PC-Compounds ::= { { id { id cid 646158 }, 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 }, element { s, 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, 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, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27 }, aid2 { 19, 25, 14, 18, 13, 18, 8, 13, 37, 16, 17, 23, 22, 27, 9, 10, 28, 11, 29, 30, 12, 31, 32, 12, 33, 34, 35, 36, 14, 15, 38, 21, 22, 18, 20, 19, 24, 20, 39, 26, 40, 41, 42, 43, 44, 25, 45, 46, 27, 47, 48 }, order { single, single, single, single, double, double, 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, double, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 2, top 13, bottom 15, below 38, 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 }, conformers { { x { { 59272, 10, -4 }, { 284, 10, -3 }, { -12221, 10, -4 }, { 4067, 10, -4 }, { -28409, 10, -4 }, { 32763, 10, -4 }, { -28658, 10, -4 }, { -35929, 10, -4 }, { -50547, 10, -4 }, { -31148, 10, -4 }, { -50782, 10, -4 }, { -38111, 10, -4 }, { -17105, 10, -4 }, { -11263, 10, -4 }, { -16885, 10, -4 }, { 23977, 10, -4 }, { 45255, 10, -4 }, { 957, 10, -3 }, { 4399, 10, -3 }, { 30181, 10, -4 }, { -15487, 10, -4 }, { -2341, 10, -3 }, { 302, 10, -2 }, { 58639, 10, -4 }, { 67143, 10, -4 }, { -20754, 10, -4 }, { -27188, 10, -4 }, { -35012, 10, -4 }, { -56577, 10, -4 }, { -54752, 10, -4 }, { -20265, 10, -4 }, { -34512, 10, -4 }, { -59818, 10, -4 }, { -50745, 10, -4 }, { -31651, 10, -4 }, { -40364, 10, -4 }, { -31387, 10, -4 }, { -13364, 10, -4 }, { 25782, 10, -4 }, { -10323, 10, -4 }, { -24749, 10, -4 }, { 23638, 10, -4 }, { 39559, 10, -4 }, { 25528, 10, -4 }, { 61887, 10, -4 }, { 77891, 10, -4 }, { -19832, 10, -4 }, { -31464, 10, -4 } }, y { { -13216, 10, -4 }, { -7225, 10, -4 }, { 4555, 10, -4 }, { 15394, 10, -4 }, { 9503, 10, -4 }, { 13112, 10, -4 }, { -3919, 10, -3 }, { 19058, 10, -4 }, { 19611, 10, -4 }, { 33311, 10, -4 }, { 29006, 10, -4 }, { 37509, 10, -4 }, { 3001, 10, -4 }, { -67, 10, -2 }, { -20619, 10, -4 }, { 2861, 10, -4 }, { 7852, 10, -4 }, { 4682, 10, -4 }, { -5579, 10, -4 }, { -8956, 10, -4 }, { -27246, 10, -4 }, { -2676, 10, -3 }, { 2708, 10, -3 }, { 12534, 10, -4 }, { 2005, 10, -4 }, { -40053, 10, -4 }, { -4553, 10, -3 }, { 16403, 10, -4 }, { 23978, 10, -4 }, { 979, 10, -3 }, { 34206, 10, -4 }, { 39805, 10, -4 }, { 35189, 10, -4 }, { 23281, 10, -4 }, { 35489, 10, -4 }, { 48221, 10, -4 }, { 7766, 10, -4 }, { -3091, 10, -4 }, { -18763, 10, -4 }, { -22778, 10, -4 }, { -21932, 10, -4 }, { 30917, 10, -4 }, { 32714, 10, -4 }, { 28017, 10, -4 }, { 22765, 10, -4 }, { 2459, 10, -4 }, { -45583, 10, -4 }, { -55491, 10, -4 } }, z { { -4166, 10, -4 }, { 2797, 10, -4 }, { -16986, 10, -4 }, { 6383, 10, -4 }, { -1048, 10, -4 }, { 2975, 10, -4 }, { 1224, 10, -3 }, { -8802, 10, -4 }, { -4523, 10, -4 }, { -6333, 10, -4 }, { 7523, 10, -4 }, { 6582, 10, -4 }, { -5814, 10, -4 }, { 4371, 10, -4 }, { 2677, 10, -4 }, { 2216, 10, -4 }, { 788, 10, -4 }, { 4043, 10, -4 }, { -1287, 10, -4 }, { -379, 10, -4 }, { -933, 10, -3 }, { 1309, 10, -3 }, { 5538, 10, -4 }, { 137, 10, -4 }, { -2492, 10, -4 }, { -10592, 10, -4 }, { 39, 10, -3 }, { -19388, 10, -4 }, { -1258, 10, -3 }, { -2135, 10, -4 }, { -5581, 10, -4 }, { -1451, 10, -3 }, { 7521, 10, -4 }, { 16869, 10, -4 }, { 15207, 10, -4 }, { 662, 10, -3 }, { 8509, 10, -4 }, { 14528, 10, -4 }, { -1527, 10, -4 }, { -17768, 10, -4 }, { 22713, 10, -4 }, { -2315, 10, -4 }, { 5462, 10, -4 }, { 15374, 10, -4 }, { 1474, 10, -4 }, { -3555, 10, -4 }, { -1987, 10, -3 }, { -77, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0009DC0E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 49413, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45875, 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 { "10254770 206 17687173198519589874", "10411042 1 17905046203144478627", "10675989 125 17694223262132094308", "10906281 52 17987530229719656060", "11014199 57 18190742131742105716", "11101153 10 17827643874683674156", "11115154 58 17979335784860731807", "11405975 8 18408316709945677184", "11991303 11 18260832574923273831", "12107183 9 18190732034811991826", "12160290 23 18047438323397126183", "12293681 160 17702095872629440977", "12549972 3 17917131910075121072", "12643181 29 18339365155074370198", "12788726 201 18263628714872030003", "12954195 1 18341043090863188975", "13135754 10 17532111512646151363", "13690498 29 18196952165194582806", "14251757 5 18413106160536156360", "14713325 29 18409731793963464059", "14790565 3 18122624950922615456", "14856354 85 16226346823521072064", "15042514 8 18264492952660007547", "15064986 266 18411985792794799086", "15131766 46 14781552381088493118", "15183329 4 18270115696005169644", "15230672 131 18263649459991642654", "15361156 5 18118416265641330130", "15927050 60 18339078177437743399", "16628084 112 17544762231706398966", "1813 80 17691987259255746319", "19301676 85 17766010402444345878", "20101258 96 18193842775943310755", "20286276 3 18338801238251724812", "21033648 29 18263910064730738428", "21065198 57 18411135870554538648", "21133410 171 17258997278373320878", "21307412 95 17915480302594186302", "22224240 67 18336551496118108921", "23559900 14 18343295960593073408", "283562 15 18117270565429143578", "3610482 184 17822307794498079164", "3759504 43 18410573942502497637", "4058900 60 18049729516419060265", "4073 2 18410290333644394216", "4258327 124 17749400307362029133", "44062 13 18410576201993217262", "4408954 64 16375839873666614723", "4409770 3 18411703210075306683", "5104073 3 18334565885455260912", "513202 73 18263934400299943379", "59755656 520 18337105670745962757", "6700243 42 17767445544031647724", "7399639 24 17623839537229932136", "77188 2 17761775470215876431", "79837 15 18410297974048309481" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52695, 10, -2 }, { 132, 10, -1 }, { 552, 10, -2 }, { 103, 10, -2 }, { 1797, 10, -2 }, { 453, 10, -2 }, { 7, 10, -2 }, { -774, 10, -2 }, { 55, 10, -2 }, { -1038, 10, -2 }, { -47, 10, -2 }, { -82, 10, -2 }, { 32, 10, -2 }, { 71, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1138131, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2931, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 52, 191, 305, 9, 183, 180, 248, 279, 149, 32, 82, 310, 210, 260, 66, 193, 211, 259, 203, 339, 39, 107, 174, 336, 208, 317, 227, 62, 330, 286, 43, 157, 225, 331, 309, 81, 311, 73, 192, 164, 324, 189, 265, 116, 185, 182, 140, 254, 292, 250, 50, 290, 26, 256, 159, 202, 223, 179, 93, 231, 301, 148, 59, 136, 172, 100, 61, 42, 98, 298, 163, 67, 306, 63, 257, 126, 134, 138, 267, 54, 239, 84, 289, 295, 255, 276, 64, 269, 130, 264, 332, 235, 92, 44, 270, 38, 334, 133, 212, 222, 105, 160, 96, 291, 72, 274, 216, 178, 155, 278, 108, 146, 171, 132, 144, 29, 237, 284, 8, 253, 153, 139, 129, 16, 113, 261, 123, 323, 60, 131, 296, 337, 94, 285, 19, 304, 194, 294, 71, 99, 101, 4, 228, 103, 110, 135, 85, 316, 120, 177, 297, 242, 20, 215, 307, 109, 7, 329, 173, 80, 299, 14, 327, 262, 197, 321, 205, 91, 158, 58, 338, 273, 263, 46, 198, 70, 175, 152, 69, 117, 229, 21, 238, 169, 154, 12, 275, 245, 147, 204, 196, 322, 143, 268, 2, 246, 104, 315, 37, 162, 76, 127, 145, 240, 112, 302, 90, 325, 272, 122, 282, 125, 199, 232, 184, 11, 249, 28, 141, 34, 31, 219, 114, 53, 195, 251, 97, 230, 68, 258, 27, 23, 22, 209, 56, 17, 220, 234, 111, 187, 252, 106, 47, 176, 121, 224, 243, 24, 206, 33, 102, 281, 88, 308, 89, 244, 25, 40, 326, 201, 207, 200, 168, 328, 319, 188, 36, 45, 48, 313, 226, 75, 15, 83, 57, 35, 318, 79, 118, 217, 18, 283, 288, 142, 74, 5, 303, 214, 3, 320, 10, 95, 213, 51, 280, 312, 293, 170, 77, 119, 221, 167, 30, 49, 41, 150, 277, 335, 128, 137, 287, 314, 333, 218, 181, 156, 190, 340, 115, 87, 6, 78, 236, 271, 151, 186, 300, 247, 65, 166, 124, 55, 233, 165, 161, 241, 13, 86, 266 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.11", "13 0.57", "14 0.48", "15 -0.14", "16 -0.24", "17 -0.05", "18 0.81", "19 0.08", "2 -0.43", "20 -0.16", "21 -0.15", "22 0.16", "23 0.26", "24 -0.16", "25 -0.11", "26 -0.15", "27 0.16", "3 -0.57", "37 0.37", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.73", "6 -0.04", "7 -0.62", "8 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 cation", "1 7 acceptor", "5 1 17 19 24 25 rings", "5 6 16 17 19 20 rings", "5 8 9 10 11 12 rings", "6 7 15 21 22 26 27 rings" } } }, count { heavy-atom 27, 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 } } }