PC-Compounds ::= { { id { id cid 22997366 }, 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 { cl, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 33, 35, 35, 35 }, aid2 { 34, 25, 33, 27, 35, 11, 12, 13, 8, 14, 47, 14, 21, 19, 21, 9, 10, 36, 11, 37, 38, 12, 39, 40, 41, 42, 43, 44, 15, 45, 46, 16, 17, 18, 19, 20, 22, 48, 23, 49, 24, 25, 50, 28, 26, 51, 26, 52, 27, 53, 27, 54, 29, 30, 31, 55, 32, 56, 34, 57, 34, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, 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 { { -45584, 10, -4 }, { -15607, 10, -4 }, { -39945, 10, -4 }, { 39177, 10, -4 }, { 2856, 10, -4 }, { -13768, 10, -4 }, { -33567, 10, -4 }, { 11121, 10, -4 }, { 18785, 10, -4 }, { 20865, 10, -4 }, { 30047, 10, -4 }, { 32048, 10, -4 }, { 50169, 10, -4 }, { -933, 10, -3 }, { 58211, 10, -4 }, { -16857, 10, -4 }, { 54614, 10, -4 }, { 69116, 10, -4 }, { -29137, 10, -4 }, { -12326, 10, -4 }, { -25642, 10, -4 }, { 62067, 10, -4 }, { 76569, 10, -4 }, { -36655, 10, -4 }, { -20042, 10, -4 }, { 73045, 10, -4 }, { -3222, 10, -3 }, { -30459, 10, -4 }, { -442, 10, -2 }, { -21438, 10, -4 }, { -4887, 10, -3 }, { -26108, 10, -4 }, { -7627, 10, -4 }, { -39823, 10, -4 }, { -49484, 10, -4 }, { 4748, 10, -4 }, { 12095, 10, -4 }, { 23157, 10, -4 }, { 2537, 10, -3 }, { 15515, 10, -4 }, { 25823, 10, -4 }, { 3506, 10, -3 }, { 27984, 10, -4 }, { 39039, 10, -4 }, { 46497, 10, -4 }, { 56891, 10, -4 }, { 7911, 10, -4 }, { 46191, 10, -4 }, { 71937, 10, -4 }, { -2942, 10, -4 }, { 59344, 10, -4 }, { 85115, 10, -4 }, { -46214, 10, -4 }, { 78853, 10, -4 }, { -51513, 10, -4 }, { -10687, 10, -4 }, { -59585, 10, -4 }, { -18944, 10, -4 }, { -13249, 10, -4 }, { -4927, 10, -4 }, { 1552, 10, -4 }, { -44488, 10, -4 }, { -54799, 10, -4 }, { -56748, 10, -4 } }, y { { 6708, 10, -3 }, { -50551, 10, -4 }, { -45132, 10, -4 }, { -753, 10, -4 }, { -5191, 10, -4 }, { 9697, 10, -4 }, { 1506, 10, -4 }, { 5527, 10, -4 }, { 12291, 10, -4 }, { 67, 10, -4 }, { 3477, 10, -4 }, { -8323, 10, -4 }, { -8691, 10, -4 }, { -3119, 10, -4 }, { -921, 10, -4 }, { -14007, 10, -4 }, { -1332, 10, -4 }, { 6542, 10, -4 }, { -11128, 10, -4 }, { -27255, 10, -4 }, { 1123, 10, -3 }, { 5866, 10, -4 }, { 13741, 10, -4 }, { -21818, 10, -4 }, { -37745, 10, -4 }, { 13404, 10, -4 }, { -3502, 10, -3 }, { 24728, 10, -4 }, { 27329, 10, -4 }, { 35341, 10, -4 }, { 40405, 10, -4 }, { 48417, 10, -4 }, { -55746, 10, -4 }, { 50949, 10, -4 }, { -50866, 10, -4 }, { 12923, 10, -4 }, { 15126, 10, -4 }, { 21629, 10, -4 }, { 8489, 10, -4 }, { -5979, 10, -4 }, { -5146, 10, -4 }, { 9851, 10, -4 }, { -17684, 10, -4 }, { -11079, 10, -4 }, { -17978, 10, -4 }, { -11858, 10, -4 }, { -1354, 10, -3 }, { -7282, 10, -4 }, { 6893, 10, -4 }, { -29777, 10, -4 }, { 5575, 10, -4 }, { 19612, 10, -4 }, { -19872, 10, -4 }, { 19003, 10, -4 }, { 19347, 10, -4 }, { 33693, 10, -4 }, { 42234, 10, -4 }, { 56535, 10, -4 }, { -55751, 10, -4 }, { -6605, 10, -3 }, { -49888, 10, -4 }, { -55221, 10, -4 }, { -58808, 10, -4 }, { -43332, 10, -4 } }, z { { 5298, 10, -4 }, { -529, 10, -4 }, { 1175, 10, -3 }, { -12958, 10, -4 }, { -13929, 10, -4 }, { -6476, 10, -4 }, { 4548, 10, -4 }, { -19141, 10, -4 }, { -7756, 10, -4 }, { -29597, 10, -4 }, { -2259, 10, -4 }, { -23332, 10, -4 }, { -7469, 10, -4 }, { -773, 10, -3 }, { 2611, 10, -4 }, { -2891, 10, -4 }, { 16009, 10, -4 }, { -1637, 10, -4 }, { 3286, 10, -4 }, { -4156, 10, -4 }, { -396, 10, -4 }, { 25346, 10, -4 }, { 7701, 10, -4 }, { 8103, 10, -4 }, { 748, 10, -4 }, { 21193, 10, -4 }, { 6883, 10, -4 }, { 969, 10, -4 }, { 107, 10, -3 }, { 2216, 10, -4 }, { 2404, 10, -4 }, { 3549, 10, -4 }, { 10097, 10, -4 }, { 3642, 10, -4 }, { 2834, 10, -4 }, { -24152, 10, -4 }, { 451, 10, -4 }, { -11545, 10, -4 }, { -35015, 10, -4 }, { -37022, 10, -4 }, { 3059, 10, -4 }, { 507, 10, -3 }, { -19297, 10, -4 }, { -31326, 10, -4 }, { -2876, 10, -4 }, { -15559, 10, -4 }, { -11215, 10, -4 }, { 19427, 10, -4 }, { -12122, 10, -4 }, { -9005, 10, -4 }, { 35856, 10, -4 }, { 4467, 10, -4 }, { 12943, 10, -4 }, { 28465, 10, -4 }, { 29, 10, -4 }, { 2275, 10, -4 }, { 2441, 10, -4 }, { 4529, 10, -4 }, { 19488, 10, -4 }, { 763, 10, -3 }, { 1121, 10, -3 }, { -5877, 10, -4 }, { 8148, 10, -4 }, { -374, 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 "015EE97600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1255309, 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 { 55993, 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 18409445877679183461", "10319926 262 18412829080160016782", "10930396 42 18340480166542175057", "11049842 53 17973755517813277334", "11399510 152 18269537477928100882", "11621639 183 18342728608288377936", "12422481 6 17170675476360402644", "12440610 7 18269848522815426844", "12523318 42 18410857689517089786", "12788726 201 17973188358491205335", "12988421 55 18118391861289359069", "13540713 4 18059310777018666070", "14068700 675 17971748020118770322", "14705955 166 18340198696050426666", "14739800 52 17622162365259489245", "14844126 61 18335423529730428699", "15324884 4 17702409302146607156", "15326921 28 18337953377205741001", "15351339 4 16680094115332894150", "15400415 2 18121784928466304868", "15705408 1 10777963328966155441", "15773879 134 17981033116347117981", "15927050 60 18122635955172478511", "16096371 109 17545604448685581609", "16114785 44 18341609270679522045", "17980427 26 17763733300850627997", "18470217 77 18270953669334909825", "19053607 189 17683828522058672781", "19304152 47 18129655439631062590", "19304671 126 17270602348336056733", "21033648 29 18195819470106963797", "21133410 221 17701229603849622000", "21304303 282 18339350865437932935", "21424621 283 18196933275238110337", "21639891 77 18190454055975186791", "21814621 53 18202275897992117586", "23522609 53 17749692735528854436", "23929065 36 18412543219652269159", "3383291 50 18410015395392403569", "376196 1 17771065990581535677", "3882209 13 18054213604078271991", "4144715 1 18411987962354838780", "4366758 6 18189042102535540949", "4938544 92 18411415120780628400", "57035037 87 16056338206106691131", "57634706 280 18056478344787350745", "6697151 62 17834104630741678119", "79837 15 18264503814389569559", "9555976 147 18408037429813760336", "9849439 229 18123185697747945481", "9896288 288 18409167714212325586", "9961470 85 18194401082968987314", "9981440 41 18119544141481094753" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69049, 10, -2 }, { 163, 10, -1 }, { 901, 10, -2 }, { 183, 10, -2 }, { 3434, 10, -2 }, { 123, 10, -2 }, { 6, 10, -1 }, { -1257, 10, -2 }, { -837, 10, -2 }, { -2465, 10, -2 }, { -366, 10, -2 }, { 364, 10, -2 }, { 1, 10, -1 }, { 169, 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 { 1497986, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3779, 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, 72, 105, 58, 5, 76, 16, 60, 88, 25, 49, 91, 98, 74, 78, 80, 54, 30, 18, 68, 79, 92, 101, 4, 69, 32, 56, 27, 52, 90, 109, 102, 23, 31, 48, 59, 71, 107, 63, 110, 95, 104, 61, 67, 75, 99, 81, 38, 47, 51, 6, 96, 65, 106, 94, 35, 73, 37, 40, 53, 83, 11, 39, 112, 44, 97, 57, 100, 64, 13, 29, 77, 45, 28, 42, 82, 86, 17, 20, 103, 36, 62, 84, 14, 8, 2, 12, 66, 93, 15, 87, 24, 3, 70, 21, 50, 9, 85, 41, 19, 108, 111, 26, 55, 10, 34, 33, 43, 7, 46, 89, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.18", "11 0.27", "12 0.27", "13 0.41", "14 0.41", "15 -0.14", "17 -0.15", "18 -0.15", "19 0.31", "2 -0.36", "20 -0.15", "21 0.62", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 0.08", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.28", "34 0.18", "35 0.28", "4 -0.81", "47 0.4", "48 0.15", "49 0.15", "5 -0.87", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.62", "7 -0.62", "8 0.37" } }, { 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "3 5 6 14 cation", "3 6 7 21 cation", "6 15 17 18 22 23 26 rings", "6 16 19 20 24 25 27 rings", "6 28 29 30 31 32 34 rings", "6 4 8 9 10 11 12 rings", "6 6 7 14 16 19 21 rings" } } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }