PC-Compounds ::= { { id { id cid 52937356 }, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, element { n, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 29, 29 }, aid2 { 4, 6, 12, 3, 4, 7, 9, 5, 6, 30, 31, 32, 8, 33, 34, 35, 36, 8, 11, 10, 13, 15, 14, 37, 38, 16, 17, 39, 40, 41, 19, 20, 18, 42, 43, 44, 45, 22, 46, 23, 47, 21, 48, 49, 25, 50, 26, 51, 27, 52, 53, 24, 54, 24, 55, 56, 28, 57, 28, 58, 29, 59, 60, 61, 62, 63, 64 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 4, bottom 7, below 9, parity clockwise, type tetrahedral }, tetrahedral { center 3, above 2, top 5, bottom 6, below 30, parity clockwise, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 393, 10, -3 }, { -7375, 10, -4 }, { -488, 10, -4 }, { -835, 10, -3 }, { 10469, 10, -4 }, { 4801, 10, -4 }, { 2646, 10, -4 }, { 12317, 10, -4 }, { -20777, 10, -4 }, { 23793, 10, -4 }, { 1728, 10, -4 }, { 3955, 10, -4 }, { -32581, 10, -4 }, { 37467, 10, -4 }, { -21983, 10, -4 }, { -5264, 10, -4 }, { 7847, 10, -4 }, { 39274, 10, -4 }, { -43145, 10, -4 }, { -33111, 10, -4 }, { 53157, 10, -4 }, { -6136, 10, -4 }, { 6974, 10, -4 }, { -17, 10, -4 }, { -5424, 10, -3 }, { -44204, 10, -4 }, { 55089, 10, -4 }, { -54769, 10, -4 }, { 68992, 10, -4 }, { -7304, 10, -4 }, { -8685, 10, -4 }, { -16927, 10, -4 }, { 7253, 10, -4 }, { 19651, 10, -4 }, { 15018, 10, -4 }, { -1708, 10, -4 }, { 23132, 10, -4 }, { 23217, 10, -4 }, { 3391, 10, -4 }, { 13291, 10, -4 }, { -4404, 10, -4 }, { 45233, 10, -4 }, { 39012, 10, -4 }, { -31651, 10, -4 }, { -13582, 10, -4 }, { -10062, 10, -4 }, { 13384, 10, -4 }, { 31729, 10, -4 }, { 37884, 10, -4 }, { -42887, 10, -4 }, { -25148, 10, -4 }, { 60829, 10, -4 }, { 5451, 10, -3 }, { -11575, 10, -4 }, { 11749, 10, -4 }, { -694, 10, -4 }, { -6246, 10, -3 }, { -44635, 10, -4 }, { 53574, 10, -4 }, { 47599, 10, -4 }, { -63408, 10, -4 }, { 76707, 10, -4 }, { 70728, 10, -4 }, { 70149, 10, -4 } }, y { { -18919, 10, -4 }, { -8376, 10, -4 }, { -21099, 10, -4 }, { -11326, 10, -4 }, { -16158, 10, -4 }, { -28606, 10, -4 }, { 2564, 10, -4 }, { -174, 10, -3 }, { -6129, 10, -4 }, { 578, 10, -3 }, { 16063, 10, -4 }, { -25243, 10, -4 }, { -4734, 10, -4 }, { 441, 10, -4 }, { -5568, 10, -4 }, { 26024, 10, -4 }, { 18939, 10, -4 }, { 335, 10, -4 }, { -13793, 10, -4 }, { 5635, 10, -4 }, { -479, 10, -3 }, { 38863, 10, -4 }, { 31776, 10, -4 }, { 41739, 10, -4 }, { -12481, 10, -4 }, { 6947, 10, -4 }, { -4632, 10, -4 }, { -2111, 10, -4 }, { -9398, 10, -4 }, { -27831, 10, -4 }, { -2432, 10, -4 }, { -17712, 10, -4 }, { -17002, 10, -4 }, { -21987, 10, -4 }, { -32319, 10, -4 }, { -37245, 10, -4 }, { 5334, 10, -4 }, { 16415, 10, -4 }, { -17663, 10, -4 }, { -30761, 10, -4 }, { -32204, 10, -4 }, { 6733, 10, -4 }, { -9664, 10, -4 }, { -395, 10, -3 }, { -6527, 10, -4 }, { 2397, 10, -3 }, { 11319, 10, -4 }, { -6053, 10, -4 }, { 10486, 10, -4 }, { -21974, 10, -4 }, { 12942, 10, -4 }, { 1456, 10, -4 }, { -14997, 10, -4 }, { 4662, 10, -3 }, { 34018, 10, -4 }, { 51735, 10, -4 }, { -1954, 10, -3 }, { 15043, 10, -4 }, { 5521, 10, -4 }, { -11059, 10, -4 }, { -1086, 10, -4 }, { -2962, 10, -4 }, { -19647, 10, -4 }, { -9218, 10, -4 } }, z { { 1269, 10, -3 }, { -4941, 10, -4 }, { -10602, 10, -4 }, { 10122, 10, -4 }, { -20154, 10, -4 }, { 1752, 10, -4 }, { -8305, 10, -4 }, { -16576, 10, -4 }, { -11312, 10, -4 }, { -22398, 10, -4 }, { -2643, 10, -4 }, { 25792, 10, -4 }, { -2424, 10, -4 }, { -18032, 10, -4 }, { -24685, 10, -4 }, { -9458, 10, -4 }, { 9557, 10, -4 }, { -2819, 10, -4 }, { -3385, 10, -4 }, { 689, 10, -3 }, { 1076, 10, -4 }, { -4074, 10, -4 }, { 14942, 10, -4 }, { 8126, 10, -4 }, { 4967, 10, -4 }, { 15243, 10, -4 }, { 16237, 10, -4 }, { 14281, 10, -4 }, { 20132, 10, -4 }, { -15964, 10, -4 }, { 16472, 10, -4 }, { 12613, 10, -4 }, { -30592, 10, -4 }, { -19016, 10, -4 }, { 471, 10, -4 }, { 3649, 10, -4 }, { -33339, 10, -4 }, { -19804, 10, -4 }, { 3368, 10, -3 }, { 27334, 10, -4 }, { 27122, 10, -4 }, { -2256, 10, -3 }, { -22003, 10, -4 }, { -29369, 10, -4 }, { -31446, 10, -4 }, { -18993, 10, -4 }, { 14986, 10, -4 }, { 1902, 10, -4 }, { 1086, 10, -4 }, { -10541, 10, -4 }, { 777, 10, -3 }, { -3661, 10, -4 }, { -2704, 10, -4 }, { -9384, 10, -4 }, { 24435, 10, -4 }, { 12318, 10, -4 }, { 4229, 10, -4 }, { 2247, 10, -3 }, { 20082, 10, -4 }, { 21009, 10, -4 }, { 20782, 10, -4 }, { 15788, 10, -4 }, { 16699, 10, -4 }, { 31014, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0327C28C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 871058, 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 { 41131, 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 { "10006869 2 17912084945635154637", "10930396 42 18340753945591839808", "11421498 54 18188215307802008969", "11578080 2 17273695338836358185", "12035758 1 18131630110289047488", "12293681 4 18194429820990349275", "12422481 6 18200603470978919520", "12788726 201 18336841831316822308", "13140716 1 18126574650698903031", "13965767 371 17051658823026665409", "14020679 6 18047185530148760832", "14028597 1 18187652357885563104", "14466204 15 18341621416667524585", "14787075 74 18260840309948578295", "14955137 171 18272099317770410895", "15131766 46 15553581025336981954", "15840311 113 16271666515575392123", "1601671 61 18059032600418400613", "17349148 13 17968957313425476342", "18769570 83 18273503359548209795", "19958102 18 8357987727545525800", "20600515 1 18272937167311354236", "21304253 335 16702038477541772129", "22121540 332 16628835050728057049", "22223350 30 17752212935357145771", "24893992 56 18261119591425797641", "3380486 77 17750537168177962628", "34934 24 18270131097852474989", "3493558 16 16486981708335940792", "392239 28 18409165493919344752", "469060 322 18264508212125312400", "58260988 647 15357702955159282848", "6086070 43 18265313132715726645", "70251023 43 17623890883416516327", "7226269 152 18408885122902300620", "81228 2 17981080502932323476" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59183, 10, -2 }, { 1021, 10, -2 }, { 37, 10, -1 }, { 237, 10, -2 }, { 682, 10, -2 }, { 431, 10, -2 }, { -11, 10, -2 }, { -447, 10, -2 }, { 615, 10, -2 }, { -25, 10, -2 }, { 109, 10, -2 }, { 134, 10, -2 }, { -77, 10, -2 }, { -71, 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 { 1267307, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3304, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 88, 59, 31, 96, 22, 53, 107, 105, 82, 45, 98, 72, 66, 87, 92, 41, 47, 19, 100, 68, 110, 79, 34, 89, 125, 58, 122, 94, 63, 74, 38, 42, 93, 51, 81, 115, 109, 99, 67, 121, 86, 62, 36, 5, 120, 24, 91, 95, 60, 83, 77, 90, 119, 78, 14, 70, 118, 10, 101, 76, 97, 84, 50, 3, 85, 103, 23, 113, 28, 112, 55, 111, 73, 116, 27, 25, 56, 40, 124, 29, 48, 44, 8, 75, 104, 71, 4, 11, 69, 16, 126, 21, 39, 106, 17, 6, 108, 26, 32, 117, 15, 61, 46, 52, 123, 49, 43, 102, 54, 37, 114, 33, 18, 65, 30, 35, 2, 7, 80, 12, 13, 64, 20, 57, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.81", "10 0.14", "11 0.03", "12 0.27", "13 0.03", "15 -0.3", "16 -0.15", "17 -0.15", "19 -0.15", "2 0.28", "20 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "28 -0.15", "4 0.27", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 0.14", "50 0.15", "51 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 0.27", "61 0.15", "7 -0.17", "8 -0.28", "9 -0.17" } }, { 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 { 88, 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 1 cation", "1 15 hydrophobe", "1 29 hydrophobe", "5 1 2 3 4 6 rings", "5 10 14 18 21 27 hydrophobe", "5 2 3 5 7 8 rings", "6 11 16 17 22 23 24 rings", "6 13 19 20 25 26 28 rings" } } }, count { heavy-atom 29, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }