PC-Compounds ::= { { id { id cid 58449337 }, 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 }, element { f, o, o, n, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 23, 24, 24, 25, 26, 26, 26, 27, 28, 29, 30, 30, 30 }, aid2 { 16, 13, 22, 9, 15, 13, 15, 21, 15, 44, 45, 24, 28, 29, 23, 29, 10, 11, 12, 13, 31, 32, 14, 16, 33, 34, 35, 17, 36, 19, 18, 20, 22, 37, 38, 20, 39, 40, 41, 42, 43, 23, 25, 25, 27, 46, 27, 28, 30, 47, 48, 49, 50, 51, 52 }, order { single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 10, bottom 11, below 12, 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 }, conformers { { x { { -48055, 10, -4 }, { -39834, 10, -4 }, { 9032, 10, -4 }, { -37069, 10, -4 }, { -31613, 10, -4 }, { -25774, 10, -4 }, { 53545, 10, -4 }, { 32691, 10, -4 }, { -42414, 10, -4 }, { -49437, 10, -4 }, { -31753, 10, -4 }, { -52977, 10, -4 }, { -39722, 10, -4 }, { -18482, 10, -4 }, { -3165, 10, -3 }, { -3533, 10, -3 }, { -8787, 10, -4 }, { 5407, 10, -4 }, { -25635, 10, -4 }, { -12365, 10, -4 }, { -23064, 10, -4 }, { 1366, 10, -3 }, { 27974, 10, -4 }, { 48993, 10, -4 }, { 35276, 10, -4 }, { 70951, 10, -4 }, { 59608, 10, -4 }, { 66931, 10, -4 }, { 45297, 10, -4 }, { 84594, 10, -4 }, { -57666, 10, -4 }, { -53664, 10, -4 }, { -58715, 10, -4 }, { -48336, 10, -4 }, { -60202, 10, -4 }, { -15352, 10, -4 }, { 571, 10, -3 }, { 10101, 10, -4 }, { -28424, 10, -4 }, { -4905, 10, -4 }, { -27257, 10, -4 }, { -2242, 10, -3 }, { -13008, 10, -4 }, { -25634, 10, -4 }, { -2163, 10, -3 }, { 31247, 10, -4 }, { 59233, 10, -4 }, { 72442, 10, -4 }, { 4969, 10, -3 }, { 86096, 10, -4 }, { 92134, 10, -4 }, { 86368, 10, -4 } }, y { { 22207, 10, -4 }, { -1776, 10, -3 }, { 1743, 10, -4 }, { -10397, 10, -4 }, { -23727, 10, -4 }, { -3021, 10, -3 }, { 2623, 10, -4 }, { 11803, 10, -4 }, { -15, 10, -3 }, { -7429, 10, -4 }, { 9896, 10, -4 }, { 7597, 10, -4 }, { -16574, 10, -4 }, { 83, 10, -2 }, { -2112, 10, -3 }, { 20586, 10, -4 }, { 17393, 10, -4 }, { 15693, 10, -4 }, { 29681, 10, -4 }, { 28085, 10, -4 }, { -34236, 10, -4 }, { 7169, 10, -4 }, { 5522, 10, -4 }, { -3704, 10, -4 }, { -2021, 10, -4 }, { -7928, 10, -4 }, { -10345, 10, -4 }, { 103, 10, -4 }, { 10272, 10, -4 }, { -13069, 10, -4 }, { -13685, 10, -4 }, { -501, 10, -4 }, { 14683, 10, -4 }, { 13191, 10, -4 }, { 701, 10, -4 }, { 167, 10, -4 }, { 11105, 10, -4 }, { 25575, 10, -4 }, { 38, 10, -1 }, { 35227, 10, -4 }, { -43939, 10, -4 }, { -33698, 10, -4 }, { -3333, 10, -3 }, { -28563, 10, -4 }, { -38868, 10, -4 }, { -6828, 10, -4 }, { -16263, 10, -4 }, { 4195, 10, -4 }, { 15028, 10, -4 }, { -22433, 10, -4 }, { -5883, 10, -4 }, { -15005, 10, -4 } }, z { { 9552, 10, -4 }, { 23599, 10, -4 }, { 12951, 10, -4 }, { -16381, 10, -4 }, { 2452, 10, -4 }, { -19898, 10, -4 }, { -6194, 10, -4 }, { -11641, 10, -4 }, { -7218, 10, -4 }, { 4334, 10, -4 }, { -2542, 10, -4 }, { -15346, 10, -4 }, { 11363, 10, -4 }, { -6528, 10, -4 }, { -11404, 10, -4 }, { 5674, 10, -4 }, { -2298, 10, -4 }, { -655, 10, -3 }, { 9902, 10, -4 }, { 5916, 10, -4 }, { 7918, 10, -4 }, { 2955, 10, -4 }, { -295, 10, -4 }, { 5146, 10, -4 }, { 8119, 10, -4 }, { 2707, 10, -4 }, { 10881, 10, -4 }, { -7764, 10, -4 }, { -14391, 10, -4 }, { 4981, 10, -4 }, { 631, 10, -4 }, { 11681, 10, -4 }, { -9297, 10, -4 }, { -23564, 10, -4 }, { -19889, 10, -4 }, { -12993, 10, -4 }, { -16513, 10, -4 }, { -7403, 10, -4 }, { 16301, 10, -4 }, { 93, 10, -2 }, { 5082, 10, -4 }, { 18815, 10, -4 }, { 3697, 10, -4 }, { -29907, 10, -4 }, { -16654, 10, -4 }, { 16963, 10, -4 }, { 19927, 10, -4 }, { -16128, 10, -4 }, { -23308, 10, -4 }, { -488, 10, -4 }, { 1605, 10, -4 }, { 15611, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037BDDB900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 798761, 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 { 40703, 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 { "10369192 42 13045942365859060689", "10391435 84 18334284406056774120", "11135926 11 18040711416268082498", "11315181 36 18341890792479029077", "11524674 6 17346875637325597455", "12236239 1 18261114050285534844", "12616971 3 17749400247622824540", "12788726 201 18340476760802206417", "14114206 34 18115847729232328679", "14251757 5 18261394515396291851", "14279260 333 18114178606394986146", "14461889 52 18201144522001810122", "14844126 61 18343582941190252385", "14856354 85 18272089413660067190", "15021287 119 17530689797151425148", "15183329 4 17530681001195637402", "15250474 111 18335696114378037410", "15320294 125 18408042905290252495", "15348495 7 17560792260835224816", "15799311 1 18336841792667170362", "17780758 139 18412543193313181777", "17844677 252 17989486329651495912", "17857418 61 18335134285394931188", "17913733 40 16200433538241730390", "18927931 339 18343023293702749845", "19311894 1 18194399116054022154", "19611394 137 17704065201967250664", "21236236 1 18410294696708778818", "21623969 137 15698278907098927036", "2303208 19 16988568975058999636", "23466295 7 17823428282583079307", "23522609 53 18044124309800694188", "23559900 14 18339070609478371808", "249057 3 18334290938222743525", "3004659 81 17967244317359131788", "3383291 50 18272086128559289679", "397830 11 17703210919965698992", "4073 2 18343304726515751282", "44802255 64 17531516582740478551", "469060 322 9871184020828612981", "484985 159 18334862749189139987", "497634 4 17240484745160433623", "5104073 3 18272656774593147248", "5326457 24 18263078834699015762", "5364581 5 17845075428766675280", "5372103 7 13109585350661385051", "54039377 194 18187091679812040130", "5486654 36 18334864943474394393", "559249 180 18408884010448002037", "58260988 114 17459208381671601377", "59755656 520 17022912228498570561", "7495541 125 18131347532123439792", "9896288 288 18270691840229883217", "9953998 17 18201434745104644720", "999808 66 17676499366889254555" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57347, 10, -2 }, { 18, 10, 0 }, { 318, 10, -2 }, { 153, 10, -2 }, { 3636, 10, -2 }, { 98, 10, -2 }, { 11, 10, -2 }, { 61, 10, -1 }, { -21, 10, -2 }, { -507, 10, -2 }, { -51, 10, -2 }, { -128, 10, -2 }, { 52, 10, -2 }, { -125, 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 { 1262158, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3095, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 179, 28, 104, 265, 221, 76, 220, 224, 190, 102, 59, 152, 46, 255, 34, 161, 147, 199, 186, 72, 202, 164, 178, 89, 187, 238, 142, 58, 52, 171, 181, 251, 117, 125, 231, 188, 270, 240, 38, 256, 155, 200, 246, 80, 146, 22, 74, 25, 6, 217, 268, 205, 197, 140, 137, 114, 86, 249, 71, 259, 5, 176, 106, 122, 175, 24, 272, 269, 78, 111, 235, 88, 177, 213, 182, 44, 212, 150, 14, 253, 132, 241, 3, 66, 49, 91, 261, 37, 84, 82, 165, 237, 4, 9, 170, 254, 257, 234, 192, 19, 39, 148, 83, 32, 242, 258, 262, 85, 98, 63, 7, 51, 189, 198, 123, 252, 113, 120, 154, 10, 118, 153, 196, 219, 201, 70, 267, 172, 105, 67, 193, 158, 115, 130, 211, 21, 134, 81, 121, 112, 143, 183, 64, 110, 209, 204, 90, 264, 29, 203, 62, 236, 60, 87, 23, 101, 151, 54, 271, 96, 168, 218, 138, 195, 216, 13, 239, 41, 20, 11, 206, 50, 226, 260, 156, 210, 100, 43, 16, 160, 180, 57, 103, 30, 244, 93, 208, 94, 166, 250, 97, 167, 135, 273, 61, 247, 215, 214, 99, 163, 17, 169, 159, 232, 68, 73, 233, 222, 127, 42, 95, 119, 108, 228, 27, 157, 141, 131, 35, 109, 145, 45, 75, 8, 2, 65, 31, 48, 69, 144, 162, 207, 194, 243, 245, 47, 33, 223, 124, 227, 56, 40, 126, 173, 18, 26, 12, 77, 107, 128, 55, 139, 92, 36, 15, 133, 191, 184, 266, 79, 263, 225, 116, 129, 53, 174, 136, 229, 230, 248, 149, 185 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.19", "10 0.06", "11 -0.14", "13 0.57", "14 -0.15", "15 0.56", "16 0.19", "17 -0.14", "18 0.2", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.3", "22 0.49", "23 0.19", "24 -0.2", "25 -0.11", "26 -0.18", "27 -0.15", "28 -0.3", "29 0.4", "3 -0.57", "30 0.18", "36 0.15", "39 0.15", "4 -0.7", "40 0.15", "44 0.4", "45 0.4", "46 0.15", "47 0.15", "48 0.15", "49 0.06", "5 -0.42", "6 -0.85", "7 0.29", "8 -0.62", "9 0.39" } }, { 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 { 46, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "3 7 8 29 cation", "5 7 24 26 27 28 rings", "6 11 14 16 17 19 20 rings", "6 4 5 9 10 13 15 rings", "6 7 8 23 24 25 29 rings" } } }, count { heavy-atom 30, 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 8 } } }