PC-Compounds ::= { { id { id cid 11949646 }, 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 }, element { cl, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 22, 12, 13, 9, 39, 10, 40, 11, 42, 15, 50, 24, 25, 19, 27, 10, 11, 32, 12, 33, 13, 34, 14, 35, 15, 36, 16, 17, 37, 38, 18, 41, 21, 43, 20, 22, 23, 24, 44, 26, 45, 46, 22, 47, 25, 48, 49, 51, 52, 53, 54, 28, 29, 30, 31, 30, 55, 31, 56, 57, 58 }, order { 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, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 11, bottom 10, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 4, top 12, bottom 9, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 9, bottom 13, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 14, bottom 10, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 11, bottom 15, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 8, top 23, bottom 24, below 44, parity clockwise, 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 }, conformers { { x { { -7423, 10, -4 }, { 42659, 10, -4 }, { 32059, 10, -4 }, { 20299, 10, -4 }, { 59106, 10, -4 }, { 67026, 10, -4 }, { -70788, 10, -4 }, { -51636, 10, -4 }, { 38292, 10, -4 }, { 27579, 10, -4 }, { 48203, 10, -4 }, { 33944, 10, -4 }, { 53523, 10, -4 }, { 23507, 10, -4 }, { 62591, 10, -4 }, { 14646, 10, -4 }, { 22793, 10, -4 }, { 5047, 10, -4 }, { -56491, 10, -4 }, { -4273, 10, -4 }, { 13193, 10, -4 }, { 4319, 10, -4 }, { -70794, 10, -4 }, { -57795, 10, -4 }, { -78404, 10, -4 }, { -16985, 10, -4 }, { -40206, 10, -4 }, { -2803, 10, -3 }, { -1726, 10, -3 }, { -39737, 10, -4 }, { -28968, 10, -4 }, { 43554, 10, -4 }, { 20478, 10, -4 }, { 433, 10, -2 }, { 39861, 10, -4 }, { 59269, 10, -4 }, { 57236, 10, -4 }, { 71366, 10, -4 }, { 25582, 10, -4 }, { 26527, 10, -4 }, { 15283, 10, -4 }, { 6358, 10, -3 }, { 29633, 10, -4 }, { -49986, 10, -4 }, { -6718, 10, -4 }, { 902, 10, -4 }, { 12756, 10, -4 }, { -7286, 10, -3 }, { -73595, 10, -4 }, { 59147, 10, -4 }, { -50212, 10, -4 }, { -5751, 10, -3 }, { -88467, 10, -4 }, { -79215, 10, -4 }, { -28107, 10, -4 }, { -8569, 10, -4 }, { -48473, 10, -4 }, { -29275, 10, -4 } }, y { { 43515, 10, -4 }, { 1767, 10, -4 }, { -37588, 10, -4 }, { -16573, 10, -4 }, { -30912, 10, -4 }, { 9816, 10, -4 }, { -27764, 10, -4 }, { -7353, 10, -4 }, { -25168, 10, -4 }, { -14326, 10, -4 }, { -21743, 10, -4 }, { -357, 10, -4 }, { -7497, 10, -4 }, { 10641, 10, -4 }, { -3457, 10, -4 }, { 11671, 10, -4 }, { 19703, 10, -4 }, { 2179, 10, -3 }, { -8929, 10, -4 }, { 22572, 10, -4 }, { 29821, 10, -4 }, { 30865, 10, -4 }, { -4197, 10, -4 }, { -23707, 10, -4 }, { -16036, 10, -4 }, { 14541, 10, -4 }, { -141, 10, -4 }, { 20581, 10, -4 }, { 1344, 10, -4 }, { 13178, 10, -4 }, { -6057, 10, -4 }, { -26793, 10, -4 }, { -15277, 10, -4 }, { -22922, 10, -4 }, { 592, 10, -4 }, { -6499, 10, -4 }, { -3674, 10, -4 }, { -9944, 10, -4 }, { -39539, 10, -4 }, { -15922, 10, -4 }, { 4696, 10, -4 }, { -29869, 10, -4 }, { 19017, 10, -4 }, { -4008, 10, -4 }, { 32956, 10, -4 }, { 19031, 10, -4 }, { 36814, 10, -4 }, { 4987, 10, -4 }, { -2701, 10, -4 }, { 15479, 10, -4 }, { -29867, 10, -4 }, { -25567, 10, -4 }, { -16927, 10, -4 }, { -15426, 10, -4 }, { 31011, 10, -4 }, { -336, 10, -3 }, { 17966, 10, -4 }, { -1643, 10, -3 } }, z { { 8154, 10, -4 }, { -2707, 10, -4 }, { 3049, 10, -4 }, { 19892, 10, -4 }, { -4326, 10, -4 }, { -125, 10, -2 }, { 4135, 10, -4 }, { -757, 10, -3 }, { 6371, 10, -4 }, { 782, 10, -3 }, { -475, 10, -3 }, { 8445, 10, -4 }, { -3083, 10, -4 }, { 8286, 10, -4 }, { -14662, 10, -4 }, { -2426, 10, -4 }, { 18853, 10, -4 }, { -257, 10, -3 }, { 5717, 10, -4 }, { -14231, 10, -4 }, { 18709, 10, -4 }, { 7997, 10, -4 }, { 6585, 10, -4 }, { 8773, 10, -4 }, { 959, 10, -4 }, { -12446, 10, -4 }, { -9175, 10, -4 }, { -6707, 10, -4 }, { -16592, 10, -4 }, { -5057, 10, -4 }, { -14942, 10, -4 }, { 15858, 10, -4 }, { -472, 10, -4 }, { -14492, 10, -4 }, { 17656, 10, -4 }, { 6227, 10, -4 }, { -24212, 10, -4 }, { -15392, 10, -4 }, { 10038, 10, -4 }, { 27332, 10, -4 }, { -10741, 10, -4 }, { 4244, 10, -4 }, { 27269, 10, -4 }, { 13045, 10, -4 }, { -16798, 10, -4 }, { -2327, 10, -3 }, { 2702, 10, -3 }, { 1021, 10, -4 }, { 17077, 10, -4 }, { -11834, 10, -4 }, { 3854, 10, -4 }, { 19561, 10, -4 }, { 5149, 10, -4 }, { -9947, 10, -4 }, { -3822, 10, -4 }, { -21095, 10, -4 }, { -716, 10, -4 }, { -18164, 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 "00B6564E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 963483, 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 { 76141, 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 { "10076449 9 18342746230290415836", "10169797 241 18336253635281488938", "10692045 39 15841563980679951589", "10794284 68 17415592907018944656", "10928967 22 18199449022483028766", "117089 54 18126853698481989646", "11991303 11 17829321390014948461", "12107183 9 18271254842213580977", "12553582 1 18058426760890043004", "12633257 1 17131828811443912541", "12788726 201 17987235526396622000", "13103583 49 17917436380533925145", "13383661 66 18199198299583290566", "13533116 47 18339359799028099217", "1361 87 17459197433968957227", "13673619 4 18411135848631712365", "13690498 29 18335134267962244765", "13726171 33 17631739249704314016", "14251764 30 18410012113493420419", "14289278 72 16486981747149044983", "14363568 33 18272923960207998976", "15320295 40 14418127448927939636", "15350500 185 12613041647212623814", "15537594 2 18272362079685396374", "15721738 202 18040721380803212340", "16991981 162 15721902880098201605", "17909252 39 18199179599770009234", "18608769 82 18261391208266276915", "19319366 153 18334285462572094110", "20737093 193 14425506456040726159", "20775530 9 18337938031081272463", "21403212 168 8502382101243581044", "21591331 117 18131354098669083756", "21774942 28 10737546328973907439", "22950370 63 18270677572084709852", "23559900 14 18041274461512481653", "25269216 80 16081369662064228471", "2748736 6 9295288335496904743", "2838139 119 10159694673365707961", "3117164 225 18271524321130037167", "3388396 114 12613028340971885190", "3737641 26 18340760481714418656", "4058900 60 17115220365984452869", "437795 51 18339363088735833260", "437815 12 18336271219056881251", "439807 62 18260547784094920103", "44880168 125 16773513274777486526", "46194498 28 17822286928988312268", "474113 269 18201429342916722255", "4756326 101 13840545250546025166", "54039377 194 18270681944947467310", "56633871 153 18272364322122613319", "57527585 21 16156559656986633484", "57724786 102 14764049212467207274", "57816373 69 18201719591889282191", "5912855 24 18126854798372808264", "6327066 14 8430300347428693026", "6371009 1 8070032168248205670", "86090 222 17749943479639736539", "8863177 126 18410571820983988099" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59875, 10, -2 }, { 1801, 10, -2 }, { 444, 10, -2 }, { 162, 10, -2 }, { 1711, 10, -2 }, { 113, 10, -2 }, { -9, 10, -2 }, { -1873, 10, -2 }, { 106, 10, -2 }, { -15, 10, -1 }, { -16, 10, -1 }, { -59, 10, -2 }, { 54, 10, -2 }, { 137, 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 { 1275344, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3331, 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, 96, 203, 12, 119, 92, 114, 29, 15, 70, 77, 81, 235, 89, 192, 188, 132, 84, 223, 50, 146, 156, 136, 91, 32, 100, 113, 230, 18, 74, 151, 228, 95, 123, 40, 57, 60, 216, 68, 234, 66, 106, 189, 201, 36, 107, 215, 184, 16, 45, 73, 71, 137, 221, 193, 205, 39, 116, 46, 160, 187, 173, 178, 232, 182, 51, 55, 227, 59, 6, 194, 147, 61, 2, 159, 222, 117, 115, 56, 220, 211, 7, 209, 154, 48, 179, 93, 180, 145, 226, 78, 34, 11, 185, 26, 141, 206, 19, 131, 212, 75, 200, 54, 28, 10, 67, 118, 130, 158, 162, 175, 142, 112, 172, 38, 43, 231, 35, 85, 58, 213, 37, 214, 83, 181, 195, 177, 170, 21, 62, 14, 168, 202, 171, 225, 90, 42, 165, 49, 219, 218, 163, 41, 207, 94, 183, 111, 210, 27, 72, 5, 101, 152, 149, 13, 104, 20, 169, 97, 105, 4, 8, 17, 144, 233, 138, 25, 109, 186, 125, 110, 164, 135, 208, 103, 98, 88, 190, 198, 153, 217, 76, 3, 133, 134, 24, 69, 224, 31, 139, 82, 140, 197, 196, 65, 64, 47, 87, 86, 23, 161, 80, 30, 129, 53, 122, 128, 199, 44, 229, 166, 174, 143, 121, 157, 63, 33, 150, 79, 108, 191, 52, 167, 127, 99, 148, 124, 22, 9, 204, 102, 176, 155, 120, 126 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.18", "10 0.28", "11 0.28", "12 0.42", "13 0.28", "14 -0.14", "15 0.28", "16 -0.15", "17 -0.15", "18 -0.14", "19 0.28", "2 -0.56", "20 0.29", "21 -0.15", "22 0.18", "24 0.28", "25 0.28", "26 -0.14", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.15", "39 0.4", "4 -0.68", "40 0.4", "41 0.15", "42 0.4", "43 0.15", "47 0.15", "5 -0.68", "50 0.4", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.68", "7 -0.56", "8 -0.36", "9 0.28" } }, { 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 { 82, 10, -1 } }, { 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 { "15", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "5 7 19 23 24 25 rings", "6 14 16 17 18 21 22 rings", "6 2 9 10 11 12 13 rings", "6 26 27 28 29 30 31 rings" } } }, count { heavy-atom 31, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }