PC-Compounds ::= { { id { id cid 60336500 }, 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 }, element { o, o, o, o, n, 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 }, charge { { aid 3, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24 }, aid2 { 13, 16, 14, 6, 6, 7, 11, 14, 25, 8, 13, 26, 9, 27, 28, 10, 29, 30, 12, 31, 32, 12, 33, 34, 35, 36, 15, 17, 18, 37, 18, 19, 20, 21, 38, 22, 39, 40, 23, 41, 24, 42, 43, 44, 45, 25, 46, 25, 47 }, order { single, single, double, single, double, 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, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 13, 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 }, conformers { { x { { -362, 10, -4 }, { -15089, 10, -4 }, { 50248, 10, -4 }, { 46162, 10, -4 }, { -21224, 10, -4 }, { 4236, 10, -3 }, { -17422, 10, -4 }, { -28957, 10, -4 }, { -36667, 10, -4 }, { -48017, 10, -4 }, { -35229, 10, -4 }, { -43571, 10, -4 }, { -9922, 10, -4 }, { -1222, 10, -3 }, { -10725, 10, -4 }, { 4999, 10, -4 }, { 189, 10, -3 }, { -1036, 10, -4 }, { 15685, 10, -4 }, { 10845, 10, -4 }, { 6347, 10, -4 }, { 29187, 10, -4 }, { 24254, 10, -4 }, { 19755, 10, -4 }, { 28709, 10, -4 }, { -10354, 10, -4 }, { -24627, 10, -4 }, { -35819, 10, -4 }, { -29871, 10, -4 }, { -41145, 10, -4 }, { -54906, 10, -4 }, { -53805, 10, -4 }, { -3927, 10, -3 }, { -35578, 10, -4 }, { -38088, 10, -4 }, { -52606, 10, -4 }, { -1744, 10, -3 }, { 1246, 10, -4 }, { 12811, 10, -4 }, { 16927, 10, -4 }, { 7516, 10, -4 }, { -554, 10, -4 }, { 32526, 10, -4 }, { 36794, 10, -4 }, { 28477, 10, -4 }, { 30942, 10, -4 }, { 22868, 10, -4 } }, y { { -21436, 10, -4 }, { 24993, 10, -4 }, { 6216, 10, -4 }, { 19574, 10, -4 }, { 6532, 10, -4 }, { 13194, 10, -4 }, { -3891, 10, -4 }, { -9356, 10, -4 }, { 1536, 10, -4 }, { 7644, 10, -4 }, { 7479, 10, -4 }, { 15595, 10, -4 }, { -155, 10, -2 }, { 15992, 10, -4 }, { -21548, 10, -4 }, { -31384, 10, -4 }, { 15268, 10, -4 }, { -31865, 10, -4 }, { -39279, 10, -4 }, { 7574, 10, -4 }, { 22276, 10, -4 }, { -31985, 10, -4 }, { 6888, 10, -4 }, { 21589, 10, -4 }, { 13894, 10, -4 }, { 871, 10, -4 }, { -16132, 10, -4 }, { -15547, 10, -4 }, { 9361, 10, -4 }, { -3013, 10, -4 }, { -297, 10, -4 }, { 1431, 10, -3 }, { -2563, 10, -4 }, { 12537, 10, -4 }, { 24541, 10, -4 }, { 19097, 10, -4 }, { -18891, 10, -4 }, { -38772, 10, -4 }, { -41849, 10, -4 }, { -48761, 10, -4 }, { 2158, 10, -4 }, { 28293, 10, -4 }, { -29526, 10, -4 }, { -38292, 10, -4 }, { -22643, 10, -4 }, { 799, 10, -4 }, { 27175, 10, -4 } }, z { { 6119, 10, -4 }, { -18129, 10, -4 }, { -1681, 10, -4 }, { 15253, 10, -4 }, { -4954, 10, -4 }, { 514, 10, -3 }, { 4934, 10, -4 }, { 13593, 10, -4 }, { 21075, 10, -4 }, { 12896, 10, -4 }, { -9209, 10, -4 }, { 653, 10, -4 }, { -1497, 10, -4 }, { -10241, 10, -4 }, { -13826, 10, -4 }, { -143, 10, -3 }, { -6264, 10, -4 }, { -13782, 10, -4 }, { 4854, 10, -4 }, { -13694, 10, -4 }, { 4943, 10, -4 }, { 5147, 10, -4 }, { -9916, 10, -4 }, { 8723, 10, -4 }, { 1293, 10, -4 }, { 11843, 10, -4 }, { 21086, 10, -4 }, { 7678, 10, -4 }, { 2465, 10, -3 }, { 30002, 10, -4 }, { 9749, 10, -4 }, { 19408, 10, -4 }, { -10862, 10, -4 }, { -18929, 10, -4 }, { 3848, 10, -4 }, { -4489, 10, -4 }, { -21864, 10, -4 }, { -21773, 10, -4 }, { 15119, 10, -4 }, { -508, 10, -4 }, { -22507, 10, -4 }, { 10802, 10, -4 }, { -4991, 10, -4 }, { 9849, 10, -4 }, { 10819, 10, -4 }, { -15945, 10, -4 }, { 17512, 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 "0398A97400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 528441, 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 { 45754, 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 { "11370993 70 18130514131540478257", "11578080 2 14115813251367049417", "12035759 4 18127391549189390999", "12166972 35 12391520788980682576", "12422481 6 18116131325996769642", "12592029 89 18409740573050359371", "12633257 1 18270676605801659408", "12788726 201 17548990304327282495", "12839892 36 18191603049763262603", "13004483 165 17121689316506514335", "13140716 1 18265624366983254197", "14022349 108 18339364050360004267", "15420108 30 18201444653625766623", "1813 80 12035726475247207353", "20600515 1 18199761395465262708", "20905425 154 18190191083042471055", "21421861 104 17983873176382840681", "21731228 192 18341058526585130515", "22182313 1 17823137814076602437", "23419403 2 17826504475282585527", "23558518 356 17910953874402714285", "23559900 14 17460893795194472503", "23728640 28 18192140714679436674", "3027735 51 18052511533908146950", "3298306 158 18336261254395202804", "465052 167 17170698824113607097", "5265222 85 18262811773917302940", "58807428 26 18410575119112650658", "5895379 119 15762210873836949913", "81228 2 17405720649625882319", "9862522 239 18262503866814955965" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48105, 10, -2 }, { 768, 10, -2 }, { 432, 10, -2 }, { 159, 10, -2 }, { 7, 10, -2 }, { 422, 10, -2 }, { -5, 10, -2 }, { -44, 10, -1 }, { -348, 10, -2 }, { 366, 10, -2 }, { 14, 10, -2 }, { -83, 10, -2 }, { -21, 10, -2 }, { 64, 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 { 1020912, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2684, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 78, 52, 71, 79, 11, 105, 98, 42, 60, 6, 53, 70, 34, 73, 86, 57, 104, 7, 106, 92, 12, 80, 58, 99, 87, 89, 90, 97, 95, 4, 51, 67, 31, 40, 50, 28, 59, 93, 109, 35, 55, 17, 24, 81, 91, 43, 21, 30, 77, 33, 101, 41, 54, 66, 63, 61, 102, 72, 25, 29, 37, 2, 76, 47, 74, 49, 27, 46, 88, 13, 10, 64, 69, 48, 20, 26, 85, 94, 68, 56, 84, 36, 3, 22, 100, 16, 65, 75, 45, 18, 14, 96, 103, 19, 8, 83, 108, 32, 62, 39, 44, 15, 82, 23, 9, 38, 107, 5 } } } } }, 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 -0.28", "11 0.3", "13 -0.04", "14 0.54", "15 -0.15", "16 -0.04", "17 0.09", "18 -0.15", "19 0.18", "2 -0.57", "20 -0.15", "21 -0.15", "23 -0.15", "24 -0.15", "25 0.13", "3 -0.52", "37 0.15", "38 0.15", "4 -0.52", "41 0.15", "42 0.15", "46 0.15", "47 0.15", "5 -0.66", "6 0.91", "7 0.48" } }, { 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 { 64, 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 1 acceptor", "1 2 acceptor", "1 22 hydrophobe", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "5 1 13 15 16 18 rings", "6 17 20 21 23 24 25 rings", "7 5 7 8 9 10 11 12 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 1 } } }