PC-Compounds ::= { { id { id cid 332427 }, 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 }, 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, 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, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 22, 23, 23, 25, 25, 25, 26, 26, 26 }, aid2 { 9, 10, 12, 38, 19, 25, 22, 26, 21, 43, 24, 44, 8, 9, 12, 27, 10, 11, 28, 13, 29, 30, 31, 14, 32, 33, 34, 35, 15, 16, 17, 18, 19, 36, 20, 37, 22, 39, 23, 40, 21, 21, 41, 24, 24, 42, 45, 46, 47, 48, 49, 50 }, order { 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, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 12, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 11, bottom 10, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 7, bottom 13, below 29, 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 }, conformers { { x { { 5534, 10, -4 }, { 3173, 10, -4 }, { 60977, 10, -4 }, { -57037, 10, -4 }, { 67842, 10, -4 }, { -71233, 10, -4 }, { 7006, 10, -4 }, { -7598, 10, -4 }, { 13355, 10, -4 }, { -5958, 10, -4 }, { -16028, 10, -4 }, { 9561, 10, -4 }, { 27886, 10, -4 }, { -30731, 10, -4 }, { 37891, 10, -4 }, { 31355, 10, -4 }, { -37134, 10, -4 }, { -37741, 10, -4 }, { 51318, 10, -4 }, { 44783, 10, -4 }, { 54765, 10, -4 }, { -50778, 10, -4 }, { -51387, 10, -4 }, { -57905, 10, -4 }, { 65496, 10, -4 }, { -57414, 10, -4 }, { 10944, 10, -4 }, { -12306, 10, -4 }, { 12306, 10, -4 }, { -3738, 10, -4 }, { -14475, 10, -4 }, { -1335, 10, -3 }, { -1434, 10, -3 }, { 6044, 10, -4 }, { 20272, 10, -4 }, { 35265, 10, -4 }, { 23764, 10, -4 }, { 6913, 10, -4 }, { -31733, 10, -4 }, { -32761, 10, -4 }, { 47329, 10, -4 }, { -56816, 10, -4 }, { 68309, 10, -4 }, { -74474, 10, -4 }, { 57249, 10, -4 }, { 73206, 10, -4 }, { 69845, 10, -4 }, { -62725, 10, -4 }, { -47268, 10, -4 }, { -62766, 10, -4 } }, y { { 14307, 10, -4 }, { -31017, 10, -4 }, { -622, 10, -3 }, { 17911, 10, -4 }, { 13023, 10, -4 }, { -2703, 10, -4 }, { -8034, 10, -4 }, { -3596, 10, -4 }, { 2245, 10, -4 }, { 11537, 10, -4 }, { -8487, 10, -4 }, { -22476, 10, -4 }, { 5092, 10, -4 }, { -6916, 10, -4 }, { -1933, 10, -4 }, { 14759, 10, -4 }, { 4879, 10, -4 }, { -17275, 10, -4 }, { 7, 10, -2 }, { 17394, 10, -4 }, { 10362, 10, -4 }, { 6339, 10, -4 }, { -15816, 10, -4 }, { -4009, 10, -4 }, { -18381, 10, -4 }, { 28316, 10, -4 }, { -6593, 10, -4 }, { -6694, 10, -4 }, { -879, 10, -4 }, { 15331, 10, -4 }, { 17192, 10, -4 }, { -332, 10, -3 }, { -19117, 10, -4 }, { -24839, 10, -4 }, { -24733, 10, -4 }, { -9469, 10, -4 }, { 20292, 10, -4 }, { -29147, 10, -4 }, { 12905, 10, -4 }, { -26505, 10, -4 }, { 2493, 10, -3 }, { -23953, 10, -4 }, { 19974, 10, -4 }, { -10838, 10, -4 }, { -25529, 10, -4 }, { -22679, 10, -4 }, { -16481, 10, -4 }, { 25001, 10, -4 }, { 31503, 10, -4 }, { 36833, 10, -4 } }, z { { 3061, 10, -4 }, { -10417, 10, -4 }, { 12084, 10, -4 }, { 8263, 10, -4 }, { -6765, 10, -4 }, { -3831, 10, -4 }, { -5134, 10, -4 }, { -5441, 10, -4 }, { 4317, 10, -4 }, { -508, 10, -3 }, { 6345, 10, -4 }, { -1083, 10, -4 }, { 1382, 10, -4 }, { 3643, 10, -4 }, { 8123, 10, -4 }, { -8073, 10, -4 }, { 7223, 10, -4 }, { -2395, 10, -4 }, { 5418, 10, -4 }, { -10777, 10, -4 }, { -4033, 10, -4 }, { 4724, 10, -4 }, { -4894, 10, -4 }, { -1335, 10, -4 }, { 6158, 10, -4 }, { -1483, 10, -4 }, { -15311, 10, -4 }, { -14856, 10, -4 }, { 14787, 10, -4 }, { -15127, 10, -4 }, { -1311, 10, -4 }, { 15652, 10, -4 }, { 835, 10, -3 }, { 8994, 10, -4 }, { -1318, 10, -4 }, { 1551, 10, -3 }, { -13533, 10, -4 }, { -19196, 10, -4 }, { 12166, 10, -4 }, { -5236, 10, -4 }, { -18181, 10, -4 }, { -9628, 10, -4 }, { -13554, 10, -4 }, { -8064, 10, -4 }, { 5316, 10, -4 }, { 1261, 10, -3 }, { -3705, 10, -4 }, { -10461, 10, -4 }, { -4079, 10, -4 }, { 2802, 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 "0005128B00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 962508, 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 { 50748, 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 { "10906281 52 18188507820908044833", "11089746 13 17489296478204751905", "11315181 36 18334577984167006553", "11719270 70 18272931600791554822", "12107183 9 17902504883668529393", "12236239 1 18335420179618721896", "12422481 6 18187645769258200148", "13167372 99 18334858299001712104", "13533116 47 18261107474953894178", "13631057 29 18059292188790864663", "13785724 45 17976537213924107914", "14251764 18 18335421287783535689", "14341114 176 17458346342737715660", "14466204 15 18342740710798920449", "14790565 3 18338520858022364828", "15183329 4 18410014350944658217", "1577012 14 18409169921956987784", "1601671 61 18411983563416894573", "17980427 23 18040722480472979181", "18681886 176 18271522121336629113", "19489759 90 18131351929953055899", "20281389 69 18409729573344104809", "20511986 3 18411125935825600497", "21130935 74 18409726266509522066", "21236236 1 18408884032096983245", "21267235 1 18260546689843500322", "21421861 104 17896313606443398091", "21709351 56 18202278143584974493", "23081809 10 18334576871237590460", "23402539 116 18413105078330692813", "23522609 53 18115612394726243756", "23536379 177 18335138704420471688", "23559900 14 17772470097628582855", "23569917 315 18341617026943137791", "23569943 247 16516508998573629490", "2838139 119 18343295968761215941", "3004659 81 18408889538592793966", "34797466 226 16988290883725337321", "350125 39 18408885118739468276", "3545911 37 18202003240171626395", "397830 11 15840129207947205138", "4073 2 17894636993113979866", "4340502 62 14405187279084224220", "5104073 3 18261113027481672424", "59755656 215 18202290177951410854", "6327066 14 18191018999174008261", "6328613 192 18260552267940829692" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49985, 10, -2 }, { 1844, 10, -2 }, { 244, 10, -2 }, { 95, 10, -2 }, { 3, 10, -2 }, { 24, 10, -2 }, { 0, 10, 0 }, { -373, 10, -2 }, { -132, 10, -2 }, { -87, 10, -2 }, { 51, 10, -2 }, { 5, 10, -1 }, { 2, 10, -2 }, { -165, 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 { 1068755, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2794, 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 { 5, 79, 3, 47, 17, 66, 25, 44, 84, 98, 38, 119, 37, 32, 109, 61, 103, 112, 13, 111, 39, 2, 118, 23, 30, 88, 83, 10, 63, 40, 71, 65, 28, 48, 114, 9, 60, 85, 122, 56, 76, 58, 95, 41, 6, 27, 91, 11, 21, 72, 1, 52, 99, 107, 59, 8, 35, 53, 89, 24, 96, 68, 64, 73, 102, 14, 92, 55, 29, 86, 19, 31, 93, 34, 116, 104, 90, 115, 22, 36, 15, 117, 110, 18, 121, 113, 7, 81, 42, 12, 77, 80, 33, 45, 87, 69, 108, 43, 105, 4, 94, 49, 70, 74, 78, 120, 101, 26, 67, 54, 82, 46, 57, 62, 106, 20, 97, 50, 75, 100, 51, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.56", "10 0.28", "11 0.14", "12 0.28", "13 -0.14", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.68", "20 -0.15", "21 0.08", "22 0.08", "23 -0.15", "24 0.08", "25 0.28", "26 0.28", "3 -0.36", "36 0.15", "37 0.15", "38 0.4", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.45", "44 0.45", "5 -0.53", "6 -0.53", "9 0.42" } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 1 7 8 9 10 rings", "6 13 15 16 19 20 21 rings", "6 14 17 18 22 23 24 rings" } } }, count { heavy-atom 26, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }