PC-Compounds ::= { { id { id cid 480764 }, 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, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 6, 8, 10, 14, 37, 15, 38, 23, 45, 7, 12, 26, 10, 27, 28, 9, 11, 10, 14, 13, 15, 17, 18, 19, 29, 30, 16, 16, 31, 20, 32, 21, 33, 22, 34, 23, 35, 23, 36, 24, 25, 39, 40, 41, 42, 43, 44 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 12, below 26, 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 }, conformers { { x { { 36, 10, -4 }, { 16625, 10, -4 }, { 40355, 10, -4 }, { 42965, 10, -4 }, { -62623, 10, -4 }, { -7258, 10, -4 }, { -3189, 10, -4 }, { 13625, 10, -4 }, { 19867, 10, -4 }, { 11592, 10, -4 }, { 21355, 10, -4 }, { -22059, 10, -4 }, { 14828, 10, -4 }, { 33783, 10, -4 }, { 35254, 10, -4 }, { 41447, 10, -4 }, { -30258, 10, -4 }, { -27476, 10, -4 }, { 11601, 10, -4 }, { -43892, 10, -4 }, { -4111, 10, -3 }, { -425, 10, -4 }, { -49318, 10, -4 }, { -2937, 10, -4 }, { -12786, 10, -4 }, { -4975, 10, -4 }, { -862, 10, -3 }, { -497, 10, -3 }, { 632, 10, -3 }, { 21576, 10, -4 }, { 52288, 10, -4 }, { -26178, 10, -4 }, { -2123, 10, -3 }, { 20196, 10, -4 }, { -50236, 10, -4 }, { -4521, 10, -3 }, { 49934, 10, -4 }, { 52326, 10, -4 }, { 6351, 10, -4 }, { -9672, 10, -4 }, { -7471, 10, -4 }, { -11691, 10, -4 }, { -16355, 10, -4 }, { -20728, 10, -4 }, { -64648, 10, -4 } }, y { { 999, 10, -4 }, { 36971, 10, -4 }, { 26279, 10, -4 }, { -19068, 10, -4 }, { 2329, 10, -4 }, { 10318, 10, -4 }, { 24699, 10, -4 }, { 2366, 10, -4 }, { 14284, 10, -4 }, { 26279, 10, -4 }, { -8836, 10, -4 }, { 8186, 10, -4 }, { -21593, 10, -4 }, { 14938, 10, -4 }, { -82, 10, -2 }, { 3644, 10, -4 }, { 3971, 10, -4 }, { 10433, 10, -4 }, { -30691, 10, -4 }, { 2, 10, -1 }, { 8463, 10, -4 }, { -35531, 10, -4 }, { 4246, 10, -4 }, { -446, 10, -2 }, { -31884, 10, -4 }, { 8046, 10, -4 }, { 31699, 10, -4 }, { 27405, 10, -4 }, { -19413, 10, -4 }, { -27126, 10, -4 }, { 4068, 10, -4 }, { 2168, 10, -4 }, { 136, 10, -2 }, { -33744, 10, -4 }, { -129, 10, -3 }, { 10222, 10, -4 }, { 24602, 10, -4 }, { -16762, 10, -4 }, { -47056, 10, -4 }, { -39807, 10, -4 }, { -53984, 10, -4 }, { -23642, 10, -4 }, { -40611, 10, -4 }, { -28855, 10, -4 }, { 4345, 10, -4 } }, z { { -4035, 10, -4 }, { 6639, 10, -4 }, { 5723, 10, -4 }, { -7761, 10, -4 }, { -4784, 10, -4 }, { 4104, 10, -4 }, { 951, 10, -4 }, { -2839, 10, -4 }, { 962, 10, -4 }, { 3401, 10, -4 }, { -5924, 10, -4 }, { 1728, 10, -4 }, { -10218, 10, -4 }, { 2016, 10, -4 }, { -4891, 10, -4 }, { -883, 10, -4 }, { 1219, 10, -3 }, { -10923, 10, -4 }, { 1361, 10, -4 }, { 9996, 10, -4 }, { -13115, 10, -4 }, { 5011, 10, -4 }, { -2656, 10, -4 }, { 16723, 10, -4 }, { -2776, 10, -4 }, { 14623, 10, -4 }, { 7399, 10, -4 }, { -9517, 10, -4 }, { -16715, 10, -4 }, { -16892, 10, -4 }, { -97, 10, -4 }, { 22099, 10, -4 }, { -19229, 10, -4 }, { 7328, 10, -4 }, { 18183, 10, -4 }, { -23024, 10, -4 }, { 581, 10, -3 }, { -6482, 10, -4 }, { 21976, 10, -4 }, { 23901, 10, -4 }, { 13376, 10, -4 }, { -9812, 10, -4 }, { -8349, 10, -4 }, { 4148, 10, -4 }, { -14082, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000755FC00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 656266, 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 { 45701, 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 { "10316853 100 18263370334029220299", "10967382 1 18413111649899609540", "1100329 8 18410570687181531602", "11370993 70 18410009979031837467", "114674 6 18336831900856366827", "12156800 1 17767084929771860427", "12236239 1 17418094326163012005", "12422481 6 17975446764740377507", "12553582 1 17402619545582984483", "13140716 1 18269551805522079648", "13402501 40 18334584555266723907", "13540713 4 17983587579102455076", "13911987 19 18189919585369513996", "14844126 61 16027607575449464875", "16728300 4 17318136495668255914", "17134984 74 18265593516929623463", "17138139 8 17556549344348365767", "19591789 44 18339366253794219686", "19930381 70 18266178340496913227", "20028762 73 18201997681772718334", "20511986 3 17703497806348553233", "20567600 347 17894630314624509171", "20645477 70 18410569578689553069", "21033648 29 18336249224124157125", "21197605 99 18126010609898479591", "21304304 249 18337382756857128978", "21421861 104 17686913717114229856", "22182313 1 17842295932528451004", "23557571 272 17168708514493435701", "23558518 356 17684643616719215496", "23559900 14 18342737455050023712", "283562 15 18123758556659988272", "2871803 45 18339925892021751524", "3298306 158 18261104124425956103", "33824 294 18410573963898258207", "3383291 50 18264488374415710018", "338550 245 18191589859765442695", "350125 39 17547577440918987360", "4340502 62 18412262865582946911", "463206 1 18411418389166325311", "57527295 17 17975955598010591973", "70251023 43 17840314311310679607", "9777508 108 18122341551763483730" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 889, 10, -2 }, { 471, 10, -2 }, { 11, 10, -1 }, { 861, 10, -2 }, { 432, 10, -2 }, { 8, 10, -2 }, { -307, 10, -2 }, { -139, 10, -2 }, { -281, 10, -2 }, { 175, 10, -2 }, { 58, 10, -2 }, { 41, 10, -2 }, { 111, 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 { 105472, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2641, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 11, 17, 9, 14, 10, 18, 19, 21, 5, 4, 16, 2, 12, 1, 6, 7, 8, 15, 20, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.36", "10 0.42", "11 -0.14", "12 -0.14", "13 0.28", "14 0.08", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.29", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.28", "23 0.08", "24 0.14", "25 0.14", "3 -0.53", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.45", "38 0.45", "4 -0.53", "45 0.45", "5 -0.53", "6 0.42", "7 0.06", "8 0.08", "9 0.09" } }, { 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 { 36, 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 3 donor", "1 4 donor", "1 5 donor", "3 22 24 25 hydrophobe", "6 1 6 7 8 9 10 rings", "6 12 17 18 20 21 23 rings", "6 8 9 11 14 15 16 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 42 } } }