PC-Compounds ::= { { id { id cid 112072 }, 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 }, element { o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 12, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17 }, aid2 { 11, 31, 11, 12, 8, 12, 21, 10, 15, 16, 13, 15, 17, 32, 33, 9, 11, 18, 10, 19, 20, 13, 14, 22, 17, 23, 24, 25, 26, 27, 28, 29, 30 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 11, below 18, 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 }, conformers { { x { { -14315, 10, -4 }, { 4023, 10, -4 }, { -20567, 10, -4 }, { -8175, 10, -4 }, { 28649, 10, -4 }, { 25554, 10, -4 }, { -48032, 10, -4 }, { 192, 10, -3 }, { 15365, 10, -4 }, { 20615, 10, -4 }, { -2506, 10, -4 }, { -18724, 10, -4 }, { 18747, 10, -4 }, { -2792, 10, -3 }, { 31413, 10, -4 }, { 33526, 10, -4 }, { -39574, 10, -4 }, { 2975, 10, -4 }, { 22775, 10, -4 }, { 1422, 10, -3 }, { -7925, 10, -4 }, { 12918, 10, -4 }, { -3166, 10, -3 }, { -2195, 10, -3 }, { 377, 10, -2 }, { 39194, 10, -4 }, { 40028, 10, -4 }, { 24992, 10, -4 }, { -45549, 10, -4 }, { -35834, 10, -4 }, { -16775, 10, -4 }, { -51817, 10, -4 }, { -56041, 10, -4 } }, y { { 28359, 10, -4 }, { 36603, 10, -4 }, { 3152, 10, -4 }, { 3304, 10, -4 }, { -7147, 10, -4 }, { -25625, 10, -4 }, { -24287, 10, -4 }, { 12561, 10, -4 }, { 10077, 10, -4 }, { -3857, 10, -4 }, { 26957, 10, -4 }, { -657, 10, -4 }, { -15149, 10, -4 }, { -10404, 10, -4 }, { -20469, 10, -4 }, { 1436, 10, -4 }, { -14852, 10, -4 }, { 11252, 10, -4 }, { 17455, 10, -4 }, { 11777, 10, -4 }, { 229, 10, -4 }, { -16483, 10, -4 }, { -5517, 10, -4 }, { -19086, 10, -4 }, { -25862, 10, -4 }, { -4517, 10, -4 }, { 9016, 10, -4 }, { 6069, 10, -4 }, { -6192, 10, -4 }, { -19629, 10, -4 }, { 37786, 10, -4 }, { -19827, 10, -4 }, { -26758, 10, -4 } }, z { { -861, 10, -3 }, { 1723, 10, -4 }, { 15125, 10, -4 }, { -4496, 10, -4 }, { 544, 10, -3 }, { -6484, 10, -4 }, { -198, 10, -3 }, { 57, 10, -4 }, { -6926, 10, -4 }, { -4903, 10, -4 }, { -2124, 10, -4 }, { 3596, 10, -4 }, { -12165, 10, -4 }, { -3547, 10, -4 }, { 4094, 10, -4 }, { 15974, 10, -4 }, { 5226, 10, -4 }, { 10897, 10, -4 }, { -3611, 10, -4 }, { -17725, 10, -4 }, { -14179, 10, -4 }, { -21162, 10, -4 }, { -12631, 10, -4 }, { -6606, 10, -4 }, { 11049, 10, -4 }, { 2318, 10, -3 }, { 11537, 10, -4 }, { 20977, 10, -4 }, { 8293, 10, -4 }, { 1435, 10, -3 }, { -9755, 10, -4 }, { -10326, 10, -4 }, { 3818, 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 "0001B5C800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 16933, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45731, 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 { "116883 192 18337108965139073949", "12363563 72 18260833700067944915", "12400797 245 18343863324902671014", "12500047 106 17615686237729206604", "12553582 1 18337125534938265739", "13083527 12 18261662779343594152", "14848160 33 18334857276989601099", "15279308 132 17187844221557915740", "15422964 175 18411697673208587631", "15885798 251 18335428932999285489", "16752209 62 17753334171177404361", "17134986 127 9583522018430224634", "17834072 14 18338219510347630351", "20645477 70 18119807173836522415", "20671657 53 18408886274106704987", "20871998 22 18410857667878521481", "21452121 199 18334010601343157544", "21665056 4 17400925193610794420", "2255824 54 17978519955072990093", "23184049 29 18336547097279709262", "23419403 2 17608330792365123452", "23526113 38 17459189741144355097", "23557571 272 18267856207835599136", "23559900 14 18194392291687481420", "257057 1 18409450271567805957", "2748010 2 18199179590778654140", "3060560 45 17905052803965523781", "6049 1 17986109609283133726", "6338986 31 18409731755181716093", "7364860 26 18123474044745714897", "81228 2 18191029997382037905", "9709674 26 17981878649568397654" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31232, 10, -2 }, { 664, 10, -2 }, { 355, 10, -2 }, { 113, 10, -2 }, { 544, 10, -2 }, { 256, 10, -2 }, { -25, 10, -2 }, { -688, 10, -2 }, { -139, 10, -2 }, { 46, 10, -2 }, { 63, 10, -2 }, { -54, 10, -2 }, { -7, 10, -2 }, { 39, 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 { 631438, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1842, 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 { 1, 61, 42, 13, 17, 38, 52, 25, 10, 88, 63, 29, 30, 12, 79, 43, 86, 19, 53, 89, 3, 27, 36, 22, 81, 91, 24, 82, 69, 55, 41, 75, 54, 7, 28, 84, 39, 64, 21, 2, 87, 46, 16, 67, 56, 80, 40, 20, 5, 37, 60, 65, 45, 78, 83, 85, 9, 23, 34, 90, 77, 33, 72, 51, 50, 26, 31, 35, 4, 62, 70, 76, 57, 71, 47, 32, 18, 49, 59, 58, 66, 73, 74, 48, 6, 11, 15, 68, 8, 14, 44 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.65", "10 -0.33", "11 0.66", "12 0.57", "13 0.08", "14 0.06", "15 0.04", "16 0.26", "17 0.27", "2 -0.57", "21 0.37", "22 0.15", "25 0.15", "3 -0.57", "31 0.5", "32 0.36", "33 0.36", "4 -0.73", "5 0.05", "6 -0.57", "7 -0.99", "8 0.36", "9 0.18" } }, { 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 { 7, 10, 0 } }, { 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 acceptor", "1 4 donor", "1 7 cation", "1 7 donor", "3 1 2 11 anion", "3 5 6 15 cation", "5 5 6 10 13 15 rings" } } }, count { heavy-atom 17, 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 2 } } }