PC-Compounds ::= { { id { id cid 44528704 }, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { cl, cl, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30, 30, 32, 32, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 27, 31, 7, 18, 20, 10, 11, 12, 15, 17, 20, 8, 15, 16, 10, 36, 37, 13, 14, 19, 38, 39, 40, 13, 41, 42, 14, 43, 44, 45, 46, 47, 48, 49, 50, 21, 22, 18, 51, 52, 53, 54, 23, 24, 25, 27, 55, 28, 56, 29, 59, 30, 60, 26, 57, 58, 32, 61, 62, 31, 31, 63, 33, 64, 33, 65, 34, 66, 67, 68, 35, 69, 70, 71, 72, 73 }, order { single, single, single, single, 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, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 15, below 16, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { -23473, 10, -4 }, { -2925, 10, -3 }, { -25036, 10, -4 }, { -35443, 10, -4 }, { 14961, 10, -4 }, { -34637, 10, -4 }, { -23191, 10, -4 }, { -8965, 10, -4 }, { 43325, 10, -4 }, { 1566, 10, -4 }, { 24634, 10, -4 }, { 18952, 10, -4 }, { 38606, 10, -4 }, { 32713, 10, -4 }, { -3398, 10, -3 }, { -24709, 10, -4 }, { -36301, 10, -4 }, { -2532, 10, -3 }, { 56998, 10, -4 }, { -34355, 10, -4 }, { -23588, 10, -4 }, { -27205, 10, -4 }, { 65844, 10, -4 }, { 60727, 10, -4 }, { -32541, 10, -4 }, { -32435, 10, -4 }, { -24961, 10, -4 }, { -28579, 10, -4 }, { 78422, 10, -4 }, { 73303, 10, -4 }, { -27457, 10, -4 }, { -29938, 10, -4 }, { 82151, 10, -4 }, { -16593, 10, -4 }, { -14244, 10, -4 }, { -738, 10, -3 }, { -7727, 10, -4 }, { 44186, 10, -4 }, { 602, 10, -4 }, { 114, 10, -4 }, { 2503, 10, -3 }, { 21592, 10, -4 }, { 11851, 10, -4 }, { 19163, 10, -4 }, { 45649, 10, -4 }, { 37961, 10, -4 }, { 3215, 10, -3 }, { 35538, 10, -4 }, { -32408, 10, -4 }, { -4392, 10, -3 }, { -36246, 10, -4 }, { -46119, 10, -4 }, { -15518, 10, -4 }, { -27244, 10, -4 }, { -21663, 10, -4 }, { -28134, 10, -4 }, { -40697, 10, -4 }, { -23032, 10, -4 }, { 63051, 10, -4 }, { 5412, 10, -3 }, { -24705, 10, -4 }, { -4202, 10, -3 }, { -30516, 10, -4 }, { 85307, 10, -4 }, { 76189, 10, -4 }, { -38124, 10, -4 }, { -30006, 10, -4 }, { 91937, 10, -4 }, { -16264, 10, -4 }, { -837, 10, -3 }, { -14069, 10, -4 }, { -4642, 10, -4 }, { -22109, 10, -4 } }, y { { -30239, 10, -4 }, { -5819, 10, -3 }, { -9807, 10, -4 }, { 37704, 10, -4 }, { -5884, 10, -4 }, { 14934, 10, -4 }, { -6669, 10, -4 }, { -1194, 10, -4 }, { -7186, 10, -4 }, { -1138, 10, -3 }, { -12396, 10, -4 }, { -7282, 10, -4 }, { -6356, 10, -4 }, { -105, 10, -3 }, { 3573, 10, -4 }, { -19666, 10, -4 }, { 1108, 10, -3 }, { 1379, 10, -4 }, { -935, 10, -4 }, { 28393, 10, -4 }, { -19411, 10, -4 }, { -31712, 10, -4 }, { -6341, 10, -4 }, { 10219, 10, -4 }, { 31442, 10, -4 }, { 46463, 10, -4 }, { -31201, 10, -4 }, { -43502, 10, -4 }, { -594, 10, -4 }, { 15967, 10, -4 }, { -43246, 10, -4 }, { 50149, 10, -4 }, { 1056, 10, -3 }, { 44545, 10, -4 }, { 47831, 10, -4 }, { 8067, 10, -4 }, { 1612, 10, -4 }, { -17877, 10, -4 }, { -20997, 10, -4 }, { -13457, 10, -4 }, { -23207, 10, -4 }, { -11016, 10, -4 }, { -2217, 10, -4 }, { -17849, 10, -4 }, { -11573, 10, -4 }, { 3997, 10, -4 }, { 9809, 10, -4 }, { -2555, 10, -4 }, { 6828, 10, -4 }, { -1087, 10, -4 }, { 19807, 10, -4 }, { 627, 10, -3 }, { 6237, 10, -4 }, { -2458, 10, -4 }, { -10063, 10, -4 }, { -32368, 10, -4 }, { 26878, 10, -4 }, { 26923, 10, -4 }, { -15014, 10, -4 }, { 14974, 10, -4 }, { 51206, 10, -4 }, { 50805, 10, -4 }, { -52804, 10, -4 }, { -4797, 10, -4 }, { 24694, 10, -4 }, { 46272, 10, -4 }, { 61064, 10, -4 }, { 15046, 10, -4 }, { 3365, 10, -3 }, { 48585, 10, -4 }, { 58658, 10, -4 }, { 43756, 10, -4 }, { 43548, 10, -4 } }, z { { -3684, 10, -3 }, { -21576, 10, -4 }, { 23642, 10, -4 }, { 19043, 10, -4 }, { 9489, 10, -4 }, { 14596, 10, -4 }, { 9674, 10, -4 }, { 739, 10, -3 }, { 2198, 10, -4 }, { 11575, 10, -4 }, { 18431, 10, -4 }, { -4583, 10, -4 }, { 16797, 10, -4 }, { -7068, 10, -4 }, { 5342, 10, -4 }, { 1582, 10, -4 }, { 28553, 10, -4 }, { 32493, 10, -4 }, { 208, 10, -4 }, { 11024, 10, -4 }, { -12318, 10, -4 }, { 8159, 10, -4 }, { -9124, 10, -4 }, { 7705, 10, -4 }, { -363, 10, -3 }, { -5966, 10, -4 }, { -19643, 10, -4 }, { 835, 10, -4 }, { -10956, 10, -4 }, { 5874, 10, -4 }, { -13067, 10, -4 }, { -20622, 10, -4 }, { -3457, 10, -4 }, { -25551, 10, -4 }, { -40208, 10, -4 }, { 13046, 10, -4 }, { -3131, 10, -4 }, { -24, 10, -3 }, { 6418, 10, -4 }, { 22255, 10, -4 }, { 16553, 10, -4 }, { 28882, 10, -4 }, { -11203, 10, -4 }, { -7568, 10, -4 }, { 23395, 10, -4 }, { 20325, 10, -4 }, { -5516, 10, -4 }, { -17562, 10, -4 }, { -4958, 10, -4 }, { 569, 10, -3 }, { 35149, 10, -4 }, { 29361, 10, -4 }, { 32777, 10, -4 }, { 42565, 10, -4 }, { -17522, 10, -4 }, { 18955, 10, -4 }, { -9338, 10, -4 }, { -6567, 10, -4 }, { -15046, 10, -4 }, { 1486, 10, -3 }, { 22, 10, -3 }, { -2854, 10, -4 }, { 6119, 10, -4 }, { -18228, 10, -4 }, { 1166, 10, -3 }, { -26805, 10, -4 }, { -2165, 10, -3 }, { -4896, 10, -4 }, { -24696, 10, -4 }, { -19536, 10, -4 }, { -41814, 10, -4 }, { -43523, 10, -4 }, { -46505, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.17" }, value sval "02A7744000000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 814502, 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 { 45673, 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 18057056722458225377", "10816530 145 16009042703908363848", "11101153 10 18053103119067764088", "11434127 23 17346610646670803296", "11828422 8 17472141674391745927", "11991303 11 18201432541543718223", "13165054 60 17685750807922726802", "13690498 29 17916866953727779098", "13911987 19 18057320587836991801", "14114206 34 18196914764192958091", "14202776 33 18199475527258462092", "14400156 147 11739559987433643856", "14856354 85 17532681038083284874", "15876981 60 18339930436461407580", "16114785 44 18187922837804063125", "16992828 155 18114460055021748276", "20505436 4 18337399248672210018", "21716022 299 17548411970243865591", "23523766 6 17622156189244315159", "23569914 2 17768484480064335696", "25019877 29 18059031501412960647", "3418910 222 17828778566536218812", "376196 1 17538557708833333617", "44249763 50 18411692180652395360", "44802255 64 18339651044375231543", "484985 159 14261351396810687111", "5219985 13 18045776784849211061", "6608658 132 18187356627807011709" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70232, 10, -2 }, { 1568, 10, -2 }, { 773, 10, -2 }, { 345, 10, -2 }, { 5199, 10, -2 }, { 343, 10, -2 }, { -16, 10, -1 }, { 323, 10, -2 }, { -55, 10, -2 }, { -1763, 10, -2 }, { -865, 10, -2 }, { -483, 10, -2 }, { 163, 10, -2 }, { -157, 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 { 145161, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4019, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.17" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 8, 52, 85, 104, 180, 176, 98, 114, 119, 198, 194, 183, 182, 126, 4, 179, 160, 96, 138, 195, 110, 68, 148, 188, 13, 142, 121, 151, 107, 118, 169, 56, 193, 117, 36, 76, 58, 178, 71, 88, 16, 132, 116, 190, 177, 65, 18, 186, 127, 44, 170, 6, 175, 189, 157, 50, 38, 79, 187, 67, 87, 73, 155, 62, 164, 122, 78, 191, 81, 59, 128, 102, 161, 125, 80, 90, 49, 109, 115, 83, 159, 91, 75, 19, 51, 70, 173, 136, 74, 55, 26, 24, 129, 60, 201, 93, 7, 108, 135, 146, 131, 95, 124, 167, 27, 20, 172, 154, 143, 165, 15, 162, 100, 32, 134, 77, 133, 43, 17, 31, 199, 21, 112, 111, 185, 61, 22, 130, 34, 196, 101, 40, 123, 153, 53, 197, 84, 120, 156, 184, 48, 12, 163, 92, 166, 150, 89, 144, 174, 113, 45, 192, 103, 171, 35, 168, 25, 141, 94, 72, 139, 149, 69, 29, 28, 1, 158, 2, 66, 99, 140, 39, 30, 106, 200, 42, 46, 5, 3, 181, 10, 57, 41, 97, 147, 54, 63, 9, 137, 64, 47, 23, 82, 86, 33, 37, 105, 14, 11, 152, 145 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.18", "10 0.27", "11 0.27", "12 0.27", "15 0.3", "16 -0.14", "17 0.3", "18 0.28", "19 -0.14", "2 -0.18", "20 0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.06", "27 0.18", "28 -0.15", "29 -0.15", "3 -0.56", "30 -0.15", "31 0.18", "33 -0.15", "4 -0.57", "5 -0.81", "55 0.15", "56 0.15", "59 0.15", "6 -0.66", "60 0.15", "63 0.15", "64 0.15", "65 0.15", "68 0.15", "7 0.42", "9 0.14" } }, { 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 { 124, 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 { "9", "1 3 acceptor", "1 35 hydrophobe", "1 4 acceptor", "1 5 cation", "4 25 26 32 34 hydrophobe", "6 16 21 22 27 28 31 rings", "6 19 23 24 29 30 33 rings", "6 3 6 7 15 17 18 rings", "6 5 9 11 12 13 14 rings" } } }, count { heavy-atom 35, 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 1 } } }