PC-Compounds ::= { { id { id cid 1458885 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 19, 20, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 20, 21, 14, 22, 26, 29, 9, 11, 14, 18, 21, 21, 22, 43, 9, 10, 30, 31, 32, 33, 11, 12, 13, 15, 34, 16, 35, 17, 16, 18, 36, 19, 37, 38, 20, 39, 40, 41, 42, 23, 24, 25, 26, 44, 27, 45, 28, 28, 46, 47, 48, 49, 50 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, 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, double, single, single, single, double, single, double, single, single, 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, 50 }, conformers { { x { { 12826, 10, -4 }, { -58122, 10, -4 }, { 27548, 10, -4 }, { 74619, 10, -4 }, { -57996, 10, -4 }, { 5267, 10, -4 }, { 28999, 10, -4 }, { -54582, 10, -4 }, { -64889, 10, -4 }, { -42177, 10, -4 }, { -44479, 10, -4 }, { -29618, 10, -4 }, { -34182, 10, -4 }, { -63842, 10, -4 }, { -19212, 10, -4 }, { -21484, 10, -4 }, { -78556, 10, -4 }, { -6078, 10, -4 }, { -83658, 10, -4 }, { -4008, 10, -4 }, { 15826, 10, -4 }, { 3402, 10, -3 }, { 48847, 10, -4 }, { 54689, 10, -4 }, { 56263, 10, -4 }, { 68597, 10, -4 }, { 70169, 10, -4 }, { 76337, 10, -4 }, { 88874, 10, -4 }, { -53368, 10, -4 }, { -57426, 10, -4 }, { -6913, 10, -3 }, { -73124, 10, -4 }, { -28227, 10, -4 }, { -35579, 10, -4 }, { -13439, 10, -4 }, { -80059, 10, -4 }, { -84066, 10, -4 }, { -78398, 10, -4 }, { -82486, 10, -4 }, { -94313, 10, -4 }, { -11126, 10, -4 }, { 35413, 10, -4 }, { 48771, 10, -4 }, { 51886, 10, -4 }, { 76188, 10, -4 }, { 87174, 10, -4 }, { 93319, 10, -4 }, { 92598, 10, -4 }, { 91959, 10, -4 } }, y { { 33325, 10, -4 }, { -25359, 10, -4 }, { -1082, 10, -3 }, { -24643, 10, -4 }, { -4449, 10, -4 }, { 8621, 10, -4 }, { 12694, 10, -4 }, { 17442, 10, -4 }, { 6458, 10, -4 }, { 11762, 10, -4 }, { -796, 10, -4 }, { 17632, 10, -4 }, { -7766, 10, -4 }, { -16262, 10, -4 }, { 1069, 10, -3 }, { -1918, 10, -4 }, { -17591, 10, -4 }, { 16481, 10, -4 }, { -3092, 10, -3 }, { 30099, 10, -4 }, { 16434, 10, -4 }, { -417, 10, -4 }, { -1557, 10, -4 }, { -12694, 10, -4 }, { 8563, 10, -4 }, { -13759, 10, -4 }, { 7497, 10, -4 }, { -3663, 10, -4 }, { -25082, 10, -4 }, { 1904, 10, -3 }, { 26848, 10, -4 }, { 2497, 10, -4 }, { 10194, 10, -4 }, { 27337, 10, -4 }, { -17516, 10, -4 }, { -7389, 10, -4 }, { -16864, 10, -4 }, { -9511, 10, -4 }, { -39251, 10, -4 }, { -31955, 10, -4 }, { -31951, 10, -4 }, { 38236, 10, -4 }, { 20561, 10, -4 }, { -2059, 10, -3 }, { 17211, 10, -4 }, { 15315, 10, -4 }, { -3859, 10, -4 }, { -16883, 10, -4 }, { -25437, 10, -4 }, { -3441, 10, -3 } }, z { { 2174, 10, -4 }, { 8449, 10, -4 }, { 1385, 10, -4 }, { -9179, 10, -4 }, { -1914, 10, -4 }, { 1274, 10, -4 }, { 2065, 10, -4 }, { -11945, 10, -4 }, { -9125, 10, -4 }, { -5871, 10, -4 }, { -216, 10, -4 }, { -5526, 10, -4 }, { 5931, 10, -4 }, { 2442, 10, -4 }, { 637, 10, -4 }, { 6322, 10, -4 }, { -707, 10, -4 }, { 1168, 10, -4 }, { 418, 10, -3 }, { 1594, 10, -4 }, { 179, 10, -3 }, { 1853, 10, -4 }, { 1931, 10, -4 }, { -3725, 10, -4 }, { 7652, 10, -4 }, { -3654, 10, -4 }, { 7723, 10, -4 }, { 2069, 10, -4 }, { -8775, 10, -4 }, { -22704, 10, -4 }, { -7129, 10, -4 }, { -18417, 10, -4 }, { -2938, 10, -4 }, { -10191, 10, -4 }, { 10436, 10, -4 }, { 11197, 10, -4 }, { -11524, 10, -4 }, { 4209, 10, -4 }, { -609, 10, -4 }, { 15023, 10, -4 }, { 1879, 10, -4 }, { 1736, 10, -4 }, { 199, 10, -3 }, { -8269, 10, -4 }, { 12521, 10, -4 }, { 12265, 10, -4 }, { 2484, 10, -4 }, { -14518, 10, -4 }, { 1519, 10, -4 }, { -13612, 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 "001642C500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 900524, 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 { 45758, 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 { "10411042 1 18411702092740900305", "11273773 46 18410291394348374503", "11409948 8 18269546308412600800", "11411753 3 18265315348756392289", "11578080 2 16372667576931658463", "11963148 33 18337383860300545318", "12120059 9 18266716065975601234", "12516196 113 18342172267709025392", "13248334 5 18051413164869012496", "13668630 136 18409164411292154048", "13673619 4 18187081784824600941", "13685833 64 18412825802182214856", "13690498 29 18186794786656773109", "13811026 1 18411414020625013102", "14178184 131 18130784624708683591", "14931854 50 17822005389328479618", "150020 25 18409444757299257524", "15183329 4 16008748000627144556", "15419008 91 18263620966392779900", "15510794 2 18411134728293607178", "15510800 12 18131080294604463846", "16067689 68 18269855224173034891", "18335252 98 18342457063375502600", "18643901 69 18113901563897597919", "2026 5 18412825785520018511", "20691028 202 9006758883719272594", "21033650 10 16588292862237029021", "21130935 74 18343865528225999720", "21267235 1 18411420617805776953", "21585483 132 17608364646221238194", "21623969 137 17989489606631869318", "21682296 61 18410014377642643121", "22149856 69 18202290178151929624", "23522609 53 18120971462299012333", "23559900 14 18338226158952600345", "23569943 247 17904765475935150890", "23576562 1 15864934156041884510", "24771750 20 17974574899201445932", "25269216 80 13984956181411318825", "255183 451 18261111928091863909", "2747138 104 18343017788013950296", "2851757 41 18337116765211925947", "3004659 81 18040714762480343200", "335352 9 18334849495231489253", "3383291 50 18335700585244184531", "3411729 13 10663830675954931108", "3627633 1 18339080376334840112", "437815 12 18410290315652843153", "4461854 278 17774727557571089174", "44880568 143 18041276582815642764", "465052 167 18272934946454761108", "504843 32 13046242579815781408", "5104073 3 11599741601105672013", "54039377 194 18411423920582880383", "5718773 13 18411138051801657159", "58083652 198 16056583357499818952", "5937810 71 11819259041978446431", "59682541 35 18272640282598725480", "6138700 20 18409166597831473363", "636775 8 18340776953557603486", "9962374 69 18198051685301477567", "999808 66 18411419527406225839" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5681, 10, -1 }, { 2769, 10, -2 }, { 334, 10, -2 }, { 88, 10, -2 }, { 1376, 10, -2 }, { 0, 10, 0 }, { 8, 10, -2 }, { 2732, 10, -2 }, { 289, 10, -2 }, { -154, 10, -2 }, { 8, 10, -2 }, { -3, 10, -2 }, { 5, 10, -2 }, { 336, 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 { 1230656, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3147, 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, 16, 13, 24, 36, 10, 22, 45, 26, 50, 21, 15, 7, 17, 8, 38, 32, 30, 6, 33, 28, 37, 25, 39, 19, 27, 9, 34, 48, 42, 46, 35, 47, 14, 2, 4, 20, 44, 31, 18, 41, 23, 11, 49, 5, 29, 43, 3, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.08", "10 -0.14", "11 0.12", "12 -0.15", "13 -0.15", "14 0.57", "15 0.05", "16 -0.15", "17 0.06", "18 0.17", "2 -0.57", "20 -0.11", "21 0.44", "22 0.54", "23 0.09", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "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", "47 0.15", "5 -0.48", "6 -0.57", "7 -0.49", "8 0.14", "9 0.3" } }, { 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 { "9", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "5 1 6 18 20 21 rings", "5 5 8 9 10 11 rings", "6 10 11 12 13 15 16 rings", "6 23 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 } } }