PC-Compounds ::= { { id { id cid 3202868 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 25, 31, 11, 16, 6, 11, 41, 12, 15, 16, 7, 8, 32, 9, 33, 34, 10, 35, 36, 10, 37, 38, 39, 40, 12, 13, 42, 14, 17, 19, 20, 22, 23, 18, 21, 43, 25, 44, 45, 24, 46, 47, 48, 49, 24, 50, 26, 51, 27, 52, 53, 29, 28, 54, 28, 55, 56, 30, 57, 31, 58, 59 }, order { single, single, double, 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, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 5, top 11, bottom 13, below 42, 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 }, conformers { { x { { 57079, 10, -4 }, { -6531, 10, -4 }, { 19735, 10, -4 }, { -23625, 10, -4 }, { 738, 10, -3 }, { -31216, 10, -4 }, { -41956, 10, -4 }, { -39312, 10, -4 }, { -53547, 10, -4 }, { -52083, 10, -4 }, { -11807, 10, -4 }, { -5645, 10, -4 }, { -14498, 10, -4 }, { -14263, 10, -4 }, { 8535, 10, -4 }, { 19219, 10, -4 }, { -22991, 10, -4 }, { 32019, 10, -4 }, { -22521, 10, -4 }, { -5262, 10, -4 }, { -31248, 10, -4 }, { 7134, 10, -4 }, { 11033, 10, -4 }, { -31013, 10, -4 }, { 43956, 10, -4 }, { 8231, 10, -4 }, { 1213, 10, -3 }, { 10729, 10, -4 }, { 46072, 10, -4 }, { 58632, 10, -4 }, { 65637, 10, -4 }, { -2428, 10, -3 }, { -38641, 10, -4 }, { -45208, 10, -4 }, { -41946, 10, -4 }, { -33978, 10, -4 }, { -6321, 10, -3 }, { -52889, 10, -4 }, { -60755, 10, -4 }, { -5128, 10, -3 }, { -27311, 10, -4 }, { -4349, 10, -4 }, { -23356, 10, -4 }, { 31148, 10, -4 }, { 33544, 10, -4 }, { -22469, 10, -4 }, { 5104, 10, -4 }, { -8641, 10, -4 }, { -5226, 10, -4 }, { -37828, 10, -4 }, { 5396, 10, -4 }, { 1234, 10, -3 }, { -37435, 10, -4 }, { 719, 10, -3 }, { 14116, 10, -4 }, { 11602, 10, -4 }, { 39007, 10, -4 }, { 62346, 10, -4 }, { 75373, 10, -4 } }, y { { 3048, 10, -4 }, { 14712, 10, -4 }, { 17147, 10, -4 }, { 17957, 10, -4 }, { -107, 10, -3 }, { 27603, 10, -4 }, { 20907, 10, -4 }, { 36825, 10, -4 }, { 18557, 10, -4 }, { 29054, 10, -4 }, { 1225, 10, -3 }, { 2782, 10, -4 }, { -9178, 10, -4 }, { -15709, 10, -4 }, { -1341, 10, -3 }, { 6582, 10, -4 }, { -13671, 10, -4 }, { 436, 10, -4 }, { -26731, 10, -4 }, { -11078, 10, -4 }, { -24694, 10, -4 }, { -13081, 10, -4 }, { -25513, 10, -4 }, { -31223, 10, -4 }, { 9239, 10, -4 }, { -24852, 10, -4 }, { -37284, 10, -4 }, { -36952, 10, -4 }, { 22277, 10, -4 }, { 27249, 10, -4 }, { 17823, 10, -4 }, { 33312, 10, -4 }, { 11617, 10, -4 }, { 27759, 10, -4 }, { 45959, 10, -4 }, { 39787, 10, -4 }, { 19294, 10, -4 }, { 8514, 10, -4 }, { 35725, 10, -4 }, { 24126, 10, -4 }, { 15037, 10, -4 }, { 8792, 10, -4 }, { -9006, 10, -4 }, { -597, 10, -4 }, { -9457, 10, -4 }, { -3193, 10, -3 }, { -10221, 10, -4 }, { -1415, 10, -4 }, { -18123, 10, -4 }, { -28222, 10, -4 }, { -3774, 10, -4 }, { -25926, 10, -4 }, { -39812, 10, -4 }, { -24588, 10, -4 }, { -46699, 10, -4 }, { -46115, 10, -4 }, { 28011, 10, -4 }, { 37229, 10, -4 }, { 18906, 10, -4 } }, z { { -9531, 10, -4 }, { 15291, 10, -4 }, { -9671, 10, -4 }, { -105, 10, -4 }, { -916, 10, -4 }, { 7463, 10, -4 }, { 15941, 10, -4 }, { -1576, 10, -4 }, { 6295, 10, -4 }, { -4725, 10, -4 }, { 4461, 10, -4 }, { -5769, 10, -4 }, { -8398, 10, -4 }, { -20722, 10, -4 }, { 6843, 10, -4 }, { -3317, 10, -4 }, { 1714, 10, -4 }, { 2308, 10, -4 }, { -22932, 10, -4 }, { -31705, 10, -4 }, { -496, 10, -4 }, { 20718, 10, -4 }, { 371, 10, -4 }, { -12818, 10, -4 }, { -439, 10, -4 }, { 28122, 10, -4 }, { 7776, 10, -4 }, { 21651, 10, -4 }, { 3474, 10, -4 }, { -1054, 10, -4 }, { -8254, 10, -4 }, { 1373, 10, -3 }, { 20683, 10, -4 }, { 23867, 10, -4 }, { 39, 10, -2 }, { -10665, 10, -4 }, { 11385, 10, -4 }, { 1948, 10, -4 }, { -5142, 10, -4 }, { -14482, 10, -4 }, { -9113, 10, -4 }, { -14856, 10, -4 }, { 11514, 10, -4 }, { 13177, 10, -4 }, { -2124, 10, -4 }, { -32474, 10, -4 }, { -28314, 10, -4 }, { -35586, 10, -4 }, { -40099, 10, -4 }, { 7393, 10, -4 }, { 26009, 10, -4 }, { -10403, 10, -4 }, { -14533, 10, -4 }, { 38928, 10, -4 }, { 2742, 10, -4 }, { 27417, 10, -4 }, { 9341, 10, -4 }, { 879, 10, -4 }, { -12822, 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 "0030DF3400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1020915, 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 { 35523, 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 { "10190108 129 18262810699932730099", "10190206 1 18341040908835284213", "11421498 54 18266731558186882131", "11445158 3 17832693587253914622", "12058002 1 17970649577684936630", "12293681 4 18051136096369777198", "12788726 201 18196081369012350050", "12930653 34 18260562116606372699", "133893 2 17460846563417850946", "13540713 5 18264749026498899562", "140371 6 17543624687642309948", "14790565 3 18408042905442765064", "17980427 26 17387966478778771275", "19319366 153 18336264544239957576", "21033650 10 18197242397720795372", "21756936 100 18334298712503439120", "229495 10 17825652375151216101", "283562 15 18264199386722643627", "394222 165 18195531389417084096", "469060 322 17313097592364582653", "5171179 24 17557976527188779105", "563151 40 18410023138642872874", "59755656 520 18186525419145260464", "7288768 16 17967537886847775530" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62011, 10, -2 }, { 1118, 10, -2 }, { 509, 10, -2 }, { 222, 10, -2 }, { 1161, 10, -2 }, { 113, 10, -2 }, { 27, 10, -2 }, { -1433, 10, -2 }, { 171, 10, -2 }, { -351, 10, -2 }, { -113, 10, -2 }, { -67, 10, -2 }, { 223, 10, -2 }, { -283, 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 { 1322024, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 344, 10, 0 } } } } }, 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, 25, 95, 171, 152, 121, 159, 127, 178, 116, 82, 98, 176, 154, 136, 56, 177, 113, 88, 123, 14, 170, 12, 150, 168, 139, 160, 40, 26, 85, 99, 5, 163, 141, 144, 142, 24, 81, 137, 100, 122, 71, 165, 126, 151, 49, 133, 172, 132, 167, 52, 107, 110, 69, 51, 104, 114, 78, 91, 54, 103, 131, 7, 161, 16, 61, 130, 74, 115, 27, 65, 79, 175, 42, 118, 63, 138, 30, 164, 80, 45, 33, 117, 92, 41, 4, 149, 70, 53, 119, 129, 64, 101, 50, 10, 156, 66, 67, 112, 158, 108, 97, 6, 59, 105, 11, 62, 55, 83, 43, 153, 76, 73, 166, 75, 32, 57, 125, 36, 39, 46, 109, 72, 58, 174, 157, 93, 8, 23, 124, 147, 44, 169, 134, 102, 19, 148, 47, 89, 86, 35, 9, 21, 155, 2, 84, 90, 38, 28, 37, 48, 34, 68, 31, 146, 18, 17, 29, 140, 145, 77, 106, 87, 120, 143, 20, 128, 162, 60, 94, 135, 15, 22, 3, 111, 13, 96, 173 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.08", "11 0.57", "12 0.5", "13 -0.14", "14 -0.14", "15 0.12", "16 0.57", "17 -0.15", "18 0.24", "19 -0.15", "2 -0.57", "20 0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.11", "4 -0.73", "41 0.37", "43 0.15", "46 0.15", "5 -0.48", "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", "59 0.15", "6 0.3" } }, { 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 { 1, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "5 1 25 29 30 31 rings", "5 6 7 8 9 10 rings", "6 13 14 17 19 21 24 rings", "6 15 22 23 26 27 28 rings" } } }, count { heavy-atom 31, 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 } } }