PC-Compounds ::= { { id { id cid 65280753 }, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 5, 12, 6, 8, 12, 11, 30, 31, 12, 17, 17, 7, 11, 21, 9, 22, 23, 10, 24, 25, 10, 13, 14, 26, 27, 15, 28, 16, 29, 16, 32, 33, 18, 19, 34, 35, 20, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 11, below 21, 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 { { -17698, 10, -4 }, { 546, 10, -4 }, { 7957, 10, -4 }, { -22776, 10, -4 }, { -33712, 10, -4 }, { 4015, 10, -4 }, { 17048, 10, -4 }, { 10523, 10, -4 }, { 27962, 10, -4 }, { 248, 10, -2 }, { 4868, 10, -4 }, { -12801, 10, -4 }, { 41359, 10, -4 }, { 35169, 10, -4 }, { 51568, 10, -4 }, { 48477, 10, -4 }, { -34214, 10, -4 }, { -47077, 10, -4 }, { -56136, 10, -4 }, { -49879, 10, -4 }, { -374, 10, -3 }, { 15049, 10, -4 }, { 20523, 10, -4 }, { 9353, 10, -4 }, { 9215, 10, -4 }, { -4686, 10, -4 }, { 1249, 10, -3 }, { 43909, 10, -4 }, { 32897, 10, -4 }, { 7859, 10, -4 }, { 692, 10, -4 }, { 61922, 10, -4 }, { 56415, 10, -4 }, { -52434, 10, -4 }, { -45301, 10, -4 }, { -58474, 10, -4 }, { -65631, 10, -4 }, { -56995, 10, -4 }, { -40915, 10, -4 }, { -47157, 10, -4 } }, y { { 21294, 10, -4 }, { 2264, 10, -4 }, { -33522, 10, -4 }, { -133, 10, -4 }, { 19153, 10, -4 }, { -11833, 10, -4 }, { -125, 10, -2 }, { 10806, 10, -4 }, { -3834, 10, -4 }, { 7336, 10, -4 }, { -19525, 10, -4 }, { 6416, 10, -4 }, { -6601, 10, -4 }, { 15405, 10, -4 }, { 1516, 10, -4 }, { 12504, 10, -4 }, { 7464, 10, -4 }, { 2523, 10, -4 }, { -3363, 10, -4 }, { -1537, 10, -3 }, { -16551, 10, -4 }, { -8848, 10, -4 }, { -22841, 10, -4 }, { 10077, 10, -4 }, { 21261, 10, -4 }, { -1881, 10, -3 }, { -15325, 10, -4 }, { -15119, 10, -4 }, { 24032, 10, -4 }, { -3858, 10, -3 }, { -37733, 10, -4 }, { -728, 10, -4 }, { 18832, 10, -4 }, { 10698, 10, -4 }, { -511, 10, -3 }, { 4307, 10, -4 }, { -6414, 10, -4 }, { -19736, 10, -4 }, { -12588, 10, -4 }, { -2311, 10, -3 } }, z { { 5962, 10, -4 }, { -599, 10, -4 }, { 7821, 10, -4 }, { -6575, 10, -4 }, { 16, 10, -2 }, { -3032, 10, -4 }, { -11106, 10, -4 }, { 5996, 10, -4 }, { -5448, 10, -4 }, { 2436, 10, -4 }, { 10201, 10, -4 }, { -1052, 10, -4 }, { -852, 10, -3 }, { 7369, 10, -4 }, { -3592, 10, -4 }, { 4371, 10, -4 }, { -4785, 10, -4 }, { -9992, 10, -4 }, { 1014, 10, -4 }, { 7931, 10, -4 }, { -9226, 10, -4 }, { -21274, 10, -4 }, { -12136, 10, -4 }, { 16882, 10, -4 }, { 2947, 10, -4 }, { 15534, 10, -4 }, { 16848, 10, -4 }, { -14776, 10, -4 }, { 13586, 10, -4 }, { 16667, 10, -4 }, { 2044, 10, -4 }, { -5981, 10, -4 }, { 8228, 10, -4 }, { -14975, 10, -4 }, { -17669, 10, -4 }, { 8495, 10, -4 }, { -3537, 10, -4 }, { 15015, 10, -4 }, { 13557, 10, -4 }, { 685, 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 "03E41AF100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 36919, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40844, 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 { "10090160 65 18335413595359932717", "10366900 7 18412536622772445761", "108634 29 18337121153845238290", "10922049 32 18411699902507357198", "11287383 113 18410575114749215356", "11488393 25 17701838599625021366", "11961588 58 18043270092302065452", "12236239 1 16200156503797011673", "12730499 353 18273220819926200198", "128620 24 18411419505683482589", "12916748 109 18412263947809489768", "13009979 54 16412958015920392206", "13583140 156 16226338113190343080", "1420 363 18411704300654010725", "14787075 74 18270678787417860777", "15196674 1 18201439134097016588", "17349148 13 17240771687508932791", "17980427 23 14924225984897840215", "18186145 218 18410854318226316300", "200 152 17489587852891156049", "20567600 347 18113616763857142858", "20645477 70 17989209201175887982", "21267235 1 18060146418650759428", "21524375 3 18413386523564314348", "221357 26 17989487402987066068", "221490 88 18128826252448350654", "22393880 68 18193840344812551348", "23402539 116 18338228366327621135", "23557571 272 17313099710136926389", "23559900 14 18262512590004141407", "2871803 45 18341045242298899797", "4340502 62 18333448742137518466", "474 4 18335422365709901620", "474229 33 18335984254669049323", "4990 188 18060421283519885732", "5104073 3 18200876166910615537", "5486654 2 18336269032702418367", "59755656 215 18413392020600454462", "59755656 520 18187920712085921718", "6138700 20 18197783194501961518", "6333272 397 18408321111828258368", "633830 44 18341609291911635676", "6442390 28 18335421291883785322", "69090 78 17989201560260178684", "6913067 236 17749377183542417511" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39552, 10, -2 }, { 1135, 10, -2 }, { 233, 10, -2 }, { 101, 10, -2 }, { 564, 10, -2 }, { 104, 10, -2 }, { -1, 10, -2 }, { -114, 10, -2 }, { -77, 10, -2 }, { 12, 10, -2 }, { 85, 10, -2 }, { 3, 10, -2 }, { 25, 10, -2 }, { 84, 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 { 823391, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 227, 10, 0 } } } } }, 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, 178, 68, 223, 93, 40, 24, 186, 203, 266, 53, 96, 43, 209, 134, 194, 19, 92, 18, 259, 150, 21, 37, 179, 38, 181, 244, 182, 64, 240, 44, 94, 265, 17, 111, 61, 143, 81, 152, 69, 175, 215, 214, 90, 217, 162, 31, 206, 48, 8, 149, 60, 136, 144, 184, 212, 191, 30, 63, 205, 117, 255, 252, 32, 140, 106, 130, 213, 7, 75, 257, 159, 164, 233, 251, 185, 232, 115, 4, 87, 167, 51, 41, 198, 261, 50, 188, 230, 220, 210, 180, 47, 264, 218, 22, 196, 77, 128, 125, 118, 3, 114, 262, 88, 177, 231, 121, 168, 211, 172, 33, 171, 243, 228, 176, 263, 34, 226, 10, 204, 208, 132, 146, 141, 222, 126, 142, 253, 9, 246, 235, 238, 23, 86, 207, 122, 49, 129, 27, 189, 85, 155, 247, 237, 165, 45, 163, 107, 20, 147, 249, 113, 70, 78, 183, 58, 57, 227, 98, 66, 83, 73, 158, 89, 234, 242, 2, 137, 161, 109, 6, 139, 52, 39, 105, 35, 80, 59, 11, 195, 202, 258, 256, 15, 102, 157, 79, 197, 170, 62, 225, 221, 169, 82, 190, 260, 156, 241, 16, 72, 104, 76, 245, 5, 99, 119, 54, 28, 229, 97, 12, 127, 42, 14, 154, 192, 153, 46, 187, 133, 250, 71, 201, 110, 173, 67, 95, 123, 100, 56, 174, 267, 26, 84, 135, 65, 101, 13, 55, 25, 199, 145, 124, 120, 148, 193, 224, 160, 29, 216, 200, 36, 236, 112, 91, 151, 254, 108, 131, 166, 116, 74, 138, 219, 239, 103, 248 } } } } }, 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 -0.14", "11 0.27", "12 0.46", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.34", "18 0.18", "2 -0.82", "28 0.15", "29 0.15", "3 -0.99", "30 0.36", "31 0.36", "32 0.15", "33 0.15", "4 -0.57", "5 -0.51", "6 0.37", "7 0.14", "8 0.51", "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 { 48, 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 { "8", "1 20 hydrophobe", "1 3 cation", "1 3 donor", "3 2 4 12 cation", "3 4 5 17 cation", "5 1 4 5 12 17 rings", "6 2 6 7 8 9 10 rings", "6 9 10 13 14 15 16 rings" } } }, count { heavy-atom 20, 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 } } }