PC-Compounds ::= { { id { id cid 2998797 }, 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, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25 }, aid2 { 21, 25, 7, 11, 18, 19, 20, 20, 9, 12, 13, 8, 9, 26, 10, 27, 28, 29, 30, 11, 31, 32, 33, 34, 14, 16, 15, 17, 15, 18, 35, 36, 37, 38, 39, 40, 41, 19, 42, 43, 21, 22, 23, 24, 25, 44, 45, 46, 47, 48 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 8, bottom 9, below 26, 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 { { -50456, 10, -4 }, { 46243, 10, -4 }, { -559, 10, -3 }, { -27767, 10, -4 }, { -3971, 10, -3 }, { 31577, 10, -4 }, { 52598, 10, -4 }, { 67206, 10, -4 }, { 45616, 10, -4 }, { 69546, 10, -4 }, { 56443, 10, -4 }, { 21256, 10, -4 }, { 26898, 10, -4 }, { 9642, 10, -4 }, { 13211, 10, -4 }, { 23357, 10, -4 }, { 35772, 10, -4 }, { -3508, 10, -4 }, { -15783, 10, -4 }, { -39374, 10, -4 }, { -51051, 10, -4 }, { -62602, 10, -4 }, { -71532, 10, -4 }, { -6581, 10, -3 }, { -66182, 10, -4 }, { 51742, 10, -4 }, { 73816, 10, -4 }, { 68677, 10, -4 }, { 50523, 10, -4 }, { 46178, 10, -4 }, { 78198, 10, -4 }, { 70967, 10, -4 }, { 53989, 10, -4 }, { 56586, 10, -4 }, { 6596, 10, -4 }, { 19372, 10, -4 }, { 17974, 10, -4 }, { 33697, 10, -4 }, { 43592, 10, -4 }, { 30093, 10, -4 }, { 40488, 10, -4 }, { -16346, 10, -4 }, { -14344, 10, -4 }, { -81393, 10, -4 }, { -57911, 10, -4 }, { -66917, 10, -4 }, { -75175, 10, -4 }, { -70757, 10, -4 } }, y { { 14212, 10, -4 }, { 12738, 10, -4 }, { 12416, 10, -4 }, { -6, 10, -2 }, { -19172, 10, -4 }, { -7375, 10, -4 }, { 739, 10, -4 }, { 4272, 10, -4 }, { -4199, 10, -4 }, { 14346, 10, -4 }, { 2193, 10, -3 }, { 145, 10, -3 }, { -196, 10, -2 }, { -5285, 10, -4 }, { -18603, 10, -4 }, { 15514, 10, -4 }, { -31201, 10, -4 }, { 457, 10, -4 }, { -8094, 10, -4 }, { -731, 10, -3 }, { 1466, 10, -4 }, { 781, 10, -4 }, { 11196, 10, -4 }, { -9309, 10, -4 }, { 19229, 10, -4 }, { -6631, 10, -4 }, { -4419, 10, -4 }, { 9059, 10, -4 }, { -13243, 10, -4 }, { 3017, 10, -4 }, { 20801, 10, -4 }, { 9166, 10, -4 }, { 25907, 10, -4 }, { 30211, 10, -4 }, { -26652, 10, -4 }, { 22248, 10, -4 }, { 17521, 10, -4 }, { 18522, 10, -4 }, { -2893, 10, -3 }, { -39735, 10, -4 }, { -34381, 10, -4 }, { -16391, 10, -4 }, { -11905, 10, -4 }, { 12776, 10, -4 }, { -977, 10, -3 }, { -19232, 10, -4 }, { -6917, 10, -4 }, { 27806, 10, -4 } }, z { { -10642, 10, -4 }, { 8535, 10, -4 }, { -7795, 10, -4 }, { -1642, 10, -4 }, { 4555, 10, -4 }, { -6341, 10, -4 }, { 3813, 10, -4 }, { 1614, 10, -4 }, { -8708, 10, -4 }, { 12589, 10, -4 }, { 1272, 10, -3 }, { -765, 10, -3 }, { -2496, 10, -4 }, { -4571, 10, -4 }, { -1312, 10, -4 }, { -11721, 10, -4 }, { -265, 10, -4 }, { -4742, 10, -4 }, { -11, 10, -2 }, { 1446, 10, -4 }, { 525, 10, -4 }, { 7583, 10, -4 }, { 3734, 10, -4 }, { 17965, 10, -4 }, { -6094, 10, -4 }, { 11893, 10, -4 }, { 2205, 10, -4 }, { -8143, 10, -4 }, { -12475, 10, -4 }, { -16909, 10, -4 }, { 10876, 10, -4 }, { 22148, 10, -4 }, { 22606, 10, -4 }, { 5556, 10, -4 }, { 1593, 10, -4 }, { -4048, 10, -4 }, { -21053, 10, -4 }, { -13389, 10, -4 }, { 704, 10, -3 }, { 3599, 10, -4 }, { -9617, 10, -4 }, { -8237, 10, -4 }, { 9074, 10, -4 }, { 7915, 10, -4 }, { 25536, 10, -4 }, { 13473, 10, -4 }, { 23117, 10, -4 }, { -10821, 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 "002DC20D00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 41936, 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 { 35522, 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 { "10 15 18261111897847250641", "10366900 7 13470691451083897775", "10411042 1 17767407882208253118", "10835480 77 18411696552781155869", "10906281 52 17895488006898022102", "11646440 116 18410299120193316968", "12236239 1 17775565338376042079", "125118 31 18411140225124460224", "12516196 113 18343866606658436005", "12616971 3 16805326621403966855", "12730499 353 18412546488270438254", "12838862 33 17822281350891450485", "13073987 5 18337115558203672673", "13533116 47 18339362946564316034", "13540713 4 17970898961119068430", "13668630 136 10809342239296762649", "13685833 64 11674875585311348272", "13782708 43 8862939485524072177", "14028597 1 16588015775756922337", "14251764 18 15864074290709156020", "14461889 52 18186807997343400427", "14598715 104 18337941325569861969", "15183329 4 11746931001547909688", "15301273 46 18333452028536157590", "15475509 35 17023734599679291450", "15799311 1 15068631469913348857", "16079462 125 18409722950593893341", "17093844 174 18187364329743605113", "18335252 114 16630527345858869432", "18927931 339 11455886971721126653", "20511986 3 18412818084532321647", "21033648 29 18187645765844154981", "21130935 74 18337677417278424067", "21150785 3 13614518575644889448", "21315759 40 13984670261059001409", "21792934 111 18189608363143348996", "21859007 373 17605542259457927357", "220451 1 13542468640314248951", "22224240 67 18410006672028481730", "23081809 10 13334743405778419663", "23522609 53 15503244192667826079", "23559900 14 18408325462688060711", "23576562 1 13182436937453177688", "24771293 8 18267858562127030644", "300161 21 18413670201796275679", "328310 630 17489593398116052209", "34797466 226 17489594441281057789", "4073 2 18114188561432722203", "4093350 32 17704078365393276542", "4340502 62 18187364324779082194", "465052 167 12252176360530336984", "504579 68 10591765351412804731", "5104073 3 18262516966364845913", "5364581 5 18118405283294033433", "59682541 52 16343439353703855084", "9995097 60 18407760326796687445" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48988, 10, -2 }, { 2153, 10, -2 }, { 235, 10, -2 }, { 118, 10, -2 }, { 1259, 10, -2 }, { 82, 10, -2 }, { 25, 10, -2 }, { -933, 10, -2 }, { 737, 10, -2 }, { -191, 10, -2 }, { 14, 10, -2 }, { 13, 10, -2 }, { -33, 10, -2 }, { 261, 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 { 1029689, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2801, 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 { 2, 47, 204, 37, 95, 195, 116, 177, 193, 198, 23, 137, 115, 40, 88, 185, 128, 93, 73, 179, 164, 168, 201, 85, 84, 187, 94, 124, 21, 80, 123, 182, 144, 24, 97, 205, 38, 62, 36, 207, 87, 145, 31, 39, 106, 83, 1, 153, 151, 163, 44, 136, 111, 54, 28, 98, 184, 186, 46, 48, 69, 68, 178, 149, 20, 5, 197, 200, 101, 96, 27, 180, 181, 125, 70, 11, 58, 75, 108, 90, 78, 81, 6, 109, 79, 150, 18, 194, 60, 63, 142, 26, 25, 13, 71, 104, 196, 140, 169, 99, 100, 139, 65, 118, 102, 14, 133, 206, 3, 157, 91, 135, 126, 166, 7, 143, 89, 130, 53, 158, 192, 191, 189, 92, 160, 131, 138, 134, 117, 170, 114, 199, 43, 122, 129, 172, 121, 34, 33, 155, 72, 183, 59, 120, 203, 107, 162, 159, 148, 56, 171, 9, 8, 156, 76, 188, 42, 55, 82, 32, 202, 35, 113, 103, 66, 30, 17, 86, 141, 41, 175, 110, 154, 105, 152, 49, 45, 12, 15, 16, 112, 119, 50, 174, 127, 77, 173, 190, 51, 67, 64, 176, 4, 61, 52, 167, 10, 147, 22, 74, 19, 161, 146, 57, 29, 165, 132 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.08", "11 0.28", "12 -0.33", "13 -0.33", "14 -0.09", "15 -0.15", "16 0.18", "17 0.18", "18 0.6", "19 0.34", "2 -0.56", "20 0.81", "21 -0.05", "22 -0.18", "23 -0.15", "24 0.18", "25 -0.11", "3 -0.57", "35 0.15", "4 -0.43", "44 0.15", "48 0.15", "5 -0.57", "6 0.05", "7 0.28", "9 0.26" } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 cation", "5 1 21 22 23 25 rings", "5 2 7 8 10 11 rings", "5 6 12 13 14 15 rings" } } }, count { heavy-atom 25, 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 } } }