PC-Compounds ::= { { id { id cid 46180761 }, 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, 48, 49, 50, 51, 52, 53, 54, 55 }, element { f, f, o, o, o, n, n, n, n, n, c, c, c, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 19, 19, 20, 20, 20, 21, 22, 22, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32 }, aid2 { 30, 31, 17, 18, 7, 55, 17, 19, 45, 18, 51, 10, 26, 27, 10, 23, 12, 13, 33, 34, 14, 35, 36, 15, 37, 38, 16, 39, 40, 17, 41, 42, 18, 43, 44, 21, 22, 21, 23, 24, 46, 25, 47, 26, 25, 48, 49, 50, 28, 29, 31, 52, 30, 53, 32, 32, 54 }, order { single, single, double, double, 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, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, single, double, single } }, 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, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 96135, 10, -4 }, { 60044, 10, -4 }, { -27385, 10, -4 }, { -110048, 10, -4 }, { -118529, 10, -4 }, { -10617, 10, -4 }, { -109721, 10, -4 }, { 54157, 10, -4 }, { 48965, 10, -4 }, { 58861, 10, -4 }, { -57752, 10, -4 }, { -72318, 10, -4 }, { -48131, 10, -4 }, { -81955, 10, -4 }, { -33514, 10, -4 }, { -96598, 10, -4 }, { -23681, 10, -4 }, { -106157, 10, -4 }, { 1261, 10, -4 }, { 25325, 10, -4 }, { 13619, 10, -4 }, { 608, 10, -4 }, { 3805, 10, -3 }, { 24672, 10, -4 }, { 12313, 10, -4 }, { 41153, 10, -4 }, { 62164, 10, -4 }, { 56977, 10, -4 }, { 75394, 10, -4 }, { 83436, 10, -4 }, { 6502, 10, -3 }, { 7825, 10, -3 }, { -55501, 10, -4 }, { -56245, 10, -4 }, { -73893, 10, -4 }, { -74493, 10, -4 }, { -50586, 10, -4 }, { -4952, 10, -3 }, { -80195, 10, -4 }, { -79886, 10, -4 }, { -30849, 10, -4 }, { -32167, 10, -4 }, { -98621, 10, -4 }, { -98772, 10, -4 }, { -9268, 10, -4 }, { 13915, 10, -4 }, { -8562, 10, -4 }, { 33669, 10, -4 }, { 11817, 10, -4 }, { 35276, 10, -4 }, { -107567, 10, -4 }, { 46778, 10, -4 }, { 79815, 10, -4 }, { 8451, 10, -3 }, { -112191, 10, -4 } }, y { { -20995, 10, -4 }, { -43922, 10, -4 }, { 28827, 10, -4 }, { -23503, 10, -4 }, { -29013, 10, -4 }, { 12702, 10, -4 }, { -18423, 10, -4 }, { 1166, 10, -4 }, { 2126, 10, -3 }, { 12397, 10, -4 }, { -205, 10, -3 }, { 2447, 10, -4 }, { 9767, 10, -4 }, { -9306, 10, -4 }, { 5627, 10, -4 }, { -5063, 10, -4 }, { 17243, 10, -4 }, { -1664, 10, -3 }, { 20395, 10, -4 }, { 21764, 10, -4 }, { 14178, 10, -4 }, { 34201, 10, -4 }, { 15368, 10, -4 }, { 35571, 10, -4 }, { 41788, 10, -4 }, { 2519, 10, -4 }, { -10091, 10, -4 }, { -2159, 10, -3 }, { -9886, 10, -4 }, { -21178, 10, -4 }, { -32882, 10, -4 }, { -32677, 10, -4 }, { -9653, 10, -4 }, { -6704, 10, -4 }, { 6944, 10, -4 }, { 10177, 10, -4 }, { 17467, 10, -4 }, { 14377, 10, -4 }, { -13969, 10, -4 }, { -17023, 10, -4 }, { -1628, 10, -4 }, { 733, 10, -4 }, { -721, 10, -4 }, { 2754, 10, -4 }, { 2709, 10, -4 }, { 3416, 10, -4 }, { 39728, 10, -4 }, { 41675, 10, -4 }, { 52538, 10, -4 }, { -5157, 10, -4 }, { -12236, 10, -4 }, { -22329, 10, -4 }, { -1135, 10, -4 }, { -41469, 10, -4 }, { -35957, 10, -4 } }, z { { -8095, 10, -4 }, { 1226, 10, -3 }, { 4225, 10, -4 }, { 9852, 10, -4 }, { -1527, 10, -3 }, { 1043, 10, -4 }, { -12701, 10, -4 }, { -2478, 10, -4 }, { -8136, 10, -4 }, { -8141, 10, -4 }, { 1952, 10, -4 }, { 3313, 10, -4 }, { 3525, 10, -4 }, { 1432, 10, -4 }, { 1867, 10, -4 }, { 2438, 10, -4 }, { 2634, 10, -4 }, { 425, 10, -4 }, { 1141, 10, -4 }, { -544, 10, -4 }, { -646, 10, -4 }, { 303, 10, -3 }, { -2387, 10, -4 }, { 1345, 10, -4 }, { 3129, 10, -4 }, { 1303, 10, -4 }, { -956, 10, -4 }, { 4996, 10, -4 }, { -5373, 10, -4 }, { -3836, 10, -4 }, { 6536, 10, -4 }, { 2119, 10, -4 }, { 9527, 10, -4 }, { -7865, 10, -4 }, { 1319, 10, -3 }, { -4156, 10, -4 }, { -3898, 10, -4 }, { 13383, 10, -4 }, { -8344, 10, -4 }, { 8952, 10, -4 }, { 965, 10, -3 }, { -7859, 10, -4 }, { 12302, 10, -4 }, { -4942, 10, -4 }, { -339, 10, -4 }, { -2221, 10, -4 }, { 4501, 10, -4 }, { 1495, 10, -4 }, { 461, 10, -3 }, { 6133, 10, -4 }, { -20434, 10, -4 }, { 8615, 10, -4 }, { -10063, 10, -4 }, { 3314, 10, -4 }, { -17747, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.01" }, value sval "02C0A99900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 681725, 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 { 45671, 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 { "10066227 49 18409449224555576355", "10168742 298 17822299024692572015", "10258705 36 18043541719183283835", "10411042 1 18411703158141053856", "10533779 1 8069737469404846246", "10533779 47 14764076606227635444", "11386260 185 16732991958757087189", "11421887 45 8502073108005943934", "11607047 74 18263930015734816156", "11672396 167 18412824699462088653", "12539765 74 11314300642978062185", "12592606 108 18410294696824992169", "13248334 5 18194684997773024208", "13692115 27 18272941483743944080", "14026016 60 17895187783772347451", "14202775 3 18263368144392874427", "14617042 71 9007061271149898587", "15152005 1 18121217581010035690", "15198563 99 16660355953738053885", "15247644 1 18266179617432574387", "19841028 212 18411699902285727201", "20165401 70 18341891922514130039", "2026 5 18411136914495550143", "20609170 85 11314900972913165738", "20609170 94 18270689676722147774", "20771845 140 16845578616593888397", "20982279 24 17968957370230586875", "21130991 4 18409164389833622699", "21895431 317 18342739603251609863", "23522609 53 17906209220850121052", "23523787 8 15357988849942522976", "23523788 1 17345481384268948748", "24893989 43 18343026550333316614", "25242607 90 18131063831477599545", "2835820 83 18411983533426113007", "2851757 41 18340775861750050406", "3711267 37 8142088702125504503", "406291 66 18412545379488056097", "439807 62 18408326587742658364", "44389302 135 17704078387443379359", "474113 269 18411418410862525873", "54039377 194 18412544302200403015", "5718773 13 18410013191741526712", "57676310 108 17487633931943600054", "57828716 42 18412267226030027686", "6204607 403 10737275832930735111", "6327066 14 8790591607785314960" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60148, 10, -2 }, { 4101, 10, -2 }, { 522, 10, -2 }, { 86, 10, -2 }, { 10837, 10, -2 }, { 8, 10, -2 }, { 1, 10, -1 }, { -5989, 10, -2 }, { 686, 10, -2 }, { -667, 10, -2 }, { -71, 10, -2 }, { 68, 10, -2 }, { -48, 10, -2 }, { -279, 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 { 1273767, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3364, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.01" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 49, 5, 22, 111, 87, 107, 51, 104, 54, 50, 3, 113, 102, 96, 109, 6, 79, 2, 100, 78, 73, 88, 58, 34, 9, 56, 46, 65, 42, 15, 89, 7, 95, 76, 62, 19, 36, 55, 52, 32, 60, 93, 26, 8, 83, 66, 63, 24, 53, 105, 61, 112, 99, 108, 44, 39, 20, 59, 43, 98, 82, 33, 23, 12, 71, 37, 74, 103, 101, 80, 45, 91, 16, 38, 57, 18, 114, 90, 31, 29, 110, 72, 85, 10, 94, 47, 11, 86, 14, 48, 70, 81, 40, 30, 25, 13, 75, 84, 92, 77, 41, 64, 68, 97, 35, 28, 17, 21, 27, 69, 67, 106, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.19", "10 -0.42", "15 0.06", "16 0.06", "17 0.57", "18 0.57", "19 0.12", "2 -0.19", "20 0.05", "21 -0.15", "22 -0.15", "23 0.17", "24 -0.15", "25 -0.15", "26 -0.3", "27 -0.02", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.19", "31 0.19", "32 -0.15", "4 -0.57", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.44", "50 0.15", "51 0.37", "52 0.15", "53 0.15", "54 0.15", "55 0.4", "6 -0.55", "7 -0.39", "8 0.59", "9 -0.23" } }, { 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 { 12, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "3 11 13 15 hydrophobe", "3 12 14 16 hydrophobe", "5 8 9 10 23 26 rings", "6 19 20 21 22 24 25 rings", "6 27 28 29 30 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }