PC-Compound ::= { id { id cid 3573217 }, 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 }, element { o, o, 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, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 8, 16, 27, 8, 10, 11, 12, 15, 19, 6, 7, 8, 29, 9, 30, 31, 14, 32, 33, 13, 34, 35, 12, 36, 37, 16, 38, 39, 17, 18, 40, 41, 42, 43, 44, 21, 45, 46, 47, 48, 20, 49, 51, 52, 53, 20, 50, 54, 22, 23, 24, 55, 25, 56, 26, 28, 26, 57, 58, 59, 60, 61, 62, 63, 64 }, order { 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, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 29, 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 }, conformers { { x { { 35122, 10, -4 }, { 45845, 10, -4 }, { 23222, 10, -4 }, { -8743, 10, -4 }, { 117, 10, -2 }, { 9887, 10, -4 }, { 1187, 10, -3 }, { 24365, 10, -4 }, { -4237, 10, -4 }, { 10518, 10, -4 }, { 34614, 10, -4 }, { 3455, 10, -4 }, { -4955, 10, -4 }, { 12715, 10, -4 }, { -16338, 10, -4 }, { 41491, 10, -4 }, { 727, 10, -3 }, { -18824, 10, -4 }, { -12769, 10, -4 }, { -2995, 10, -4 }, { -25621, 10, -4 }, { -3331, 10, -3 }, { -26542, 10, -4 }, { -41919, 10, -4 }, { -35149, 10, -4 }, { -42839, 10, -4 }, { 52319, 10, -4 }, { -50153, 10, -4 }, { 2962, 10, -4 }, { 12537, 10, -4 }, { 17104, 10, -4 }, { 2774, 10, -4 }, { 20342, 10, -4 }, { -11384, 10, -4 }, { -7157, 10, -4 }, { 4246, 10, -4 }, { 12563, 10, -4 }, { 31421, 10, -4 }, { 41748, 10, -4 }, { -2371, 10, -4 }, { 2363, 10, -4 }, { 22033, 10, -4 }, { 12283, 10, -4 }, { 4337, 10, -4 }, { -22182, 10, -4 }, { -9343, 10, -4 }, { 50124, 10, -4 }, { 34593, 10, -4 }, { 16393, 10, -4 }, { -22123, 10, -4 }, { -2158, 10, -3 }, { -19102, 10, -4 }, { -26365, 10, -4 }, { -3229, 10, -4 }, { -3306, 10, -3 }, { -20603, 10, -4 }, { -35859, 10, -4 }, { -49511, 10, -4 }, { 61182, 10, -4 }, { 45438, 10, -4 }, { 55466, 10, -4 }, { -59247, 10, -4 }, { -44543, 10, -4 }, { -53042, 10, -4 } }, y { { -5007, 10, -4 }, { -6432, 10, -4 }, { 6384, 10, -4 }, { 25031, 10, -4 }, { -10138, 10, -4 }, { -23003, 10, -4 }, { -13193, 10, -4 }, { -2666, 10, -4 }, { -28985, 10, -4 }, { 9175, 10, -4 }, { 138, 10, -2 }, { 20307, 10, -4 }, { -41891, 10, -4 }, { -542, 10, -4 }, { 20214, 10, -4 }, { 6205, 10, -4 }, { 27517, 10, -4 }, { -48096, 10, -4 }, { 35153, 10, -4 }, { 36909, 10, -4 }, { 9051, 10, -4 }, { 10151, 10, -4 }, { -2393, 10, -4 }, { -194, 10, -4 }, { -12738, 10, -4 }, { -11638, 10, -4 }, { -13964, 10, -4 }, { 985, 10, -4 }, { -3746, 10, -4 }, { -21019, 10, -4 }, { -30523, 10, -4 }, { -18586, 10, -4 }, { -19703, 10, -4 }, { -21671, 10, -4 }, { -31142, 10, -4 }, { 25, 10, -3 }, { 12012, 10, -4 }, { 23727, 10, -4 }, { 15212, 10, -4 }, { -39813, 10, -4 }, { -49121, 10, -4 }, { 4928, 10, -4 }, { -3136, 10, -4 }, { 6164, 10, -4 }, { 28589, 10, -4 }, { 17161, 10, -4 }, { 11949, 10, -4 }, { 4696, 10, -4 }, { 26313, 10, -4 }, { 40363, 10, -4 }, { -50576, 10, -4 }, { -57309, 10, -4 }, { -41268, 10, -4 }, { 44185, 10, -4 }, { 19025, 10, -4 }, { -3381, 10, -4 }, { -21651, 10, -4 }, { -19768, 10, -4 }, { -8677, 10, -4 }, { -15944, 10, -4 }, { -2352, 10, -3 }, { 6714, 10, -4 }, { 6, 10, -1 }, { -8861, 10, -4 } }, z { { -14585, 10, -4 }, { 13293, 10, -4 }, { 1642, 10, -4 }, { 5278, 10, -4 }, { -13453, 10, -4 }, { -5086, 10, -4 }, { -28578, 10, -4 }, { -8964, 10, -4 }, { -5436, 10, -4 }, { 831, 10, -3 }, { 6941, 10, -4 }, { 1192, 10, -4 }, { 2752, 10, -4 }, { -37044, 10, -4 }, { 16605, 10, -4 }, { 18139, 10, -4 }, { -9907, 10, -4 }, { 2167, 10, -4 }, { -304, 10, -3 }, { -12585, 10, -4 }, { 12645, 10, -4 }, { 1059, 10, -4 }, { 20566, 10, -4 }, { -2605, 10, -4 }, { 16901, 10, -4 }, { 5316, 10, -4 }, { 23458, 10, -4 }, { -14983, 10, -4 }, { -11909, 10, -4 }, { 5378, 10, -4 }, { -8548, 10, -4 }, { -31431, 10, -4 }, { -31053, 10, -4 }, { -1512, 10, -4 }, { -15767, 10, -4 }, { 869, 10, -3 }, { 187, 10, -2 }, { 10292, 10, -4 }, { -1263, 10, -4 }, { 13201, 10, -4 }, { -1034, 10, -4 }, { -3536, 10, -3 }, { -47672, 10, -4 }, { -34887, 10, -4 }, { 20603, 10, -4 }, { 24454, 10, -4 }, { 2169, 10, -3 }, { 26523, 10, -4 }, { -15583, 10, -4 }, { -1484, 10, -4 }, { -8132, 10, -4 }, { 8068, 10, -4 }, { 6188, 10, -4 }, { -20575, 10, -4 }, { -5164, 10, -4 }, { 29612, 10, -4 }, { 23067, 10, -4 }, { 2583, 10, -4 }, { 27097, 10, -4 }, { 31733, 10, -4 }, { 19179, 10, -4 }, { -12916, 10, -4 }, { -22943, 10, -4 }, { -18815, 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 "003685E100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 512522, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40597, 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 { "12156800 1 14570093956942332155", "12166972 35 16950567687911497491", "12363563 72 18261403260071071305", "12422481 6 17917701371467994126", "12553582 1 18190201030355715529", "12596599 1 17201663064089829399", "12597179 24 17686597075040790172", "12633257 1 18123483923392275787", "13583140 156 17532942820318470953", "14114207 22 16808386437683973987", "14178342 30 18197511640045104129", "16728300 4 17823396233099695795", "17980427 23 17386862616587137716", "17980427 26 15882608406311651948", "20600515 1 18340766052054821608", "20691752 17 18341066124413867239", "20764821 26 17981069688278661303", "21304304 249 18412821391393434514", "3027735 51 18266451002279951377", "3052486 1 18194694876159725478", "3380486 77 18408040731967974905", "3797600 57 13830128412353465797", "463206 1 17987230222359697791", "469060 322 17983822736360711164", "5171179 24 17838608964460289710", "6287921 2 16988302896864584645", "66674814 147 18125130940386965759" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55453, 10, -2 }, { 819, 10, -2 }, { 485, 10, -2 }, { 264, 10, -2 }, { 128, 10, -2 }, { 277, 10, -2 }, { 162, 10, -2 }, { 192, 10, -2 }, { -416, 10, -2 }, { -205, 10, -2 }, { 38, 10, -2 }, { 183, 10, -2 }, { 36, 10, -2 }, { 6, 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 { 1125705, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3226, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 155, 158, 253, 222, 66, 184, 87, 215, 179, 170, 151, 37, 10, 65, 252, 70, 204, 127, 114, 78, 140, 30, 125, 50, 257, 59, 256, 149, 244, 187, 112, 208, 147, 178, 135, 200, 165, 166, 100, 248, 171, 235, 226, 2, 146, 206, 141, 216, 250, 83, 115, 71, 262, 22, 162, 44, 255, 239, 243, 172, 28, 13, 7, 201, 181, 265, 137, 107, 237, 245, 202, 221, 132, 218, 205, 233, 124, 169, 105, 241, 156, 19, 211, 163, 148, 246, 167, 153, 224, 58, 97, 209, 249, 116, 164, 142, 49, 182, 55, 21, 81, 207, 231, 62, 134, 12, 35, 213, 223, 96, 242, 258, 76, 230, 95, 263, 46, 159, 186, 90, 42, 75, 143, 194, 251, 190, 177, 8, 267, 130, 48, 214, 138, 195, 98, 175, 119, 88, 73, 157, 85, 183, 126, 61, 72, 120, 31, 228, 53, 6, 259, 247, 219, 26, 185, 268, 74, 80, 102, 34, 254, 63, 191, 52, 203, 210, 5, 32, 266, 122, 84, 15, 180, 110, 193, 82, 188, 264, 260, 161, 9, 11, 92, 238, 199, 117, 198, 17, 118, 152, 131, 168, 51, 93, 68, 94, 109, 227, 128, 24, 91, 57, 16, 47, 129, 176, 234, 103, 217, 89, 133, 33, 40, 212, 3, 79, 196, 197, 154, 173, 106, 232, 29, 229, 20, 192, 145, 41, 150, 225, 38, 54, 240, 160, 39, 136, 113, 104, 123, 77, 60, 14, 139, 36, 67, 220, 174, 86, 121, 101, 4, 236, 144, 189, 18, 56, 23, 27, 69, 108, 25, 64, 111, 261, 99, 43, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "29", "1 -0.57", "10 0.48", "11 0.3", "12 -0.33", "15 0.4", "16 0.28", "17 -0.15", "19 -0.3", "2 -0.56", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 0.28", "28 0.14", "3 -0.66", "4 0.05", "49 0.15", "5 0.06", "50 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "8 0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 13, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 1 acceptor", "1 14 hydrophobe", "1 18 hydrophobe", "1 2 acceptor", "1 4 cation", "5 4 12 17 19 20 rings", "5 5 6 7 9 13 hydrophobe", "6 21 22 23 24 25 26 rings" } } }, count { heavy-atom 28, 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 1 } }