PC-Compounds ::= { { id { id cid 846974 }, 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 }, element { s, o, o, o, n, 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, 1, 1, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 2, 3, 5, 12, 16, 22, 6, 7, 8, 23, 24, 9, 25, 26, 10, 27, 28, 11, 29, 30, 11, 31, 32, 33, 34, 13, 14, 15, 18, 17, 35, 16, 19, 17, 36, 20, 37, 21, 38, 21, 39, 40, 41, 42, 43 }, order { 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, double, single, double, single, single, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { -11549, 10, -4 }, { -14935, 10, -4 }, { -10183, 10, -4 }, { 37956, 10, -4 }, { -22451, 10, -4 }, { -23666, 10, -4 }, { -21513, 10, -4 }, { -38184, 10, -4 }, { -3434, 10, -3 }, { -42108, 10, -4 }, { -35899, 10, -4 }, { 3433, 10, -4 }, { 12065, 10, -4 }, { 6284, 10, -4 }, { 23891, 10, -4 }, { 26671, 10, -4 }, { 17915, 10, -4 }, { 9288, 10, -4 }, { 3259, 10, -3 }, { 18043, 10, -4 }, { 29672, 10, -4 }, { 37018, 10, -4 }, { -21145, 10, -4 }, { -16871, 10, -4 }, { -12943, 10, -4 }, { -20279, 10, -4 }, { -40128, 10, -4 }, { -44869, 10, -4 }, { -43153, 10, -4 }, { -33827, 10, -4 }, { -53042, 10, -4 }, { -39637, 10, -4 }, { -26175, 10, -4 }, { -42251, 10, -4 }, { -226, 10, -4 }, { 20126, 10, -4 }, { 481, 10, -4 }, { 41792, 10, -4 }, { 15731, 10, -4 }, { 36472, 10, -4 }, { 30166, 10, -4 }, { 46948, 10, -4 }, { 33663, 10, -4 } }, y { { 5202, 10, -4 }, { -3077, 10, -4 }, { 19548, 10, -4 }, { -18396, 10, -4 }, { 1825, 10, -4 }, { -12585, 10, -4 }, { 11098, 10, -4 }, { -15755, 10, -4 }, { 11211, 10, -4 }, { -13306, 10, -4 }, { -123, 10, -3 }, { -1043, 10, -4 }, { 6895, 10, -4 }, { -14426, 10, -4 }, { 1119, 10, -4 }, { -12394, 10, -4 }, { -20104, 10, -4 }, { 20408, 10, -4 }, { 9028, 10, -4 }, { 28116, 10, -4 }, { 22436, 10, -4 }, { -2457, 10, -3 }, { -18837, 10, -4 }, { -15231, 10, -4 }, { 854, 10, -3 }, { 21348, 10, -4 }, { -26332, 10, -4 }, { -10038, 10, -4 }, { 12659, 10, -4 }, { 19883, 10, -4 }, { -1244, 10, -3 }, { -2223, 10, -3 }, { -4049, 10, -4 }, { 1252, 10, -4 }, { -20722, 10, -4 }, { -3055, 10, -3 }, { 25921, 10, -4 }, { 4951, 10, -4 }, { 38522, 10, -4 }, { 28438, 10, -4 }, { -33096, 10, -4 }, { -28206, 10, -4 }, { -17435, 10, -4 } }, z { { 18112, 10, -4 }, { 29493, 10, -4 }, { 19477, 10, -4 }, { -3868, 10, -4 }, { 5268, 10, -4 }, { 1551, 10, -4 }, { -6349, 10, -4 }, { -1788, 10, -4 }, { -14635, 10, -4 }, { -16347, 10, -4 }, { -23335, 10, -4 }, { 11168, 10, -4 }, { 3516, 10, -4 }, { 1371, 10, -3 }, { -1691, 10, -4 }, { 941, 10, -4 }, { 8593, 10, -4 }, { 887, 10, -4 }, { -9372, 10, -4 }, { -6767, 10, -4 }, { -11888, 10, -4 }, { -16674, 10, -4 }, { 10167, 10, -4 }, { -6617, 10, -4 }, { -12655, 10, -4 }, { -2742, 10, -4 }, { 403, 10, -4 }, { 478, 10, -3 }, { -8279, 10, -4 }, { -21343, 10, -4 }, { -16784, 10, -4 }, { -22242, 10, -4 }, { -27564, 10, -4 }, { -31934, 10, -4 }, { 19694, 10, -4 }, { 10622, 10, -4 }, { 3576, 10, -4 }, { -13491, 10, -4 }, { -8868, 10, -4 }, { -17864, 10, -4 }, { -16286, 10, -4 }, { -19458, 10, -4 }, { -24266, 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 "000CEC7E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 708484, 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 { 30492, 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 { "10498660 4 16516227601317760111", "10756046 5 18409446985970539733", "11221954 11 16444476886439940061", "11582403 64 17248337620093520752", "11725454 13 17171221112936942368", "12202030 40 14476972172151917937", "12400797 292 18336256903408604911", "12553582 1 18046361729715088810", "12596599 1 18270409269640710390", "12714826 92 14547924782926858537", "12892183 10 10303811025340830047", "13009979 54 17703239403582455862", "13294875 104 16299208160500720032", "13583140 156 15408908208466508362", "13911987 19 17833563662072220524", "14251757 17 18260255348372063959", "15209294 21 7853274403425961630", "15342816 4 16630239333176789871", "16752209 62 17060348405349844457", "16945 1 18263365952481719840", "17349148 13 18412263965316095136", "18186145 218 17312816070227581637", "18981168 100 16226062109843218212", "20465049 17 17825939326728376021", "20671657 53 18337378349381990943", "20775530 9 17058381271088782310", "21634736 98 18410299081912754806", "21731516 1 16702020924142315169", "22112679 90 17703246047569620833", "22182313 1 17677350414479686168", "23114952 82 18261396714292452990", "23402539 116 18193288382193101030", "23566358 2 18336274538760938094", "23598288 3 17701286683879439491", "23598291 2 18271259226214211425", "238 59 18189615114990174652", "25 1 17241889778959600649", "2748010 2 18042147447706087128", "3323516 105 18187640366621682717", "4280585 95 18193832648917563198", "4371632 12 14685829100960388088", "46194498 28 18335411405053511695", "463206 1 17345733279542537399", "5262128 65 18410857637692424951", "5281201 14 18260260863268340607", "5845 1 10409494055788801201", "6049 1 17314255369423665808", "6438718 38 17547028324944158136", "6442390 28 16298392319179362073" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43401, 10, -2 }, { 727, 10, -2 }, { 279, 10, -2 }, { 218, 10, -2 }, { 315, 10, -2 }, { 44, 10, -2 }, { -62, 10, -2 }, { -235, 10, -2 }, { 536, 10, -2 }, { -25, 10, -1 }, { 63, 10, -2 }, { 142, 10, -2 }, { -2, 10, -1 }, { 7, 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 { 91346, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2432, 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 { 2, 13, 9, 1, 16, 18, 5, 12, 11, 14, 6, 3, 8, 10, 7, 17, 4, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 1.45", "12 -0.01", "14 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 0.28", "3 -0.65", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "5 -0.85", "6 0.36", "7 0.36" } }, { 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 { 44, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 12 13 14 15 16 17 rings", "6 13 15 18 19 20 21 rings", "7 5 6 7 8 9 10 11 rings" } } }, count { heavy-atom 22, 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 1 } } }