PC-Compounds ::= { { id { id cid 53347952 }, 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 { s, o, o, 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, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 18, 19, 20, 20, 20, 21, 23, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 21, 22, 15, 23, 27, 29, 10, 12, 15, 19, 22, 22, 23, 43, 24, 27, 10, 11, 30, 31, 32, 33, 12, 13, 14, 16, 34, 17, 35, 18, 17, 19, 36, 20, 37, 38, 21, 39, 40, 41, 42, 24, 25, 26, 44, 28, 45, 28, 46, 47, 48, 49 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 16911, 10, -4 }, { -60493, 10, -4 }, { 2679, 10, -3 }, { 78387, 10, -4 }, { -58078, 10, -4 }, { 638, 10, -3 }, { 30442, 10, -4 }, { 56901, 10, -4 }, { -52267, 10, -4 }, { -63768, 10, -4 }, { -40504, 10, -4 }, { -4418, 10, -3 }, { -27319, 10, -4 }, { -34661, 10, -4 }, { -6521, 10, -3 }, { -1769, 10, -3 }, { -2134, 10, -3 }, { -80048, 10, -4 }, { -3941, 10, -4 }, { -86616, 10, -4 }, { -199, 10, -4 }, { 17821, 10, -4 }, { 34339, 10, -4 }, { 48966, 10, -4 }, { 5371, 10, -3 }, { 67483, 10, -4 }, { 7023, 10, -3 }, { 75971, 10, -4 }, { 71985, 10, -4 }, { -53821, 10, -4 }, { -51129, 10, -4 }, { -71308, 10, -4 }, { -68716, 10, -4 }, { -24869, 10, -4 }, { -37126, 10, -4 }, { -13906, 10, -4 }, { -84415, 10, -4 }, { -81709, 10, -4 }, { -85318, 10, -4 }, { -97369, 10, -4 }, { -82526, 10, -4 }, { -6266, 10, -4 }, { 37897, 10, -4 }, { 47116, 10, -4 }, { 71595, 10, -4 }, { 86734, 10, -4 }, { 79764, 10, -4 }, { 66029, 10, -4 }, { 658, 10, -2 } }, y { { 2729, 10, -3 }, { -22969, 10, -4 }, { -17942, 10, -4 }, { 8569, 10, -4 }, { -1059, 10, -4 }, { 3965, 10, -4 }, { 5076, 10, -4 }, { -141, 10, -4 }, { 21376, 10, -4 }, { 11422, 10, -4 }, { 13551, 10, -4 }, { 732, 10, -4 }, { 1781, 10, -3 }, { -813, 10, -3 }, { -12564, 10, -4 }, { 8964, 10, -4 }, { -3913, 10, -4 }, { -1174, 10, -3 }, { 13053, 10, -4 }, { -24891, 10, -4 }, { 2617, 10, -3 }, { 10348, 10, -4 }, { -8398, 10, -4 }, { -10985, 10, -4 }, { -23855, 10, -4 }, { -25719, 10, -4 }, { -234, 10, -3 }, { -14808, 10, -4 }, { 21128, 10, -4 }, { 30376, 10, -4 }, { 2415, 10, -3 }, { 15283, 10, -4 }, { 9218, 10, -4 }, { 27798, 10, -4 }, { -18142, 10, -4 }, { -1087, 10, -3 }, { -3765, 10, -4 }, { -9461, 10, -4 }, { -27441, 10, -4 }, { -24358, 10, -4 }, { -331, 10, -2 }, { 35006, 10, -4 }, { 11916, 10, -4 }, { -32387, 10, -4 }, { -35654, 10, -4 }, { -16093, 10, -4 }, { 28753, 10, -4 }, { 21134, 10, -4 }, { 2375, 10, -3 } }, z { { 4454, 10, -4 }, { 6158, 10, -4 }, { -2377, 10, -4 }, { 1075, 10, -4 }, { -1508, 10, -4 }, { 81, 10, -3 }, { 1172, 10, -4 }, { 73, 10, -4 }, { -8887, 10, -4 }, { -7017, 10, -4 }, { -4042, 10, -4 }, { 99, 10, -4 }, { -3465, 10, -4 }, { 4927, 10, -4 }, { 157, 10, -3 }, { 1381, 10, -4 }, { 5543, 10, -4 }, { -1141, 10, -4 }, { 211, 10, -3 }, { 2245, 10, -4 }, { 4143, 10, -4 }, { 1877, 10, -4 }, { -857, 10, -4 }, { -1419, 10, -4 }, { -337, 10, -3 }, { -3816, 10, -4 }, { -418, 10, -4 }, { -232, 10, -3 }, { 2998, 10, -4 }, { -2859, 10, -4 }, { -19412, 10, -4 }, { -68, 10, -4 }, { -16539, 10, -4 }, { -6944, 10, -4 }, { 8238, 10, -4 }, { 9382, 10, -4 }, { 4954, 10, -4 }, { -11716, 10, -4 }, { 1282, 10, -3 }, { 254, 10, -4 }, { -3748, 10, -4 }, { 5568, 10, -4 }, { 2237, 10, -4 }, { -4538, 10, -4 }, { -5326, 10, -4 }, { -2644, 10, -4 }, { 4016, 10, -4 }, { 1219, 10, -3 }, { -5652, 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 "032E067000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 816052, 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 { 50879, 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 { "10391435 84 18261670488435487499", "10835480 77 18337386055091734532", "11315181 36 18343022173275818521", "11409948 8 18270391824121702248", "117089 54 17973169710561689419", "11719270 70 18341890754520727174", "12082328 90 18411416194543356917", "12516196 113 18343300345237893176", "12522641 24 17417528146325691280", "13685833 64 18413389834472435584", "13690498 29 18261386737795672109", "13692114 37 18113331991464323138", "14178184 131 18059008501621576335", "15183329 4 16298107566657066854", "15419008 91 18263623148193857892", "15510800 12 18115033012670462283", "15927050 60 17697590345384686396", "16067689 302 18343866640917967196", "18335252 98 18413108373150753538", "18603816 31 17489017271952358831", "18608769 82 18410011061453624011", "19841028 212 18190459368660510218", "2026 5 18412825759834695199", "20721686 124 12035717709594296032", "21033650 10 16877937193104143173", "21049683 271 18412545448757211400", "21130935 74 18270683065342561290", "21150785 3 16805039632000172167", "21267235 1 18409450302233781881", "21315763 28 18409166572415032484", "21682296 61 18411141351359952947", "22149856 69 18060145293448358600", "23424782 7 18409166623590773104", "23522609 53 18123505810678186465", "23559900 14 18411411834608765089", "24771750 20 18119255210473475964", "3004659 81 18186519882642492768", "335352 9 18337103476883279557", "3383291 50 18408885153031135723", "4066623 53 15502374543568714876", "4073 2 18113904879396254730", "439807 62 18408045126094058687", "4461854 278 17775290494877069903", "44880568 143 18040715818805305412", "465052 167 18202002122741729388", "5104073 3 11023837193069542837", "54039377 194 18342459262040192135", "5718773 13 18411981382190771231", "58083652 198 16343408567056400761", "59682541 35 18201709657945891930", "636775 8 18341902857453601214", "9962374 69 18270673307414183071", "999808 66 18408047312501574171" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56312, 10, -2 }, { 2695, 10, -2 }, { 308, 10, -2 }, { 73, 10, -2 }, { 293, 10, -2 }, { 1, 10, -2 }, { 2, 10, -2 }, { 1619, 10, -2 }, { 164, 10, -2 }, { 33, 10, -2 }, { -5, 10, -2 }, { -36, 10, -2 }, { -8, 10, -2 }, { 201, 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 { 121629, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3131, 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, 48, 24, 7, 36, 57, 51, 15, 42, 49, 4, 47, 21, 14, 44, 45, 35, 52, 43, 18, 22, 41, 56, 13, 54, 8, 26, 12, 33, 11, 9, 55, 25, 20, 10, 17, 30, 28, 29, 32, 34, 38, 31, 50, 37, 16, 39, 23, 46, 53, 40, 27, 2, 19, 6, 5, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.08", "10 0.3", "11 -0.14", "12 0.12", "13 -0.15", "14 -0.15", "15 0.57", "16 0.05", "17 -0.15", "18 0.06", "19 0.17", "2 -0.57", "21 -0.11", "22 0.44", "23 0.54", "24 0.4", "25 -0.15", "26 -0.15", "27 0.39", "28 -0.15", "29 0.28", "3 -0.57", "34 0.15", "35 0.15", "36 0.15", "4 -0.36", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "5 -0.48", "6 -0.57", "7 -0.49", "8 -0.62", "9 0.14" } }, { 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 { 76, 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 { "10", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "1 8 acceptor", "5 1 6 19 21 22 rings", "5 5 9 10 11 12 rings", "6 11 12 13 14 16 17 rings", "6 8 24 25 26 27 28 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 } } }