PC-Compounds ::= { { id { id cid 65277079 }, 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 }, element { s, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 4, 11, 5, 11, 21, 11, 14, 14, 6, 7, 18, 8, 19, 20, 9, 10, 22, 23, 24, 12, 25, 13, 26, 15, 27, 15, 28, 16, 29, 17, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 7, below 18, 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 }, conformers { { x { { 23582, 10, -4 }, { 199, 10, -4 }, { 15902, 10, -4 }, { 34195, 10, -4 }, { -9888, 10, -4 }, { -18825, 10, -4 }, { -17874, 10, -4 }, { -10861, 10, -4 }, { -22922, 10, -4 }, { -20176, 10, -4 }, { 12067, 10, -4 }, { -30271, 10, -4 }, { -27525, 10, -4 }, { 2834, 10, -3 }, { -32573, 10, -4 }, { 35139, 10, -4 }, { 41491, 10, -4 }, { -4823, 10, -4 }, { -26277, 10, -4 }, { -24421, 10, -4 }, { -1895, 10, -4 }, { -496, 10, -3 }, { -17675, 10, -4 }, { -4085, 10, -4 }, { -21209, 10, -4 }, { -16578, 10, -4 }, { -34207, 10, -4 }, { -29362, 10, -4 }, { -38306, 10, -4 }, { 27908, 10, -4 }, { 42917, 10, -4 }, { 49006, 10, -4 }, { 46365, 10, -4 }, { 33932, 10, -4 } }, y { { 10146, 10, -4 }, { 14448, 10, -4 }, { -1875, 10, -4 }, { -1321, 10, -4 }, { 12528, 10, -4 }, { 24996, 10, -4 }, { 17, 10, -4 }, { 37635, 10, -4 }, { -7757, 10, -4 }, { -3726, 10, -4 }, { 7375, 10, -4 }, { -19274, 10, -4 }, { -15242, 10, -4 }, { -6377, 10, -4 }, { -23016, 10, -4 }, { -169, 10, -2 }, { -11659, 10, -4 }, { 112, 10, -2 }, { 2351, 10, -3 }, { 26517, 10, -4 }, { 21013, 10, -4 }, { 36458, 10, -4 }, { 46082, 10, -4 }, { 40231, 10, -4 }, { -4937, 10, -4 }, { 2204, 10, -4 }, { -25324, 10, -4 }, { -18133, 10, -4 }, { -31976, 10, -4 }, { -24741, 10, -4 }, { -21719, 10, -4 }, { -3991, 10, -4 }, { -19834, 10, -4 }, { -7225, 10, -4 } }, z { { -1818, 10, -3 }, { -5321, 10, -4 }, { 2762, 10, -4 }, { -12185, 10, -4 }, { 4918, 10, -4 }, { 6003, 10, -4 }, { 1864, 10, -4 }, { 902, 10, -3 }, { 12288, 10, -4 }, { -11373, 10, -4 }, { -576, 10, -3 }, { 9474, 10, -4 }, { -14188, 10, -4 }, { -133, 10, -3 }, { -3764, 10, -4 }, { 6416, 10, -4 }, { 19356, 10, -4 }, { 14581, 10, -4 }, { 13917, 10, -4 }, { -3318, 10, -4 }, { -12797, 10, -4 }, { 18164, 10, -4 }, { 10469, 10, -4 }, { 832, 10, -4 }, { 22642, 10, -4 }, { -19735, 10, -4 }, { 1759, 10, -3 }, { -24495, 10, -4 }, { -5957, 10, -4 }, { 8962, 10, -4 }, { 367, 10, -4 }, { 17195, 10, -4 }, { 24757, 10, -4 }, { 25925, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03E40C9700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 264173, 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 { 35752, 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 { "11137873 295 16515684390643815746", "11357001 24 18339648832646084489", "11578080 2 18188188979722063276", "12363563 72 18342166825705685063", "12500047 106 17912363117997935240", "12553582 1 18270127927655154407", "12788726 201 18338531763197394121", "12824470 246 18040721397872207531", "13083527 12 17842530089080367008", "13583140 156 17201898381301033530", "13931106 250 18129928001906873991", "14178342 30 18265891346503233490", "14289901 80 18201707432788887370", "14787075 74 17977674439453552988", "15099037 8 18260269633543968848", "15375462 189 18192164891087249451", "15842332 3 18042422261130590356", "15906896 17 18267596701922802681", "20361792 2 18129386071597245663", "20671657 53 17385994083672912726", "20832881 197 18262796389175896747", "21452121 199 18266450078439937528", "21524375 3 17763748693834412305", "21731228 192 17693105067291144617", "21731516 1 18270688674274216767", "23184049 29 18413386544712453984", "23419403 2 16531086465284460929", "23500284 5 18335430075075600851", "23526113 38 18047722040341386845", "23532345 11 18268701719629788346", "23557571 272 17917712353710159856", "23598288 3 18264791903346975173", "23598291 2 17970085352362915996", "23598294 1 18199775615959002789", "23728640 28 18195526987254829923", "3086196 2 18341598292373504104", "5161694 15 13767922374002551778", "603831 33 18263660591928818692", "6049 1 17131840824477878100", "6992083 37 17970353602993209164", "7615 1 18114468877205742276", "81228 2 18201727202180855609", "85463 6 18342164579495850390", "90316 7 18272661142579511961" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33876, 10, -2 }, { 68, 10, -1 }, { 316, 10, -2 }, { 165, 10, -2 }, { 495, 10, -2 }, { 281, 10, -2 }, { -13, 10, -2 }, { -521, 10, -2 }, { 95, 10, -2 }, { -245, 10, -2 }, { 11, 10, -1 }, { 86, 10, -2 }, { -18, 10, -2 }, { -168, 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 { 688636, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1991, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 5, 242, 257, 167, 212, 189, 170, 237, 129, 133, 49, 223, 31, 185, 178, 39, 238, 243, 206, 174, 222, 204, 159, 78, 122, 254, 97, 244, 245, 86, 181, 102, 190, 85, 211, 183, 241, 233, 115, 235, 196, 217, 108, 186, 17, 202, 256, 203, 145, 101, 239, 232, 62, 111, 103, 249, 180, 73, 69, 187, 65, 105, 251, 176, 236, 215, 177, 63, 135, 231, 154, 191, 201, 169, 160, 109, 166, 114, 199, 246, 161, 126, 110, 224, 218, 72, 82, 123, 182, 258, 188, 205, 88, 138, 121, 228, 139, 208, 53, 194, 60, 68, 225, 213, 234, 173, 259, 26, 70, 23, 248, 125, 219, 209, 255, 92, 131, 33, 106, 81, 207, 229, 247, 42, 25, 172, 52, 22, 140, 163, 220, 127, 168, 128, 175, 193, 252, 179, 46, 34, 240, 47, 164, 153, 50, 216, 32, 117, 83, 130, 197, 143, 151, 226, 95, 124, 221, 58, 210, 195, 150, 48, 119, 11, 230, 200, 51, 113, 40, 148, 90, 112, 136, 147, 37, 80, 156, 56, 94, 98, 253, 137, 227, 87, 45, 27, 93, 84, 149, 250, 4, 162, 116, 192, 89, 28, 77, 64, 19, 134, 74, 158, 157, 61, 14, 44, 165, 55, 36, 96, 59, 54, 57, 144, 104, 171, 214, 35, 67, 30, 99, 16, 141, 107, 71, 198, 142, 41, 100, 120, 12, 29, 184, 152, 20, 9, 38, 79, 24, 43, 132, 3, 18, 146, 6, 75, 118, 8, 7, 66, 76, 2, 10, 21, 15, 155, 13, 91 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 0.18", "10 -0.15", "11 0.46", "12 -0.15", "13 -0.15", "14 0.34", "15 -0.15", "16 0.18", "2 -0.85", "21 0.4", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "4 -0.51", "5 0.51", "7 -0.14", "9 -0.15" } }, { 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 { 5, 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 17 hydrophobe", "1 2 donor", "1 8 hydrophobe", "3 2 3 11 cation", "3 3 4 14 cation", "5 1 3 4 11 14 rings", "6 7 9 10 12 13 15 rings" } } }, count { heavy-atom 17, 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 3 } } }