PC-Compounds ::= { { id { id cid 16330874 }, 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 { cl, s, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 3, 4, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 24 }, aid2 { 23, 12, 13, 5, 6, 8, 21, 15, 9, 15, 30, 38, 39, 10, 11, 25, 12, 26, 27, 13, 14, 28, 29, 16, 18, 31, 17, 19, 32, 20, 22, 19, 33, 34, 21, 35, 23, 24, 36, 24, 37 }, order { single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 11, below 25, parity any, 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 }, conformers { { x { { 48149, 10, -4 }, { -44727, 10, -4 }, { 51945, 10, -4 }, { 1468, 10, -4 }, { 56704, 10, -4 }, { 59487, 10, -4 }, { -11407, 10, -4 }, { 49945, 10, -4 }, { -23781, 10, -4 }, { -25403, 10, -4 }, { -35445, 10, -4 }, { -28458, 10, -4 }, { -44822, 10, -4 }, { -36762, 10, -4 }, { 66, 10, -3 }, { -55275, 10, -4 }, { 12404, 10, -4 }, { -47143, 10, -4 }, { -56413, 10, -4 }, { 25107, 10, -4 }, { 36249, 10, -4 }, { 10844, 10, -4 }, { 34688, 10, -4 }, { 21985, 10, -4 }, { -23105, 10, -4 }, { -33372, 10, -4 }, { -16219, 10, -4 }, { -20839, 10, -4 }, { -28503, 10, -4 }, { -11665, 10, -4 }, { -29586, 10, -4 }, { -62705, 10, -4 }, { -47969, 10, -4 }, { -64539, 10, -4 }, { 26084, 10, -4 }, { 1195, 10, -4 }, { 20605, 10, -4 }, { 51365, 10, -4 }, { 5336, 10, -3 } }, y { { 23488, 10, -4 }, { -13854, 10, -4 }, { -5494, 10, -4 }, { -1463, 10, -3 }, { -8085, 10, -4 }, { 3247, 10, -4 }, { -3392, 10, -4 }, { -2069, 10, -3 }, { -9921, 10, -4 }, { -23238, 10, -4 }, { -422, 10, -4 }, { -21453, 10, -4 }, { -1243, 10, -4 }, { 9922, 10, -4 }, { -632, 10, -3 }, { 8141, 10, -4 }, { 894, 10, -4 }, { 19188, 10, -4 }, { 18291, 10, -4 }, { -4753, 10, -4 }, { 2095, 10, -4 }, { 13393, 10, -4 }, { 14593, 10, -4 }, { 20242, 10, -4 }, { -12479, 10, -4 }, { -29147, 10, -4 }, { -29163, 10, -4 }, { -15313, 10, -4 }, { -31196, 10, -4 }, { 2738, 10, -4 }, { 10797, 10, -4 }, { 7672, 10, -4 }, { 27072, 10, -4 }, { 25465, 10, -4 }, { -14507, 10, -4 }, { 18314, 10, -4 }, { 30005, 10, -4 }, { -29131, 10, -4 }, { -2153, 10, -3 } }, z { { -12745, 10, -4 }, { -19036, 10, -4 }, { 113, 10, -3 }, { 17284, 10, -4 }, { -12426, 10, -4 }, { 10051, 10, -4 }, { 1938, 10, -4 }, { 8924, 10, -4 }, { 5649, 10, -4 }, { -1739, 10, -4 }, { 4096, 10, -4 }, { -16521, 10, -4 }, { -6347, 10, -4 }, { 13583, 10, -4 }, { 822, 10, -3 }, { -6985, 10, -4 }, { 3115, 10, -4 }, { 12807, 10, -4 }, { 251, 10, -3 }, { 4264, 10, -4 }, { -584, 10, -4 }, { -2879, 10, -4 }, { -658, 10, -3 }, { -7728, 10, -4 }, { 16315, 10, -4 }, { 2979, 10, -4 }, { -743, 10, -4 }, { -21436, 10, -4 }, { -2151, 10, -3 }, { -6145, 10, -4 }, { 21717, 10, -4 }, { -14927, 10, -4 }, { 20228, 10, -4 }, { 1849, 10, -4 }, { 8924, 10, -4 }, { -3679, 10, -4 }, { -12307, 10, -4 }, { 3244, 10, -4 }, { 18576, 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 "00F9307A00000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 467715, 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 { 40627, 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 { "10595046 47 18267020737827902718", "10906281 52 17968668228542059984", "11089746 13 18342171176628868920", "11405975 8 18335986453702646666", "11796584 16 17703790319190741670", "12236239 1 18411697682093498995", "12616971 3 18186238446357300592", "13073987 5 18188777282982522138", "13177829 73 18412262809426820145", "13583140 156 16702295784742854290", "13782708 43 16226052197222425211", "14341114 176 11891330941459893919", "14347332 77 18058161903321499543", "14848160 23 15698281101225646414", "15064981 113 17774724143398986981", "15081414 286 17313671550641385484", "15183329 4 18409167701316218014", "15420108 30 17403183595312155224", "15788980 27 18202004347587542422", "17818456 19 18200601297973589232", "18186145 218 17458620168129726354", "19489759 90 17275385387224580121", "20511986 3 18271511066370227930", "20612939 158 18186802504322646132", "21033648 144 17968372463196189158", "21033648 29 16008738134902591245", "21033650 10 16486154815362272393", "21315759 148 13190343443858731896", "23198884 109 18060135427866332933", "23402539 116 18202842141220154985", "23402655 69 18336831982450195884", "23559900 14 17274808186585625371", "24771293 8 18338230588034423656", "268830 7 17968373545897413752", "2838139 119 18260546685216619957", "3004659 81 18343866598221560294", "3459 83 18339077086436467622", "34797466 226 16558753472464070352", "3610482 184 18267883811785985989", "4169191 19 17824823584593670900", "474 4 18187364329115825419", "497634 4 17968657250242038151", "5104073 3 17895759620466648648", "5283173 99 17346876732647746417", "543358 83 18261396672049687608", "559249 180 18201435857179407735", "57724786 102 17385734633293985612", "59755656 520 17894914031969624859", "6328613 192 18334585672095637284", "633830 44 18040997379606858594", "90127 26 15864063316730215476", "9981440 41 17329140785369061968" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47591, 10, -2 }, { 1526, 10, -2 }, { 244, 10, -2 }, { 149, 10, -2 }, { 641, 10, -2 }, { 3, 10, -2 }, { -2, 10, -1 }, { 296, 10, -2 }, { -191, 10, -2 }, { -73, 10, -2 }, { -43, 10, -2 }, { -58, 10, -2 }, { -24, 10, -2 }, { -281, 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 { 989605, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2714, 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 { 8, 41, 57, 10, 74, 22, 66, 28, 29, 69, 62, 54, 24, 49, 30, 55, 63, 46, 3, 21, 52, 56, 37, 68, 61, 76, 38, 32, 45, 15, 2, 65, 16, 44, 60, 75, 31, 71, 48, 40, 47, 73, 59, 53, 64, 33, 36, 5, 67, 58, 11, 42, 13, 27, 50, 72, 43, 20, 51, 34, 25, 26, 12, 6, 17, 39, 14, 35, 4, 70, 9, 7, 1, 19, 23, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.18", "11 -0.14", "12 0.23", "13 0.1", "14 -0.15", "15 0.54", "16 -0.15", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.33", "20 -0.15", "21 -0.01", "22 -0.15", "23 0.18", "24 -0.15", "3 1.45", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.42", "39 0.42", "4 -0.57", "5 -0.65", "6 -0.65", "7 -0.73", "8 -0.98", "9 0.44" } }, { 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 { 48, 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 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "6 11 13 14 16 18 19 rings", "6 17 20 21 22 23 24 rings", "6 2 9 10 11 12 13 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }