PC-Compounds ::= { { id { id cid 34253616 }, 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, 55, 56 }, element { s, s, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 21, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 12, 18, 20, 9, 14, 19, 21, 19, 23, 16, 20, 43, 20, 23, 46, 10, 11, 15, 12, 31, 32, 17, 33, 34, 13, 14, 16, 35, 36, 37, 38, 39, 18, 40, 41, 42, 19, 22, 44, 45, 24, 47, 48, 25, 49, 50, 51, 26, 27, 28, 52, 29, 53, 30, 54, 30, 55, 56 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 10, bottom 11, below 15, 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, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -31873, 10, -4 }, { -1473, 10, -4 }, { -40571, 10, -4 }, { 7162, 10, -4 }, { -8469, 10, -4 }, { 23769, 10, -4 }, { -766, 10, -4 }, { 18516, 10, -4 }, { -51465, 10, -4 }, { -50348, 10, -4 }, { -64279, 10, -4 }, { -36269, 10, -4 }, { -25477, 10, -4 }, { -27379, 10, -4 }, { -52045, 10, -4 }, { -13255, 10, -4 }, { -65843, 10, -4 }, { -15285, 10, -4 }, { -5762, 10, -4 }, { 5208, 10, -4 }, { 17636, 10, -4 }, { 3094, 10, -3 }, { 26845, 10, -4 }, { 4255, 10, -3 }, { 40324, 10, -4 }, { 51031, 10, -4 }, { 42282, 10, -4 }, { 63697, 10, -4 }, { 54946, 10, -4 }, { 65653, 10, -4 }, { -57355, 10, -4 }, { -52932, 10, -4 }, { -73118, 10, -4 }, { -63835, 10, -4 }, { -20282, 10, -4 }, { -25716, 10, -4 }, { -50451, 10, -4 }, { -61574, 10, -4 }, { -44129, 10, -4 }, { -57003, 10, -4 }, { -74264, 10, -4 }, { -68128, 10, -4 }, { 6245, 10, -4 }, { 15837, 10, -4 }, { 17621, 10, -4 }, { 22514, 10, -4 }, { 30654, 10, -4 }, { 32511, 10, -4 }, { 43216, 10, -4 }, { 41432, 10, -4 }, { 51983, 10, -4 }, { 49714, 10, -4 }, { 34178, 10, -4 }, { 72037, 10, -4 }, { 56459, 10, -4 }, { 7551, 10, -3 } }, y { { 24474, 10, -4 }, { -12206, 10, -4 }, { -19178, 10, -4 }, { 26465, 10, -4 }, { 43288, 10, -4 }, { -1174, 10, -4 }, { 1038, 10, -4 }, { -10923, 10, -4 }, { -11554, 10, -4 }, { 3359, 10, -4 }, { -17487, 10, -4 }, { 808, 10, -3 }, { -415, 10, -4 }, { -15191, 10, -4 }, { -13258, 10, -4 }, { 6807, 10, -4 }, { -32058, 10, -4 }, { 20448, 10, -4 }, { 3106, 10, -3 }, { -7061, 10, -4 }, { 3617, 10, -3 }, { 2892, 10, -3 }, { -7997, 10, -4 }, { 38616, 10, -4 }, { -14208, 10, -4 }, { -8113, 10, -4 }, { -26131, 10, -4 }, { -13944, 10, -4 }, { -31961, 10, -4 }, { -25867, 10, -4 }, { 951, 10, -3 }, { 4437, 10, -4 }, { -11857, 10, -4 }, { -16888, 10, -4 }, { -19986, 10, -4 }, { -1933, 10, -3 }, { -23662, 10, -4 }, { -9732, 10, -4 }, { -754, 10, -3 }, { -38024, 10, -4 }, { -36366, 10, -4 }, { -33358, 10, -4 }, { 613, 10, -3 }, { 42458, 10, -4 }, { 42438, 10, -4 }, { -1635, 10, -3 }, { 22205, 10, -4 }, { 22542, 10, -4 }, { 45136, 10, -4 }, { 44907, 10, -4 }, { 33135, 10, -4 }, { 1207, 10, -4 }, { -31423, 10, -4 }, { -9195, 10, -4 }, { -41291, 10, -4 }, { -30416, 10, -4 } }, z { { -2972, 10, -4 }, { 24656, 10, -4 }, { -6431, 10, -4 }, { 908, 10, -4 }, { -696, 10, -4 }, { -13098, 10, -4 }, { 217, 10, -4 }, { 7555, 10, -4 }, { -769, 10, -4 }, { -4947, 10, -4 }, { -6786, 10, -4 }, { -3339, 10, -4 }, { -2297, 10, -4 }, { -2239, 10, -4 }, { 14501, 10, -4 }, { -1089, 10, -4 }, { -2997, 10, -4 }, { -1324, 10, -4 }, { -397, 10, -4 }, { 10143, 10, -4 }, { 1936, 10, -4 }, { 3285, 10, -4 }, { -3369, 10, -4 }, { 4578, 10, -4 }, { -2932, 10, -4 }, { -9472, 10, -4 }, { 4036, 10, -4 }, { -9046, 10, -4 }, { 4463, 10, -4 }, { -2079, 10, -4 }, { 818, 10, -4 }, { -15566, 10, -4 }, { -3561, 10, -4 }, { -17736, 10, -4 }, { -9061, 10, -4 }, { 7736, 10, -4 }, { 17523, 10, -4 }, { 18593, 10, -4 }, { 19472, 10, -4 }, { -5444, 10, -4 }, { -853, 10, -3 }, { 7622, 10, -4 }, { -5125, 10, -4 }, { 1073, 10, -3 }, { -7053, 10, -4 }, { 15151, 10, -4 }, { 11947, 10, -4 }, { -5477, 10, -4 }, { -4189, 10, -4 }, { 13466, 10, -4 }, { 5459, 10, -4 }, { -14904, 10, -4 }, { 8956, 10, -4 }, { -14131, 10, -4 }, { 9815, 10, -4 }, { -1762, 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 "020AAB3000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 929952, 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 { 55914, 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 { "10050765 1 18412261740260174709", "10411042 1 18411418401496923287", "10595046 47 18262522481857669358", "10693767 8 18268982271494953383", "1100329 8 18195810669840326281", "11963148 33 17980755257828095239", "12107183 9 18271539598344696217", "12107698 1 18412263925980985111", "12166972 35 17967541146975678252", "12236239 1 17968381134819977838", "12293681 25 17897739879193421489", "12788726 201 18261672554415152690", "13140716 1 18340492171108363073", "13540713 4 18338497708502541389", "13673619 4 17917425428293493219", "13690498 29 18187359918659374175", "14068700 675 18336264557425461524", "14347332 77 18336825278175246598", "14784336 7 18042396929640546826", "15183329 4 17313386682614474378", "15461852 350 18339366250449428990", "15876981 60 18263088725470609285", "15927050 60 17981887759573736822", "15968369 26 17755577496951991093", "17492 89 18411696595150690589", "17686467 74 18342729695104371290", "17844677 252 18341897380794830691", "17909252 39 18413673508973639768", "19311894 1 17978794502499580312", "19841028 212 18269551818824544311", "20028762 73 17260182723252074271", "20554085 129 11675160427320828254", "20642791 35 18263353720927161225", "20721686 56 18336829809006593313", "20775438 99 18048584112707452522", "21033650 10 17833297245814566030", "21279426 13 18334565855216604581", "22311459 1 18123468281079399973", "22393880 68 18040704836742142853", "23522609 53 18124067634669297921", "23559900 14 18411689981101488825", "244849 19 17897739879109181387", "255183 451 18341048605522056463", "2838139 119 12324244992191961223", "329604 57 18336833000768745902", "335352 9 18338513042199920069", "3504750 166 17323219435003134474", "5104073 3 18202292420198665521", "59755656 215 18193838364949191949", "6669772 16 18192990637399744562", "6700243 42 17772216140575273996", "6823239 73 18340756058061751552", "70251023 43 18409730655649132618", "7970288 3 18411133641388248447" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59165, 10, -2 }, { 1587, 10, -2 }, { 514, 10, -2 }, { 117, 10, -2 }, { 106, 10, -2 }, { 497, 10, -2 }, { 62, 10, -2 }, { -1725, 10, -2 }, { -343, 10, -2 }, { 329, 10, -2 }, { 34, 10, -2 }, { -3, 10, -2 }, { -55, 10, -2 }, { 45, 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 { 1223646, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3413, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 40, 39, 50, 86, 9, 90, 15, 72, 24, 46, 56, 54, 27, 13, 16, 64, 89, 7, 51, 52, 43, 84, 12, 42, 20, 61, 66, 41, 81, 3, 68, 26, 67, 36, 37, 88, 62, 19, 38, 14, 83, 60, 73, 23, 49, 47, 33, 31, 80, 21, 65, 75, 29, 82, 35, 63, 70, 44, 10, 28, 30, 58, 79, 53, 11, 18, 57, 85, 76, 74, 48, 87, 69, 2, 71, 5, 22, 45, 34, 4, 59, 78, 32, 77, 6, 55, 17, 25, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "10 0.18", "12 -0.14", "13 -0.18", "14 0.46", "16 0.06", "18 -0.05", "19 0.81", "2 -0.38", "20 0.5", "21 0.28", "23 0.54", "25 0.09", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.56", "30 -0.15", "4 -0.43", "43 0.37", "46 0.37", "5 -0.57", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.57", "7 -0.49", "8 -0.49", "9 0.28" } }, { 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 { 108, 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 { "11", "1 17 hydrophobe", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 1 12 13 16 18 rings", "6 25 26 27 28 29 30 rings", "6 3 9 10 12 13 14 rings" } } }, count { heavy-atom 30, 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 21 } } }