PC-Compounds ::= { { id { id cid 46944230 }, 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 }, element { s, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 17, 19, 14, 15, 11, 40, 12, 41, 13, 42, 16, 43, 20, 24, 27, 17, 18, 20, 21, 45, 12, 13, 33, 14, 34, 15, 35, 16, 36, 17, 37, 38, 39, 19, 20, 44, 22, 23, 25, 46, 26, 47, 25, 26, 48, 49, 28, 29, 30, 50, 31, 51, 32, 52, 32, 53, 54 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 3, top 12, bottom 13, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 4, top 14, bottom 11, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 5, top 15, bottom 11, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 12, bottom 16, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 17, bottom 13, below 37, parity counterclockwise, 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 }, conformers { { x { { 41608, 10, -4 }, { 45602, 10, -4 }, { 46127, 10, -4 }, { 37571, 10, -4 }, { 44551, 10, -4 }, { 61852, 10, -4 }, { -2493, 10, -4 }, { -58688, 10, -4 }, { 23225, 10, -4 }, { -4112, 10, -4 }, { 50906, 10, -4 }, { 50726, 10, -4 }, { 42245, 10, -4 }, { 54585, 10, -4 }, { 4594, 10, -3 }, { 54068, 10, -4 }, { 3612, 10, -3 }, { 17134, 10, -4 }, { 25469, 10, -4 }, { 2955, 10, -4 }, { -18, 10, -1 }, { -26686, 10, -4 }, { -22989, 10, -4 }, { -45346, 10, -4 }, { -40358, 10, -4 }, { -36662, 10, -4 }, { -64774, 10, -4 }, { -62037, 10, -4 }, { -73627, 10, -4 }, { -68155, 10, -4 }, { -79745, 10, -4 }, { -77011, 10, -4 }, { 61208, 10, -4 }, { 57477, 10, -4 }, { 31637, 10, -4 }, { 64724, 10, -4 }, { 56067, 10, -4 }, { 43836, 10, -4 }, { 5836, 10, -3 }, { 51721, 10, -4 }, { 31734, 10, -4 }, { 53948, 10, -4 }, { 61412, 10, -4 }, { 23043, 10, -4 }, { 1446, 10, -4 }, { -23579, 10, -4 }, { -16323, 10, -4 }, { -47086, 10, -4 }, { -40236, 10, -4 }, { -55352, 10, -4 }, { -75789, 10, -4 }, { -66065, 10, -4 }, { -86639, 10, -4 }, { -81783, 10, -4 } }, y { { -29177, 10, -4 }, { 2989, 10, -4 }, { 31629, 10, -4 }, { 30228, 10, -4 }, { 3583, 10, -4 }, { 8084, 10, -4 }, { -36597, 10, -4 }, { -6117, 10, -4 }, { -11771, 10, -4 }, { -13504, 10, -4 }, { 21173, 10, -4 }, { 25657, 10, -4 }, { 8707, 10, -4 }, { 13945, 10, -4 }, { -2135, 10, -4 }, { 17492, 10, -4 }, { -13222, 10, -4 }, { -24135, 10, -4 }, { -34768, 10, -4 }, { -25389, 10, -4 }, { -11626, 10, -4 }, { -22526, 10, -4 }, { 1128, 10, -4 }, { -7917, 10, -4 }, { -20672, 10, -4 }, { 2982, 10, -4 }, { 4562, 10, -4 }, { 7137, 10, -4 }, { 12751, 10, -4 }, { 17903, 10, -4 }, { 23516, 10, -4 }, { 2609, 10, -3 }, { 19043, 10, -4 }, { 34165, 10, -4 }, { 11428, 10, -4 }, { 10528, 10, -4 }, { -5889, 10, -4 }, { 17176, 10, -4 }, { 27396, 10, -4 }, { 39428, 10, -4 }, { 22483, 10, -4 }, { 1184, 10, -4 }, { 10564, 10, -4 }, { -45238, 10, -4 }, { -4991, 10, -4 }, { -3268, 10, -3 }, { 9697, 10, -4 }, { -29192, 10, -4 }, { 12989, 10, -4 }, { 792, 10, -4 }, { 10793, 10, -4 }, { 19881, 10, -4 }, { 29892, 10, -4 }, { 34464, 10, -4 } }, z { { -7705, 10, -4 }, { 8988, 10, -4 }, { -2103, 10, -3 }, { 5208, 10, -4 }, { -27787, 10, -4 }, { 33078, 10, -4 }, { -2579, 10, -4 }, { 9424, 10, -4 }, { -2481, 10, -4 }, { 1256, 10, -4 }, { -12605, 10, -4 }, { 2008, 10, -4 }, { -14664, 10, -4 }, { 11088, 10, -4 }, { -4383, 10, -4 }, { 25899, 10, -4 }, { -4576, 10, -4 }, { -3394, 10, -4 }, { -6164, 10, -4 }, { -1511, 10, -4 }, { 332, 10, -3 }, { 2713, 10, -4 }, { 5972, 10, -4 }, { 7417, 10, -4 }, { 4764, 10, -4 }, { 8021, 10, -4 }, { 3045, 10, -4 }, { -10388, 10, -4 }, { 10055, 10, -4 }, { -16814, 10, -4 }, { 3629, 10, -4 }, { -9805, 10, -4 }, { -15724, 10, -4 }, { 3426, 10, -4 }, { -14109, 10, -4 }, { 8603, 10, -4 }, { -6383, 10, -4 }, { 29781, 10, -4 }, { 27705, 10, -4 }, { -19467, 10, -4 }, { 5878, 10, -4 }, { -28483, 10, -4 }, { 4247, 10, -3 }, { -7337, 10, -4 }, { 1846, 10, -4 }, { 71, 10, -3 }, { 6522, 10, -4 }, { 4282, 10, -4 }, { 10299, 10, -4 }, { -16146, 10, -4 }, { 20521, 10, -4 }, { -27287, 10, -4 }, { 9086, 10, -4 }, { -1481, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC4FE600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 927862, 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 { 863, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10554248 39 17988364746244827679", "10692045 39 15140955124142487193", "10835480 77 18411136914379180771", "10883706 89 17168687640403718242", "11007060 377 18260276244464547963", "11386260 185 18200881660590648406", "11505856 67 17690571101306562966", "12422481 6 17603585244487018303", "12661589 4 9655573019930859896", "13111901 137 18342166740344884041", "13878862 14 18338789027227192694", "14117953 113 18411703171473478412", "14211702 104 10087640386552818511", "14556957 393 17274264929590311697", "14931854 50 17987817279595649892", "15082195 135 18058452006649760523", "15183329 4 18411986862532410257", "19053607 189 18338237188755079296", "20058555 10 18336270068232927805", "20511986 3 18341888589593485415", "20691028 202 18410858716636700681", "20715895 44 18341330071950744658", "21033648 29 18041001726557127027", "21585482 310 7997972405330576937", "21859007 373 17750506296248347509", "23522609 53 16987734407184106235", "23559900 14 18339930298806922995", "24204213 29 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-157, 10, -2 }, { 233, 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 { 1311051, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3384, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 45, 38, 7, 58, 18, 6, 9, 5, 39, 46, 28, 65, 34, 20, 54, 49, 16, 50, 59, 17, 31, 55, 8, 2, 26, 57, 53, 60, 37, 64, 25, 14, 48, 51, 11, 44, 15, 36, 62, 30, 61, 12, 32, 66, 3, 13, 42, 21, 43, 29, 56, 22, 67, 4, 19, 24, 63, 40, 35, 47, 27, 23, 33, 10, 52, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.08", "10 -0.55", "11 0.28", "12 0.28", "13 0.28", "14 0.28", "15 0.46", "16 0.28", "17 0.2", "18 0.14", "19 -0.11", "2 -0.56", "20 0.72", "21 0.12", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.15", "32 -0.15", "4 -0.68", "40 0.4", "41 0.4", "42 0.4", "43 0.4", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.68", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.68", "7 -0.57", "8 -0.17", "9 -0.57" } }, { 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 { 82, 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 { "17", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "5 1 9 17 18 19 rings", "6 2 11 12 13 14 15 rings", "6 21 22 23 24 25 26 rings", "6 27 28 29 30 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }