PC-Compounds ::= { { id { id cid 60160275 }, 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 }, element { cl, cl, s, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28 }, aid2 { 26, 29, 14, 17, 15, 9, 10, 13, 11, 12, 14, 14, 16, 15, 19, 40, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 15, 38, 39, 17, 18, 41, 20, 21, 22, 23, 24, 42, 25, 43, 26, 44, 27, 45, 28, 46, 28, 47, 29, 29, 48, 49 }, order { single, single, single, single, double, single, single, single, single, 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, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -87, 10, -1 }, { -88664, 10, -4 }, { 4426, 10, -3 }, { -29426, 10, -4 }, { -8289, 10, -4 }, { 19924, 10, -4 }, { 39475, 10, -4 }, { -42495, 10, -4 }, { -2895, 10, -4 }, { 354, 10, -4 }, { 11189, 10, -4 }, { 14553, 10, -4 }, { -21947, 10, -4 }, { 33758, 10, -4 }, { -31515, 10, -4 }, { 5318, 10, -3 }, { 57663, 10, -4 }, { 62109, 10, -4 }, { -53572, 10, -4 }, { 74809, 10, -4 }, { 581, 10, -2 }, { -63769, 10, -4 }, { -54291, 10, -4 }, { 835, 10, -2 }, { 6679, 10, -3 }, { -74684, 10, -4 }, { -65206, 10, -4 }, { 79491, 10, -4 }, { -75403, 10, -4 }, { -2604, 10, -4 }, { -9233, 10, -4 }, { -361, 10, -3 }, { 666, 10, -4 }, { 1507, 10, -3 }, { 10824, 10, -4 }, { 14523, 10, -4 }, { 20385, 10, -4 }, { -25139, 10, -4 }, { -22815, 10, -4 }, { -42819, 10, -4 }, { 67736, 10, -4 }, { 78233, 10, -4 }, { 4827, 10, -3 }, { -6317, 10, -3 }, { -46804, 10, -4 }, { 93375, 10, -4 }, { 63674, 10, -4 }, { -65615, 10, -4 }, { 86254, 10, -4 } }, y { { -10393, 10, -4 }, { -26709, 10, -4 }, { 26148, 10, -4 }, { 6402, 10, -4 }, { 18013, 10, -4 }, { 14711, 10, -4 }, { 799, 10, -4 }, { 8702, 10, -4 }, { 6318, 10, -4 }, { 29653, 10, -4 }, { 2943, 10, -4 }, { 27058, 10, -4 }, { 20812, 10, -4 }, { 12624, 10, -4 }, { 11112, 10, -4 }, { 244, 10, -3 }, { 15451, 10, -4 }, { -878, 10, -3 }, { 292, 10, -4 }, { -7375, 10, -4 }, { -21088, 10, -4 }, { -963, 10, -4 }, { -6742, 10, -4 }, { -18279, 10, -4 }, { -31992, 10, -4 }, { -9251, 10, -4 }, { -15032, 10, -4 }, { -30587, 10, -4 }, { -16286, 10, -4 }, { 8113, 10, -4 }, { -2475, 10, -4 }, { 38389, 10, -4 }, { 32189, 10, -4 }, { -5289, 10, -4 }, { -536, 10, -4 }, { 26196, 10, -4 }, { 35951, 10, -4 }, { 30774, 10, -4 }, { 20571, 10, -4 }, { 13483, 10, -4 }, { 19323, 10, -4 }, { 1998, 10, -4 }, { -22419, 10, -4 }, { 4541, 10, -4 }, { -6296, 10, -4 }, { -17201, 10, -4 }, { -41575, 10, -4 }, { -20448, 10, -4 }, { -39079, 10, -4 } }, z { { -20168, 10, -4 }, { 7725, 10, -4 }, { -2363, 10, -4 }, { 15501, 10, -4 }, { 2068, 10, -4 }, { -942, 10, -4 }, { -7, 10, -2 }, { -3865, 10, -4 }, { -4981, 10, -4 }, { -233, 10, -4 }, { -36, 10, -4 }, { 4859, 10, -4 }, { -2346, 10, -4 }, { -1235, 10, -4 }, { 4367, 10, -4 }, { -1211, 10, -4 }, { -2126, 10, -4 }, { -799, 10, -4 }, { -1244, 10, -4 }, { 4798, 10, -4 }, { -5993, 10, -4 }, { -10678, 10, -4 }, { 1078, 10, -3 }, { 5199, 10, -4 }, { -5591, 10, -4 }, { -8091, 10, -4 }, { 13369, 10, -4 }, { 4, 10, -4 }, { 3933, 10, -4 }, { -15815, 10, -4 }, { -3327, 10, -4 }, { 5086, 10, -4 }, { -10917, 10, -4 }, { -6161, 10, -4 }, { 10367, 10, -4 }, { 15803, 10, -4 }, { 229, 10, -3 }, { 986, 10, -4 }, { -13275, 10, -4 }, { -12842, 10, -4 }, { -2787, 10, -4 }, { 9107, 10, -4 }, { -10448, 10, -4 }, { -20046, 10, -4 }, { 18561, 10, -4 }, { 9592, 10, -4 }, { -9643, 10, -4 }, { 22788, 10, -4 }, { 323, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0395F91300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 782109, 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 { 40597, 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 { "10 15 11887955453990310933", "10066227 112 9007057954701656671", "10066227 49 18408885148587883551", "10740516 88 18115040718084943083", "11386260 185 16877949377525130884", "11409948 8 18342726418503150402", "117089 54 18269282270655146358", "125118 31 9871753485767451638", "12539765 74 11530475614686182440", "13248334 5 18122345954143041473", "13627175 4 17988928855770347382", "13668630 136 18186518817411293689", "13782708 43 18408043991916997316", "13811026 1 18408881832725236693", "14178184 131 18201716301559646799", "14251757 52 9799692584541285638", "14359421 15 17821725009774626291", "14919807 6 17749657508048447365", "14931854 50 17458344126265462331", "150020 25 17967527987349129975", "15152005 304 18338531814627199635", "15198563 99 16805875213630151165", "15347591 1 18410858741948685904", "15510794 2 18186515531492306397", "15510800 12 18260556623174493594", "15519825 34 15913319230727049767", "16126227 98 9007053574346990493", "16993427 108 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18115868684700272705", "23569943 247 18337957770698698899", "23576562 1 14201979993746085367", "25025965 108 18130210606998989279", "25269216 80 13623825972561977553", "2851757 41 18410018719059040138", "33532 11 18411138047501408615", "3383291 50 18410292510296989298", "3711267 37 8790607052239999391", "3918712 181 7925614585233198206", "406291 66 18412826859060804014", "4167350 143 17132109139480434791", "4403749 210 10663815283451440949", "4461854 278 17703789207206033326", "44880568 143 17385438808599801284", "474113 269 18343858910124482293", "504579 68 14345798232156736052", "54039377 194 18341615881013817166", "5470011 282 17968099758622117268", "5718773 13 18410575067789301312", "58083652 198 16415181387414163441", "5937810 71 10809354329619131807", "6081469 158 18187079555699222709", "6328613 192 8070024467308085375", "6691757 9 15482092917322723309", "9555976 147 17345486881036140992", "9689198 14 10592042470454043292", "9953998 17 12607407720147227461", "9962374 69 18340479045967095334" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5786, 10, -1 }, { 3183, 10, -2 }, { 356, 10, -2 }, { 11, 10, -1 }, { 1868, 10, -2 }, { 45, 10, -2 }, { -12, 10, -2 }, { 3321, 10, -2 }, { -231, 10, -2 }, { -527, 10, -2 }, { 9, 10, -2 }, { 258, 10, -2 }, { 35, 10, -2 }, { 82, 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 { 1216451, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3287, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 143, 79, 40, 59, 98, 82, 73, 122, 86, 47, 34, 91, 53, 109, 131, 144, 158, 39, 105, 137, 70, 149, 5, 148, 113, 103, 126, 107, 135, 101, 67, 33, 130, 89, 54, 104, 118, 139, 161, 114, 92, 87, 100, 84, 146, 99, 60, 145, 117, 32, 24, 125, 147, 21, 163, 43, 134, 152, 31, 138, 30, 111, 83, 25, 142, 95, 61, 27, 128, 49, 57, 140, 44, 64, 37, 159, 66, 93, 151, 119, 56, 108, 124, 3, 110, 136, 123, 155, 13, 62, 69, 120, 76, 154, 77, 132, 41, 52, 63, 74, 48, 94, 90, 26, 7, 112, 12, 75, 17, 20, 11, 78, 96, 36, 85, 150, 15, 160, 35, 28, 157, 2, 19, 115, 164, 97, 68, 156, 80, 16, 23, 50, 127, 46, 162, 8, 116, 58, 121, 42, 65, 72, 51, 38, 71, 106, 9, 4, 29, 81, 18, 55, 129, 153, 133, 22, 102, 14, 88, 6, 141, 10, 45 } } } } }, 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 -0.18", "10 0.27", "11 0.37", "12 0.37", "13 0.33", "14 0.46", "15 0.57", "16 0.17", "17 -0.11", "18 0.05", "19 0.12", "2 -0.18", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.18", "27 -0.15", "28 -0.15", "29 0.18", "3 -0.08", "4 -0.57", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "6 -0.82", "7 -0.57", "8 -0.55", "9 0.27" } }, { 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 { 72, 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 { "8", "1 4 acceptor", "1 5 cation", "1 8 donor", "3 6 7 14 cation", "5 3 7 14 16 17 rings", "6 18 20 21 24 25 28 rings", "6 19 22 23 26 27 29 rings", "6 5 6 9 10 11 12 rings" } } }, count { heavy-atom 29, 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 3 } } }