32, 56, 29, 9, 21, 54, 33, 69, 62, 6, 50, 3, 44, 65, 24, 19, 47, 61, 20, 43, 11, 2, 23, 48, 38, 31, 5, 35, 17, 64, 25, 52, 39, 27, 67, 59, 26, 42, 10, 7 } } } } }, 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", "34 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 { 106, 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 35 hydrophobe", "1 4 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "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 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }