PC-Compounds ::= { { id { id cid 42051923 }, 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, 57, 58, 59, 60, 61 }, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 27, 27, 28, 29, 29, 29 }, aid2 { 11, 52, 14, 55, 23, 27, 28, 26, 28, 8, 11, 12, 18, 9, 15, 30, 10, 17, 31, 13, 14, 32, 16, 23, 14, 33, 34, 19, 21, 22, 35, 16, 36, 37, 38, 39, 20, 40, 41, 42, 43, 44, 20, 25, 45, 46, 24, 47, 48, 49, 50, 51, 27, 26, 53, 54, 26, 56, 57, 58, 29, 59, 60, 61 }, order { single, single, single, single, double, single, single, double, double, 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, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 11, bottom 12, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 9, bottom 15, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 17, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 14, bottom 13, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 7, bottom 16, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 10, top 19, bottom 21, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 12, bottom 10, below 35, parity counterclockwise, 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, 57, 58, 59, 60, 61 }, conformers { { x { { 19422, 10, -4 }, { -8261, 10, -4 }, { 41961, 10, -4 }, { 5692, 10, -3 }, { -71563, 10, -4 }, { 60169, 10, -4 }, { 12164, 10, -4 }, { 394, 10, -4 }, { -13415, 10, -4 }, { -17675, 10, -4 }, { 2117, 10, -3 }, { 6948, 10, -4 }, { -30704, 10, -4 }, { -5537, 10, -4 }, { 1421, 10, -4 }, { 16437, 10, -4 }, { -24348, 10, -4 }, { 19678, 10, -4 }, { -41896, 10, -4 }, { -38105, 10, -4 }, { -3552, 10, -3 }, { -28354, 10, -4 }, { 35996, 10, -4 }, { -49282, 10, -4 }, { -54887, 10, -4 }, { -59512, 10, -4 }, { 43066, 10, -4 }, { 64442, 10, -4 }, { 78872, 10, -4 }, { 2587, 10, -4 }, { -12214, 10, -4 }, { -20823, 10, -4 }, { 14892, 10, -4 }, { 4509, 10, -4 }, { -3686, 10, -4 }, { -3144, 10, -4 }, { -3164, 10, -4 }, { 20663, 10, -4 }, { 18666, 10, -4 }, { -22209, 10, -4 }, { -24427, 10, -4 }, { 23869, 10, -4 }, { 12933, 10, -4 }, { 27856, 10, -4 }, { -38263, 10, -4 }, { -4551, 10, -3 }, { -28474, 10, -4 }, { -35849, 10, -4 }, { -21011, 10, -4 }, { -37555, 10, -4 }, { -24889, 10, -4 }, { 23373, 10, -4 }, { -4898, 10, -3 }, { -52596, 10, -4 }, { -709, 10, -4 }, { -62522, 10, -4 }, { 38849, 10, -4 }, { 41721, 10, -4 }, { 79998, 10, -4 }, { 84731, 10, -4 }, { 82577, 10, -4 } }, y { { -448, 10, -3 }, { -23836, 10, -4 }, { 18778, 10, -4 }, { -3268, 10, -4 }, { -1358, 10, -3 }, { -26061, 10, -4 }, { 7941, 10, -4 }, { 17504, 10, -4 }, { 13539, 10, -4 }, { -141, 10, -3 }, { 7391, 10, -4 }, { -5831, 10, -4 }, { -3782, 10, -4 }, { -10483, 10, -4 }, { 19094, 10, -4 }, { 19059, 10, -4 }, { 23616, 10, -4 }, { 14328, 10, -4 }, { 5406, 10, -4 }, { 18834, 10, -4 }, { -18519, 10, -4 }, { -1037, 10, -4 }, { 8025, 10, -4 }, { -21175, 10, -4 }, { 1955, 10, -4 }, { -11181, 10, -4 }, { -523, 10, -3 }, { -14596, 10, -4 }, { -11, 10, -1 }, { 27493, 10, -4 }, { 1478, 10, -3 }, { -4415, 10, -4 }, { -13357, 10, -4 }, { -5666, 10, -4 }, { -10836, 10, -4 }, { 10719, 10, -4 }, { 28366, 10, -4 }, { 28639, 10, -4 }, { 17814, 10, -4 }, { 33239, 10, -4 }, { 2568, 10, -3 }, { 2411, 10, -3 }, { 15877, 10, -4 }, { 7922, 10, -4 }, { 18087, 10, -4 }, { 26422, 10, -4 }, { -25383, 10, -4 }, { -21226, 10, -4 }, { -7965, 10, -4 }, { -218, 10, -3 }, { 9098, 10, -4 }, { -3161, 10, -4 }, { -2092, 10, -3 }, { -31171, 10, -4 }, { -29364, 10, -4 }, { 8673, 10, -4 }, { -10207, 10, -4 }, { -11401, 10, -4 }, { -4696, 10, -4 }, { -20122, 10, -4 }, { -5845, 10, -4 } }, z { { 14097, 10, -4 }, { -7723, 10, -4 }, { 3876, 10, -4 }, { 404, 10, -4 }, { 25, 10, -2 }, { -1522, 10, -4 }, { -6469, 10, -4 }, { -2529, 10, -4 }, { -8214, 10, -4 }, { -6626, 10, -4 }, { 6408, 10, -4 }, { -11031, 10, -4 }, { 2083, 10, -4 }, { -3461, 10, -4 }, { 12644, 10, -4 }, { 15051, 10, -4 }, { -4392, 10, -4 }, { -18393, 10, -4 }, { -2996, 10, -4 }, { -8772, 10, -4 }, { 643, 10, -4 }, { 17105, 10, -4 }, { 4162, 10, -4 }, { 6656, 10, -4 }, { -3053, 10, -4 }, { 1946, 10, -4 }, { 229, 10, -3 }, { -1411, 10, -4 }, { -3273, 10, -4 }, { -6623, 10, -4 }, { -1911, 10, -3 }, { -16777, 10, -4 }, { -10202, 10, -4 }, { -21752, 10, -4 }, { 7294, 10, -4 }, { 1796, 10, -3 }, { 16206, 10, -4 }, { 1179, 10, -3 }, { 25701, 10, -4 }, { -9222, 10, -4 }, { 6346, 10, -4 }, { -15786, 10, -4 }, { -26896, 10, -4 }, { -21864, 10, -4 }, { -19724, 10, -4 }, { -5952, 10, -4 }, { 5471, 10, -4 }, { -10002, 10, -4 }, { 2134, 10, -3 }, { 22949, 10, -4 }, { 19102, 10, -4 }, { 22886, 10, -4 }, { 17594, 10, -4 }, { 3623, 10, -4 }, { -5084, 10, -4 }, { -6845, 10, -4 }, { -65, 10, -2 }, { 11225, 10, -4 }, { -12129, 10, -4 }, { -4716, 10, -4 }, { 5622, 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 "0281A95300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 984752, 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 { 56011, 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 18267854146884728960", "10076449 9 18272938224189560136", "10319926 262 18339629062658537104", "10366900 7 15140676981781277669", "11456790 92 18060150851421194995", "11524674 6 17275102838295699295", "11578080 2 13685187361969148418", "117089 54 17897740991949732219", "12011746 2 18334006190564510943", "12035758 1 17561077008413517030", "12166972 35 18411139159988109329", "12236239 1 17749107802814193845", "12633257 1 16773797047134457333", "13009979 54 18260275152540645069", "13140716 1 18053100915854600719", "13288520 33 18335138678808975317", "13402501 40 18413108363922989703", "13540713 4 15696054487422639660", "13540713 5 14853265647672412476", "13673619 4 18410575093474988448", "13685833 64 18412826885078339298", "13690498 29 18260263032026351964", "13782708 43 18342735234451678975", "14251764 18 17704071815710256032", "14294032 229 17024012767784437509", "14341114 176 18409448124173887225", "14856354 85 16805329881094318122", "14955137 171 18411701018956416972", "15183329 4 16732702736307570506", "15510800 12 17773603716024297398", "17349148 13 16917068901386757185", "17492 89 17976260463316308203", "17980427 23 11383818377422699848", "1813 80 17530958095189518764", "18335252 98 18411419523527840554", "18681886 176 18040995163525228380", "20567600 75 18410854326710515638", "21033648 29 18129361813627856473", "21267235 1 18187087273871432683", "21304304 249 18336829788281421279", "21623969 137 17917993846109346182", "21682296 61 18272093747140104846", "23522609 53 18122658077990188284", "23559900 14 18261669380803501109", "23569917 315 18341899657999300199", "2838139 119 8646479701217129210", "3004659 81 17967248719384151120", "335352 9 18334289847933455573", "3383291 50 18343860013736664730", "34797466 226 17385725845959527444", "350125 39 18411138030358540863", "437815 12 18272370871198425930", "465052 167 18201721756378140892", "5104073 3 18342729703019261416", "5265222 85 18411423951496815262", "5718773 13 18341046441143817439", "59755656 215 18334292050550525615" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56159, 10, -2 }, { 1571, 10, -2 }, { 253, 10, -2 }, { 124, 10, -2 }, { 1367, 10, -2 }, { 14, 10, -2 }, { -15, 10, -2 }, { 1097, 10, -2 }, { -12, 10, -2 }, { -12, 10, -2 }, { 6, 10, -2 }, { 8, 10, -2 }, { -42, 10, -2 }, { 106, 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 { 1199214, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3088, 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, 26, 37, 66, 62, 39, 19, 69, 41, 67, 27, 40, 36, 18, 48, 14, 38, 52, 3, 45, 24, 10, 2, 42, 11, 61, 68, 7, 32, 64, 16, 51, 55, 5, 30, 15, 13, 21, 33, 54, 25, 20, 59, 28, 17, 22, 60, 34, 63, 70, 35, 12, 23, 47, 65, 44, 58, 31, 9, 46, 29, 6, 57, 4, 53, 56, 8, 50, 43, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.68", "11 0.34", "13 0.14", "14 0.28", "19 -0.28", "2 -0.68", "20 0.14", "23 0.45", "24 0.06", "25 -0.14", "26 0.49", "27 0.34", "28 0.66", "29 0.06", "3 -0.57", "4 -0.43", "5 -0.57", "52 0.4", "55 0.4", "56 0.15", "6 -0.57" } }, { 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 { 58, 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "5 7 8 11 15 16 rings", "6 13 19 21 24 25 26 rings", "6 7 8 9 10 12 14 rings", "6 9 10 13 17 19 20 rings" } } }, count { heavy-atom 29, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }