PC-Compounds ::= { { id { id cid 55834647 }, 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 }, element { f, f, f, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 13, 15, 16, 17, 18, 19, 19, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 15, 18, 23, 14, 17, 9, 14, 28, 10, 17, 31, 20, 27, 10, 11, 12, 15, 29, 16, 30, 14, 18, 19, 16, 32, 20, 21, 22, 33, 24, 23, 34, 23, 35, 25, 36, 26, 37, 27, 38, 39 }, order { single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single } }, 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 }, conformers { { x { { 5037, 10, -4 }, { -14208, 10, -4 }, { -54322, 10, -4 }, { -2818, 10, -3 }, { 42104, 10, -4 }, { -879, 10, -3 }, { 18609, 10, -4 }, { 2019, 10, -3 }, { 1587, 10, -4 }, { 14991, 10, -4 }, { -1773, 10, -4 }, { 25033, 10, -4 }, { -30886, 10, -4 }, { -22652, 10, -4 }, { 8269, 10, -4 }, { 21672, 10, -4 }, { 315, 10, -2 }, { -26253, 10, -4 }, { -43439, 10, -4 }, { 32117, 10, -4 }, { -34171, 10, -4 }, { -51357, 10, -4 }, { -46722, 10, -4 }, { 44366, 10, -4 }, { 44375, 10, -4 }, { 32305, 10, -4 }, { 20596, 10, -4 }, { -571, 10, -3 }, { -11856, 10, -4 }, { 35627, 10, -4 }, { 11047, 10, -4 }, { 29476, 10, -4 }, { -47218, 10, -4 }, { -30561, 10, -4 }, { -61123, 10, -4 }, { 53796, 10, -4 }, { 53768, 10, -4 }, { 32071, 10, -4 }, { 10918, 10, -4 } }, y { { -56722, 10, -4 }, { 1125, 10, -3 }, { 33009, 10, -4 }, { -24084, 10, -4 }, { -3863, 10, -4 }, { -10867, 10, -4 }, { -3156, 10, -4 }, { 23509, 10, -4 }, { -20509, 10, -4 }, { -16657, 10, -4 }, { -34044, 10, -4 }, { -26339, 10, -4 }, { -98, 10, -3 }, { -12965, 10, -4 }, { -43726, 10, -4 }, { -39873, 10, -4 }, { 2293, 10, -4 }, { 10825, 10, -4 }, { -1304, 10, -4 }, { 17144, 10, -4 }, { 22306, 10, -4 }, { 10178, 10, -4 }, { 21983, 10, -4 }, { 2362, 10, -3 }, { 37524, 10, -4 }, { 44429, 10, -4 }, { 37021, 10, -4 }, { -1221, 10, -4 }, { -37892, 10, -4 }, { -24262, 10, -4 }, { 3597, 10, -4 }, { -47427, 10, -4 }, { -10382, 10, -4 }, { 31496, 10, -4 }, { 9935, 10, -4 }, { 18262, 10, -4 }, { 42972, 10, -4 }, { 55266, 10, -4 }, { 41926, 10, -4 } }, z { { -558, 10, -4 }, { -11398, 10, -4 }, { 108, 10, -3 }, { 45, 10, -4 }, { 453, 10, -4 }, { 32, 10, -4 }, { 688, 10, -4 }, { 847, 10, -4 }, { 58, 10, -4 }, { 368, 10, -4 }, { -252, 10, -4 }, { 365, 10, -4 }, { 28, 10, -3 }, { 27, 10, -4 }, { -252, 10, -4 }, { 58, 10, -4 }, { 712, 10, -4 }, { -5531, 10, -4 }, { 6354, 10, -4 }, { 802, 10, -4 }, { -5264, 10, -4 }, { 6625, 10, -4 }, { 814, 10, -4 }, { 832, 10, -4 }, { 918, 10, -4 }, { 968, 10, -4 }, { 929, 10, -4 }, { 348, 10, -4 }, { -564, 10, -4 }, { 654, 10, -4 }, { 804, 10, -4 }, { 69, 10, -4 }, { 10987, 10, -4 }, { -9783, 10, -4 }, { 11367, 10, -4 }, { 797, 10, -4 }, { 946, 10, -4 }, { 1034, 10, -4 }, { 963, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0353F81700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 819296, 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 { 406, 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 { "10006869 2 17975403925935174459", "10411042 1 17546164104198730007", "10483366 6 18267318543272599382", "10937287 8 18339078301690140132", "11513181 2 18128542746210786926", "12107183 9 18264190578725882656", "12173636 292 18122904501896246702", "12788726 201 17765134456184075750", "12925494 130 18338237047327821985", "12978246 48 18337667645636930032", "13140716 1 18409166627458342557", "13590594 115 17402060993475673203", "138480 1 18122624942427210560", "13944108 23 18119256060465284004", "14466204 15 18337664223027315458", "14790565 3 18338520858043450600", "15081414 286 18124315999953665518", "15082195 135 18195503958294472541", "151778 21 18410011048152042880", "15230672 131 18335707200358580620", "15320467 1 17906453586137970513", "15400415 2 18338797930811539145", "18785283 64 18337107856594432331", "19930381 70 18410010992644366177", "21133410 127 18040716931017738852", "21860390 5 18127972996891404767", "23559900 14 18194117422101661123", "23845131 108 18335137648170142979", "24771293 8 18128231447561940722", "4015057 19 18048025273954832373", "58902169 19 17553456122087817117", "6371009 1 18195501891723982714", "653340 110 17547846816999218656", "6700243 42 16611994239616453036", "7808743 9 17978227489480989696", "79837 15 18120654901063456602", "9777508 108 17980194515688122384", "9981440 41 18337388356877032051" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50714, 10, -2 }, { 1009, 10, -2 }, { 74, 10, -1 }, { 68, 10, -2 }, { 491, 10, -2 }, { 543, 10, -2 }, { -2, 10, -2 }, { -1354, 10, -2 }, { 11, 10, -1 }, { -439, 10, -2 }, { -4, 10, -2 }, { 26, 10, -2 }, { -13, 10, -2 }, { 2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1114681, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2713, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 46, 52, 14, 6, 62, 55, 57, 66, 8, 51, 2, 65, 53, 48, 37, 16, 61, 3, 49, 56, 4, 50, 63, 27, 60, 47, 11, 45, 44, 64, 42, 54, 31, 33, 41, 35, 59, 39, 22, 67, 32, 43, 18, 9, 58, 19, 34, 26, 40, 29, 23, 10, 13, 38, 25, 30, 21, 17, 5, 28, 15, 7, 12, 36, 20, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.19", "10 0.12", "11 -0.15", "12 -0.15", "13 0.09", "14 0.54", "15 0.19", "16 -0.15", "17 0.54", "18 0.19", "19 -0.15", "2 -0.19", "20 0.4", "21 -0.15", "22 -0.15", "23 0.19", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.16", "28 0.37", "29 0.15", "3 -0.19", "30 0.15", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 -0.57", "6 -0.55", "7 -0.55", "8 -0.62", "9 0.12" } }, { 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 { 6, 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 { "8", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "6 13 18 19 21 22 23 rings", "6 8 20 24 25 26 27 rings", "6 9 10 11 12 15 16 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }