PC-Compounds ::= { { id { id cid 51361441 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 11, 53, 15, 27, 19, 25, 29, 25, 27, 8, 10, 15, 20, 9, 16, 30, 11, 13, 19, 12, 14, 31, 12, 32, 33, 34, 17, 35, 36, 21, 24, 25, 22, 37, 18, 38, 39, 18, 23, 40, 41, 42, 23, 43, 44, 45, 22, 46, 47, 48, 49, 26, 50, 51, 52, 54, 55, 28, 56, 57, 58, 59, 60, 61 }, order { single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 15, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 9, bottom 16, below 30, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 11, bottom 13, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 7, top 12, bottom 14, below 31, parity any, type tetrahedral }, tetrahedral { center 11, above 1, top 12, bottom 9, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 10, top 24, bottom 21, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 22, bottom 7, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 13, top 18, bottom 23, below 40, 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 }, conformers { { x { { -18686, 10, -4 }, { 8323, 10, -4 }, { -38148, 10, -4 }, { 27968, 10, -4 }, { 41508, 10, -4 }, { 9881, 10, -4 }, { 5007, 10, -4 }, { -10851, 10, -4 }, { -18435, 10, -4 }, { 10509, 10, -4 }, { -11781, 10, -4 }, { 2795, 10, -4 }, { -20353, 10, -4 }, { 26104, 10, -4 }, { 11864, 10, -4 }, { -18446, 10, -4 }, { -30695, 10, -4 }, { -24407, 10, -4 }, { -3325, 10, -3 }, { 858, 10, -3 }, { 31656, 10, -4 }, { 2708, 10, -3 }, { -40895, 10, -4 }, { 30758, 10, -4 }, { 32909, 10, -4 }, { -54171, 10, -4 }, { 7705, 10, -4 }, { 3903, 10, -4 }, { 3357, 10, -3 }, { -1192, 10, -3 }, { 7792, 10, -4 }, { -12056, 10, -4 }, { 3353, 10, -4 }, { 7094, 10, -4 }, { -24379, 10, -4 }, { -11143, 10, -4 }, { 8197, 10, -4 }, { -12431, 10, -4 }, { -26779, 10, -4 }, { -34713, 10, -4 }, { -31915, 10, -4 }, { -16609, 10, -4 }, { 19314, 10, -4 }, { 4813, 10, -4 }, { 4686, 10, -4 }, { 42631, 10, -4 }, { 28435, 10, -4 }, { 30996, 10, -4 }, { 3146, 10, -3 }, { 4158, 10, -3 }, { 25847, 10, -4 }, { 28716, 10, -4 }, { -27272, 10, -4 }, { -59105, 10, -4 }, { -60407, 10, -4 }, { 1145, 10, -3 }, { 3391, 10, -4 }, { -5922, 10, -4 }, { 44328, 10, -4 }, { 31559, 10, -4 }, { 28801, 10, -4 } }, y { { 12046, 10, -4 }, { -26996, 10, -4 }, { -603, 10, -4 }, { 26232, 10, -4 }, { 7589, 10, -4 }, { -41111, 10, -4 }, { -2734, 10, -4 }, { -459, 10, -3 }, { 8146, 10, -4 }, { 971, 10, -3 }, { 14894, 10, -4 }, { 10783, 10, -4 }, { 18016, 10, -4 }, { 9957, 10, -4 }, { -15874, 10, -4 }, { -11277, 10, -4 }, { 11024, 10, -4 }, { -142, 10, -3 }, { 4489, 10, -4 }, { -838, 10, -4 }, { -3616, 10, -4 }, { -15147, 10, -4 }, { 7189, 10, -4 }, { 20732, 10, -4 }, { 1418, 10, -3 }, { 6591, 10, -4 }, { -39065, 10, -4 }, { -4975, 10, -3 }, { 31443, 10, -4 }, { -11789, 10, -4 }, { 18736, 10, -4 }, { 25799, 10, -4 }, { 1392, 10, -4 }, { 18308, 10, -4 }, { 27621, 10, -4 }, { 20265, 10, -4 }, { -17587, 10, -4 }, { -1884, 10, -3 }, { -17067, 10, -4 }, { 17815, 10, -4 }, { -6696, 10, -4 }, { 1788, 10, -4 }, { -96, 10, -3 }, { 8653, 10, -4 }, { -8828, 10, -4 }, { -3486, 10, -4 }, { -5618, 10, -4 }, { -24491, 10, -4 }, { -14685, 10, -4 }, { 22438, 10, -4 }, { 30374, 10, -4 }, { 17776, 10, -4 }, { 16596, 10, -4 }, { 8872, 10, -4 }, { 3831, 10, -4 }, { -50405, 10, -4 }, { -59384, 10, -4 }, { -47545, 10, -4 }, { 33037, 10, -4 }, { 24642, 10, -4 }, { 41056, 10, -4 } }, z { { 28766, 10, -4 }, { -5669, 10, -4 }, { 16656, 10, -4 }, { -9291, 10, -4 }, { -10949, 10, -4 }, { 12552, 10, -4 }, { -2678, 10, -4 }, { -532, 10, -4 }, { 4449, 10, -4 }, { 5523, 10, -4 }, { 16599, 10, -4 }, { 18765, 10, -4 }, { -7333, 10, -4 }, { 7562, 10, -4 }, { 2538, 10, -4 }, { -12403, 10, -4 }, { -16182, 10, -4 }, { -22636, 10, -4 }, { 6706, 10, -4 }, { -17673, 10, -4 }, { 12108, 10, -4 }, { 3332, 10, -4 }, { -5857, 10, -4 }, { 17596, 10, -4 }, { -5263, 10, -4 }, { -687, 10, -3 }, { 685, 10, -4 }, { -9113, 10, -4 }, { -21386, 10, -4 }, { 7733, 10, -4 }, { -95, 10, -4 }, { 1541, 10, -3 }, { 24406, 10, -4 }, { 25449, 10, -4 }, { -3802, 10, -4 }, { -12739, 10, -4 }, { 12751, 10, -4 }, { -17512, 10, -4 }, { -8165, 10, -4 }, { -23766, 10, -4 }, { -28651, 10, -4 }, { -29629, 10, -4 }, { -19516, 10, -4 }, { -21561, 10, -4 }, { -24025, 10, -4 }, { 12358, 10, -4 }, { 22415, 10, -4 }, { 7551, 10, -4 }, { -6689, 10, -4 }, { 16926, 10, -4 }, { 15837, 10, -4 }, { 27946, 10, -4 }, { 28408, 10, -4 }, { -16257, 10, -4 }, { 1562, 10, -4 }, { -1699, 10, -3 }, { -396, 10, -3 }, { -13362, 10, -4 }, { -20196, 10, -4 }, { -29718, 10, -4 }, { -23472, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FB6A100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1175443, 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 { 40654, 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 { "10863032 1 17967814963836133257", "1100329 8 18200293477594086426", "11578080 2 17536344469125067117", "121448 382 18055615446621811406", "12156800 1 16681256797175427215", "12160290 23 17980196714579470082", "12592029 89 18408880711796736173", "12788726 201 17469594569970557014", "13009979 54 17198537057621152363", "13140716 1 18270665545743796962", "13149001 5 17771630332410841832", "13224815 77 18131345353793980385", "133893 2 18124330310615702515", "13583140 156 18053122639688817705", "13681431 1 17977666403263728238", "16728300 4 14510756454012141291", "16945 1 18201424840392802848", "17138139 8 17770472512460004095", "1813 80 17694782926209051694", "19319366 153 18200858648145489007", "19862831 5 17917710227295257476", "20600515 1 16127500753747916275", "20691752 17 18128232657808612561", "21033650 10 17057003695400594456", "21421861 104 17843402886928349539", "22149856 69 18410859868099146073", "2255824 54 18338232665874993806", "22907989 373 17831858327936726358", "23559900 14 18114461146048110639", "238 59 18334295331846939482", "283562 15 17180806776146706838", "3493558 16 18049155567376738877", "35225 105 18050299350951751986", "4340502 62 18410853266291521195", "469060 322 17682960259969116627", "474 4 18408037407584082276", "59554788 281 18130213948197812496", "633830 44 17917711335322992657", "7097593 13 17768813070045350643", "81228 2 17617931873911842506" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56159, 10, -2 }, { 713, 10, -2 }, { 419, 10, -2 }, { 216, 10, -2 }, { 447, 10, -2 }, { 692, 10, -2 }, { 25, 10, -2 }, { -46, 10, -1 }, { -125, 10, -2 }, { -366, 10, -2 }, { -73, 10, -2 }, { 14, 10, -2 }, { -121, 10, -2 }, { -103, 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 { 1206706, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3038, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 13, 8, 7, 6, 3, 4, 15, 14, 12, 10, 11, 9, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.68", "11 0.28", "14 0.06", "15 0.28", "17 0.14", "19 0.49", "2 -0.43", "23 -0.12", "25 0.66", "26 -0.3", "27 0.66", "28 0.06", "29 0.28", "3 -0.57", "4 -0.43", "5 -0.57", "53 0.4", "54 0.15", "55 0.15", "6 -0.57", "9 0.06" } }, { 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 { 58, 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 acceptor", "1 1 donor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "6 7 10 14 15 21 22 rings", "6 7 8 9 10 11 12 rings", "8 8 9 13 16 17 18 19 23 rings" } } }, count { heavy-atom 29, atom-chiral 8, atom-chiral-def 6, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }