PC-Compounds ::= { { id { id cid 67247239 }, 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 }, element { s, f, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 6, 13, 17, 7, 9, 13, 8, 10, 28, 13, 14, 14, 10, 11, 22, 9, 12, 23, 24, 25, 26, 27, 29, 30, 31, 32, 33, 34, 15, 16, 35, 36, 17, 18, 19, 20, 37, 21, 38, 21, 39, 40 }, order { single, single, single, single, single, single, single, 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, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 3, top 10, bottom 11, below 22, parity any, type tetrahedral }, tetrahedral { center 8, above 4, top 9, bottom 12, below 23, 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 }, conformers { { x { { -8716, 10, -4 }, { 25188, 10, -4 }, { -22384, 10, -4 }, { -47194, 10, -4 }, { 659, 10, -4 }, { 7206, 10, -4 }, { -25334, 10, -4 }, { -43429, 10, -4 }, { -33847, 10, -4 }, { -35276, 10, -4 }, { -30625, 10, -4 }, { -56058, 10, -4 }, { -10346, 10, -4 }, { 10127, 10, -4 }, { 23588, 10, -4 }, { 3271, 10, -3 }, { 32956, 10, -4 }, { 40828, 10, -4 }, { 41318, 10, -4 }, { 49192, 10, -4 }, { 49437, 10, -4 }, { -16153, 10, -4 }, { -38479, 10, -4 }, { -30746, 10, -4 }, { -3905, 10, -3 }, { -30374, 10, -4 }, { -38327, 10, -4 }, { -53527, 10, -4 }, { -39862, 10, -4 }, { -23269, 10, -4 }, { -32674, 10, -4 }, { -61563, 10, -4 }, { -62788, 10, -4 }, { -53538, 10, -4 }, { 22695, 10, -4 }, { 28576, 10, -4 }, { 40716, 10, -4 }, { 41505, 10, -4 }, { 5551, 10, -3 }, { 55948, 10, -4 } }, y { { -24421, 10, -4 }, { 19224, 10, -4 }, { -939, 10, -4 }, { 12388, 10, -4 }, { -214, 10, -3 }, { -24712, 10, -4 }, { 11675, 10, -4 }, { 789, 10, -4 }, { -8462, 10, -4 }, { 20026, 10, -4 }, { 8751, 10, -4 }, { -6772, 10, -4 }, { -7583, 10, -4 }, { -12187, 10, -4 }, { -8953, 10, -4 }, { -2238, 10, -4 }, { 11666, 10, -4 }, { -10018, 10, -4 }, { 17791, 10, -4 }, { -3894, 10, -4 }, { 1001, 10, -3 }, { 17616, 10, -4 }, { 4311, 10, -4 }, { -16155, 10, -4 }, { -13495, 10, -4 }, { 23753, 10, -4 }, { 28844, 10, -4 }, { 18369, 10, -4 }, { 2877, 10, -4 }, { 3114, 10, -4 }, { 18086, 10, -4 }, { -10436, 10, -4 }, { -346, 10, -4 }, { -15406, 10, -4 }, { -2441, 10, -4 }, { -17993, 10, -4 }, { -2086, 10, -3 }, { 28616, 10, -4 }, { -9951, 10, -4 }, { 14779, 10, -4 } }, z { { 134, 10, -4 }, { -10178, 10, -4 }, { -165, 10, -4 }, { 4626, 10, -4 }, { -7467, 10, -4 }, { -5014, 10, -4 }, { -7249, 10, -4 }, { 12769, 10, -4 }, { 5116, 10, -4 }, { 964, 10, -4 }, { -21342, 10, -4 }, { 16859, 10, -4 }, { -2758, 10, -4 }, { -8519, 10, -4 }, { -13552, 10, -4 }, { -3371, 10, -4 }, { -2291, 10, -4 }, { 4883, 10, -4 }, { 7043, 10, -4 }, { 14217, 10, -4 }, { 15296, 10, -4 }, { -821, 10, -3 }, { 2192, 10, -3 }, { 1228, 10, -3 }, { -3136, 10, -4 }, { 10052, 10, -4 }, { -4786, 10, -4 }, { 9929, 10, -4 }, { -21165, 10, -4 }, { -2718, 10, -3 }, { -26688, 10, -4 }, { 8121, 10, -4 }, { 22644, 10, -4 }, { 23111, 10, -4 }, { -22349, 10, -4 }, { -17306, 10, -4 }, { 4145, 10, -4 }, { 7882, 10, -4 }, { 20647, 10, -4 }, { 22565, 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 "04021C8700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 405, 10, -1 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35748, 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 { "10319926 262 18113900403528765690", "10498660 4 11600005466235926652", "10692045 39 17916856925512088002", "12403259 118 18187082849717878125", "12403259 415 18410860932127558790", "12596602 18 17022902367543938640", "12616971 3 17131548345293925326", "12633257 1 18337107977154099364", "12670546 177 12535342394102783602", "12839892 36 17894635850884982475", "12892183 10 17531516629710649112", "12925494 130 18051417267142639449", "13533116 47 13840563877370794093", "13544653 18 11891335339670032854", "13583140 156 17458891682992881559", "13675066 3 17894906304869648246", "13914758 101 15285348515121115431", "14178342 30 17968948461714027141", "14251764 30 15647606741206733666", "14251764 75 17842556529221496920", "14341114 176 18186805785666954960", "14366163 111 14189578524491427162", "14790565 3 9148691558362688103", "15183329 4 7853585582644235987", "15188451 53 16588300626925268907", "17870717 6 9583518724696620145", "1813 80 13840266949086441078", "18186145 218 18202007599004561798", "18222031 100 13551191112621599434", "18785283 64 18198068182107974713", "193927 3 13117999972518068648", "20281475 54 10881394310154317758", "20645477 56 18341896281320438183", "20715895 44 18268707199855817745", "20871999 31 11959726079735498671", "21033648 29 18334566911266784868", "21401589 2 17987788739268533962", "21637258 2 14706918532859566552", "21792934 111 18187939327191243945", "22079108 93 18059581312634532171", "22849339 104 12679166237815988941", "22950370 63 10665228103366373622", "23559900 14 17970641679414022095", "23596394 208 9799688182120614106", "2838139 119 15913037730012093008", "2871803 45 9295291642753097580", "3004659 81 11671515452075925516", "312425 83 14189035365974198480", "3472631 163 15841550786197721457", "4259306 186 11169907273673858656", "4280585 95 8858786660699319928", "4463277 69 12324243875299399994", "474 4 18060699476935769098", "49207404 50 18335712632173294235", "495365 180 17275390898084755350", "5104073 3 18264500481795564131", "543368 44 15626213633311106369", "57724786 102 18131069389983231152", "58807428 26 18334856125695740378", "6328613 192 18412543237476132140", "633830 44 17846501404741591182", "6913067 236 18187080668259438319", "7097593 13 18114168783756780498", "7808743 9 18124601035933213212", "94968 8 10953460726366119406", "960060 61 9079116644093440970" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40882, 10, -2 }, { 1206, 10, -2 }, { 222, 10, -2 }, { 156, 10, -2 }, { 65, 10, -2 }, { 33, 10, -2 }, { -7, 10, -2 }, { -4, 10, 0 }, { 667, 10, -2 }, { -14, 10, -2 }, { -21, 10, -2 }, { 56, 10, -2 }, { -17, 10, -2 }, { 101, 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 { 850842, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2358, 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, 219, 110, 172, 206, 183, 155, 46, 196, 123, 62, 74, 171, 190, 195, 197, 115, 53, 130, 106, 192, 83, 85, 149, 134, 165, 181, 142, 175, 191, 86, 90, 39, 210, 126, 214, 58, 151, 84, 60, 64, 72, 54, 27, 14, 78, 121, 203, 40, 135, 120, 138, 69, 208, 94, 109, 68, 93, 96, 55, 166, 199, 118, 169, 37, 194, 33, 133, 150, 193, 212, 211, 218, 127, 22, 202, 49, 67, 102, 154, 119, 128, 56, 125, 158, 12, 82, 201, 189, 157, 116, 15, 186, 167, 159, 148, 161, 143, 139, 61, 70, 117, 107, 112, 108, 98, 31, 179, 87, 146, 122, 24, 200, 89, 147, 101, 220, 104, 97, 17, 71, 182, 7, 170, 213, 76, 174, 111, 21, 137, 51, 92, 26, 129, 177, 124, 77, 16, 48, 44, 180, 105, 168, 59, 176, 204, 28, 34, 178, 187, 103, 52, 35, 173, 145, 144, 188, 88, 160, 50, 91, 66, 198, 131, 73, 141, 45, 13, 25, 32, 207, 163, 216, 184, 217, 156, 57, 5, 209, 114, 80, 75, 81, 4, 113, 136, 99, 3, 42, 19, 20, 43, 18, 47, 79, 36, 162, 29, 30, 6, 152, 140, 63, 38, 65, 95, 205, 11, 132, 8, 215, 100, 185, 10, 9, 23, 153, 2, 41, 164 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 0.18", "10 0.27", "13 0.46", "14 0.34", "15 0.32", "16 -0.14", "17 0.19", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "28 0.36", "3 -0.82", "37 0.15", "38 0.15", "39 0.15", "4 -0.9", "40 0.15", "5 -0.57", "6 -0.51", "7 0.37", "8 0.27", "9 0.37" } }, { 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 { 42, 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 4 cation", "1 4 donor", "3 3 5 13 cation", "3 5 6 14 cation", "5 1 5 6 13 14 rings", "6 16 17 18 19 20 21 rings", "6 3 4 7 8 9 10 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }