PC-Compounds ::= { { id { id cid 68827603 }, 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 }, element { o, o, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28 }, aid2 { 11, 15, 6, 9, 11, 10, 16, 21, 26, 28, 7, 29, 30, 8, 31, 32, 9, 13, 14, 12, 15, 15, 17, 20, 18, 33, 19, 34, 17, 22, 35, 19, 36, 37, 25, 26, 23, 38, 24, 39, 24, 40, 41, 27, 42, 43, 28, 44, 45 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 10614, 10, -4 }, { -10152, 10, -4 }, { 14009, 10, -4 }, { -29143, 10, -4 }, { 3069, 10, -4 }, { 853, 10, -3 }, { 19939, 10, -4 }, { 31466, 10, -4 }, { 2769, 10, -3 }, { -17517, 10, -4 }, { 691, 10, -3 }, { -17155, 10, -4 }, { 44509, 10, -4 }, { 36908, 10, -4 }, { -7422, 10, -4 }, { -36202, 10, -4 }, { -28933, 10, -4 }, { 53865, 10, -4 }, { 50085, 10, -4 }, { -6423, 10, -4 }, { -33712, 10, -4 }, { -48653, 10, -4 }, { -45451, 10, -4 }, { -53085, 10, -4 }, { 456, 10, -3 }, { -6687, 10, -4 }, { 14797, 10, -4 }, { 13585, 10, -4 }, { 4492, 10, -4 }, { 323, 10, -4 }, { 2181, 10, -3 }, { 17745, 10, -4 }, { 47427, 10, -4 }, { 34279, 10, -4 }, { -31833, 10, -4 }, { 64154, 10, -4 }, { 57493, 10, -4 }, { -27718, 10, -4 }, { -54452, 10, -4 }, { -49377, 10, -4 }, { -62529, 10, -4 }, { 5288, 10, -4 }, { -14971, 10, -4 }, { 23459, 10, -4 }, { 21303, 10, -4 } }, y { { -9385, 10, -4 }, { 11033, 10, -4 }, { 10319, 10, -4 }, { 669, 10, -3 }, { -41135, 10, -4 }, { 2273, 10, -3 }, { 29784, 10, -4 }, { 20589, 10, -4 }, { 9517, 10, -4 }, { -128, 10, -4 }, { 1062, 10, -4 }, { -1149, 10, -3 }, { 22144, 10, -4 }, { -28, 10, -3 }, { 4405, 10, -4 }, { -421, 10, -4 }, { -11688, 10, -4 }, { 12347, 10, -4 }, { 1217, 10, -4 }, { -21027, 10, -4 }, { 18677, 10, -4 }, { 498, 10, -3 }, { 23725, 10, -4 }, { 16554, 10, -4 }, { -19734, 10, -4 }, { -31809, 10, -4 }, { -29129, 10, -4 }, { -39547, 10, -4 }, { 28975, 10, -4 }, { 20213, 10, -4 }, { 39724, 10, -4 }, { 30632, 10, -4 }, { 3075, 10, -3 }, { -8981, 10, -4 }, { -19211, 10, -4 }, { 13331, 10, -4 }, { -6328, 10, -4 }, { 23822, 10, -4 }, { -264, 10, -4 }, { 33029, 10, -4 }, { 20842, 10, -4 }, { -11471, 10, -4 }, { -33391, 10, -4 }, { -28309, 10, -4 }, { -4713, 10, -3 } }, z { { 17219, 10, -4 }, { 23846, 10, -4 }, { 4734, 10, -4 }, { 1358, 10, -4 }, { 6161, 10, -4 }, { -1092, 10, -4 }, { -8522, 10, -4 }, { -6081, 10, -4 }, { 1534, 10, -4 }, { 4158, 10, -4 }, { 12072, 10, -4 }, { -3635, 10, -4 }, { -1051, 10, -3 }, { 4901, 10, -4 }, { 13952, 10, -4 }, { -8298, 10, -4 }, { -11495, 10, -4 }, { -7172, 10, -4 }, { 477, 10, -4 }, { -333, 10, -3 }, { 6841, 10, -4 }, { -12647, 10, -4 }, { 271, 10, -3 }, { -7372, 10, -4 }, { -11758, 10, -4 }, { 537, 10, -3 }, { -11238, 10, -4 }, { -2185, 10, -4 }, { 6957, 10, -4 }, { -7897, 10, -4 }, { -4348, 10, -4 }, { -1921, 10, -3 }, { -16436, 10, -4 }, { 10794, 10, -4 }, { -18711, 10, -4 }, { -10521, 10, -4 }, { 2988, 10, -4 }, { 14222, 10, -4 }, { -20164, 10, -4 }, { 663, 10, -3 }, { -10544, 10, -4 }, { -18788, 10, -4 }, { 12217, 10, -4 }, { -17702, 10, -4 }, { -1381, 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 "041A39D300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 850876, 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 { 45861, 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 { "107951 10 18340212989153305783", "11370993 70 18341330084519258772", "12035759 4 18058454209550991962", "12173636 292 18194957676317569703", "12363563 72 16199602405798003208", "12422481 6 17834926725872360458", "12592029 89 18411144614728080491", "12788726 201 17612301257670457938", "133893 2 17983595017067894779", "13544653 18 11383839293808097981", "13941206 138 18334856151386338298", "14117953 113 18337950066207539606", "14713325 29 18263371442014491435", "14790565 3 18408887330220676316", "14840074 17 18044345303031508178", "15163728 17 18261970599232701341", "15439362 3 18337392613042130108", "15463212 79 18191295190380062760", "15664445 248 17767412275078562759", "16752209 62 18128530651493144642", "167882 2 18337958861625360646", "17138139 8 17773857839883654655", "1813 80 17832691379941547683", "19315092 285 13757806841378697812", "20642791 178 17984701109134090315", "20691752 17 18122359981626471234", "20775438 99 16115389934027263007", "21033648 144 18041270067123089325", "21033650 10 17487087563687652432", "22907989 373 17833276693562436223", "23366157 5 18191863414717217563", "23419403 2 17755904906751762459", "23559900 14 17271438003148062287", "244849 19 17680459679044934209", "25147074 1 17773307947395866129", "3298306 158 18343017804623886119", "340366 18 18187932853926663476", "350125 39 18265337385879393707", "38695281 34 18408885126833173426", "4017518 198 17988926661733798702", "4058900 60 18261684692113627654", "4280585 95 17695632853282472822", "469060 322 16534839364989823592", "474 4 18409444752724734711", "6034566 193 18191328132689916092", "6138700 20 18341051796994253430", "9981440 41 18410009974510510843" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54955, 10, -2 }, { 947, 10, -2 }, { 429, 10, -2 }, { 139, 10, -2 }, { 42, 10, -2 }, { 417, 10, -2 }, { 4, 10, -1 }, { -838, 10, -2 }, { -318, 10, -2 }, { -124, 10, -2 }, { -51, 10, -2 }, { 29, 10, -2 }, { -7, 10, -2 }, { -82, 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 { 1244769, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2862, 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, 43, 93, 42, 75, 95, 68, 90, 3, 82, 53, 27, 37, 33, 73, 20, 88, 81, 71, 18, 89, 101, 87, 21, 24, 67, 72, 52, 15, 85, 97, 55, 100, 32, 49, 99, 16, 28, 6, 65, 80, 47, 34, 91, 54, 23, 86, 61, 102, 66, 63, 40, 4, 35, 58, 51, 57, 92, 45, 59, 2, 77, 60, 62, 7, 39, 94, 5, 44, 50, 8, 19, 25, 31, 76, 29, 26, 74, 56, 30, 79, 17, 96, 14, 36, 46, 84, 22, 11, 83, 64, 13, 41, 98, 12, 70, 48, 9, 78, 69, 10, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.57", "10 -0.24", "11 0.63", "12 -0.05", "13 -0.15", "14 -0.15", "15 0.65", "16 -0.2", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.05", "21 -0.18", "22 -0.11", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.16", "27 -0.15", "28 0.16", "3 -0.48", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.33", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.62", "6 0.3", "7 0.14", "8 -0.14", "9 0.12" } }, { 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 { 46, 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 4 cation", "1 5 acceptor", "5 3 6 7 8 9 rings", "5 4 10 12 16 17 rings", "6 4 16 21 22 23 24 rings", "6 5 20 25 26 27 28 rings", "6 8 9 13 14 18 19 rings" } } }, count { heavy-atom 28, 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 1 } } }