PC-Compounds ::= { { id { id cid 20333608 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17 }, aid2 { 12, 40, 15, 41, 4, 7, 8, 9, 5, 18, 19, 6, 10, 20, 11, 21, 22, 12, 13, 23, 24, 25, 26, 27, 28, 29, 30, 31, 14, 32, 33, 16, 15, 34, 35, 36, 37, 17, 17, 38, 39 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 10, below 20, 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 }, conformers { { x { { 10151, 10, -4 }, { 353, 10, -2 }, { 73, 10, -3 }, { -12718, 10, -4 }, { -19976, 10, -4 }, { -3522, 10, -3 }, { 1223, 10, -3 }, { -196, 10, -3 }, { 5068, 10, -4 }, { -15143, 10, -4 }, { -43731, 10, -4 }, { 16286, 10, -4 }, { 18618, 10, -4 }, { -58548, 10, -4 }, { 29063, 10, -4 }, { 26731, 10, -4 }, { 33118, 10, -4 }, { -19576, 10, -4 }, { -11659, 10, -4 }, { -1826, 10, -3 }, { -38346, 10, -4 }, { -37344, 10, -4 }, { -10228, 10, -4 }, { 6774, 10, -4 }, { -4694, 10, -4 }, { 15022, 10, -4 }, { -1896, 10, -4 }, { 5229, 10, -4 }, { -17338, 10, -4 }, { -19803, 10, -4 }, { -4383, 10, -4 }, { -41961, 10, -4 }, { -41073, 10, -4 }, { 15796, 10, -4 }, { -61893, 10, -4 }, { -64463, 10, -4 }, { -60649, 10, -4 }, { 29991, 10, -4 }, { 41247, 10, -4 }, { 14278, 10, -4 }, { 31239, 10, -4 } }, y { { -14466, 10, -4 }, { 2121, 10, -3 }, { -13199, 10, -4 }, { -11277, 10, -4 }, { 2439, 10, -4 }, { -45, 10, -4 }, { -4551, 10, -4 }, { -11204, 10, -4 }, { -28008, 10, -4 }, { 12373, 10, -4 }, { 1259, 10, -3 }, { -5693, 10, -4 }, { 4489, 10, -4 }, { 9512, 10, -4 }, { 12385, 10, -4 }, { 2203, 10, -4 }, { 11242, 10, -4 }, { -18889, 10, -4 }, { -14013, 10, -4 }, { 694, 10, -3 }, { -7245, 10, -4 }, { -467, 10, -3 }, { -17582, 10, -4 }, { -13935, 10, -4 }, { -91, 10, -3 }, { -29777, 10, -4 }, { -34696, 10, -4 }, { -31416, 10, -4 }, { 8786, 10, -4 }, { 22189, 10, -4 }, { 14065, 10, -4 }, { 1708, 10, -3 }, { 20049, 10, -4 }, { 5707, 10, -4 }, { 2321, 10, -4 }, { 18649, 10, -4 }, { 5341, 10, -4 }, { 1419, 10, -4 }, { 17368, 10, -4 }, { -13846, 10, -4 }, { 20706, 10, -4 } }, z { { 19848, 10, -4 }, { -1383, 10, -3 }, { -7362, 10, -4 }, { 471, 10, -4 }, { -284, 10, -4 }, { 964, 10, -4 }, { -1876, 10, -4 }, { -22464, 10, -4 }, { -5623, 10, -4 }, { 10283, 10, -4 }, { -598, 10, -4 }, { 1142, 10, -3 }, { -10364, 10, -4 }, { 999, 10, -4 }, { -5556, 10, -4 }, { 1623, 10, -3 }, { 7742, 10, -4 }, { -3542, 10, -4 }, { 11026, 10, -4 }, { -10114, 10, -4 }, { -671, 10, -3 }, { 10692, 10, -4 }, { -25825, 10, -4 }, { -28511, 10, -4 }, { -24985, 10, -4 }, { -9879, 10, -4 }, { -10841, 10, -4 }, { 4759, 10, -4 }, { 20393, 10, -4 }, { 9049, 10, -4 }, { 9565, 10, -4 }, { -10436, 10, -4 }, { 6952, 10, -4 }, { -20761, 10, -4 }, { -6546, 10, -4 }, { -165, 10, -4 }, { 109, 10, -2 }, { 26567, 10, -4 }, { 11546, 10, -4 }, { 28632, 10, -4 }, { -22654, 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 "0136442800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 507036, 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 { 35731, 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 { "10498660 4 17989205971244670337", "11471102 22 16154249703167728464", "12138202 97 16629673110584857078", "12616999 72 18202002097493995737", "12633257 1 16805311215134821080", "12788726 201 17758395558049705794", "12892183 10 16153704319499062445", "13764800 53 18270967958896890243", "14142880 1 17319014227705900828", "14251764 38 17824527583810692781", "14252887 29 13912321274268875089", "15210252 30 17703795799342399257", "15534591 1 17899706940393346588", "15775835 57 18260548978122228020", "15848700 24 12468354648375443145", "15885798 251 12396297041748103551", "15906896 17 17973447890670255506", "16945 1 17981604076635935790", "17357990 137 18336539508399609800", "20231682 184 18334298660309463225", "20369508 70 8142074356586010689", "20645476 183 18337110197541259086", "20715895 44 17684071501897337909", "21524375 3 18131636664145468374", "21756936 100 17679595703408099436", "22802520 49 17202778131999246638", "23402539 116 17489010643841412856", "23419403 2 17337287694447982046", "23557571 272 17128730499282510392", "23559900 14 18055352440722242583", "23590187 302 15195285296590413561", "2748010 2 14977991201863891222", "276578 36 18343858909670944114", "298252 57 18271251615848680482", "3060560 45 16271919381489925445", "31174 14 16153973682593853152", "3323516 105 14548728560507696629", "430814 3 18408885178599803270", "44154327 71 18410856555635349405", "449060 62 18131352973471905049", "474 4 18409736140565033741", "4990 188 15410891864596827493", "7364860 26 17987236620906556878", "81228 2 17127033986726447478", "81539 233 18412825755306735823", "8272917 22 17822290150023496489", "9999458 23 18261397697977685638" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33811, 10, -2 }, { 777, 10, -2 }, { 212, 10, -2 }, { 163, 10, -2 }, { 1188, 10, -2 }, { 109, 10, -2 }, { 0, 10, 0 }, { -589, 10, -2 }, { -48, 10, -2 }, { -68, 10, -2 }, { -39, 10, -2 }, { -15, 10, -1 }, { 12, 10, -2 }, { -58, 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 { 679256, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2004, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 56, 77, 52, 58, 31, 37, 140, 95, 163, 68, 190, 192, 51, 91, 106, 88, 147, 21, 60, 15, 186, 143, 67, 89, 191, 164, 160, 34, 199, 120, 46, 157, 114, 169, 127, 81, 184, 111, 108, 167, 16, 128, 53, 36, 112, 44, 97, 178, 63, 64, 158, 73, 80, 193, 121, 174, 124, 79, 13, 177, 40, 5, 133, 26, 54, 148, 175, 74, 110, 32, 90, 170, 98, 187, 75, 131, 189, 155, 171, 66, 11, 50, 115, 87, 168, 27, 156, 176, 117, 129, 194, 105, 85, 183, 23, 134, 103, 145, 93, 126, 71, 65, 94, 57, 119, 17, 138, 159, 135, 166, 47, 19, 141, 100, 107, 92, 152, 70, 33, 136, 38, 84, 48, 195, 39, 14, 35, 72, 7, 149, 144, 99, 41, 28, 180, 69, 162, 118, 182, 76, 123, 132, 198, 22, 61, 116, 104, 125, 62, 153, 59, 139, 173, 18, 181, 196, 96, 146, 2, 150, 101, 25, 42, 49, 137, 188, 151, 165, 30, 6, 10, 20, 197, 82, 130, 154, 185, 4, 179, 109, 83, 3, 172, 113, 142, 161, 122, 43, 24, 86, 55, 9, 29, 8, 45, 12, 78, 102 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.53", "12 0.08", "13 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "2 -0.53", "3 0.14", "34 0.15", "38 0.15", "39 0.15", "40 0.45", "41 0.45", "7 -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 { 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 1 donor", "1 10 hydrophobe", "1 14 hydrophobe", "1 2 donor", "3 3 8 9 hydrophobe", "5 3 4 5 6 11 hydrophobe", "6 7 12 13 15 16 17 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 7 } } }