PC-Compounds ::= { { id { id cid 50899467 }, 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 }, element { f, f, f, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16, 17, 18, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 15, 15, 15, 22, 6, 10, 12, 11, 17, 18, 18, 22, 37, 21, 25, 13, 15, 13, 14, 16, 17, 31, 20, 21, 19, 32, 33, 19, 34, 23, 35, 36, 24, 25, 38, 26, 27, 39, 28, 40, 29, 41, 30, 42, 30, 43, 44 }, order { single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 122, 10, -2 }, { 28794, 10, -4 }, { 11389, 10, -4 }, { -40435, 10, -4 }, { 19512, 10, -4 }, { 27389, 10, -4 }, { -14988, 10, -4 }, { -354, 10, -2 }, { 61078, 10, -4 }, { 26382, 10, -4 }, { 39694, 10, -4 }, { 5795, 10, -4 }, { 39676, 10, -4 }, { 51241, 10, -4 }, { 19876, 10, -4 }, { -1075, 10, -4 }, { -1559, 10, -4 }, { -21322, 10, -4 }, { -14893, 10, -4 }, { 63363, 10, -4 }, { 50626, 10, -4 }, { -44007, 10, -4 }, { 74344, 10, -4 }, { -58157, 10, -4 }, { 72696, 10, -4 }, { -67727, 10, -4 }, { -62159, 10, -4 }, { -813, 10, -2 }, { -75731, 10, -4 }, { -85301, 10, -4 }, { 48048, 10, -4 }, { 4194, 10, -4 }, { 3149, 10, -4 }, { -1951, 10, -3 }, { 64519, 10, -4 }, { 41537, 10, -4 }, { -39328, 10, -4 }, { 83887, 10, -4 }, { 80951, 10, -4 }, { -64832, 10, -4 }, { -55107, 10, -4 }, { -88753, 10, -4 }, { -78857, 10, -4 }, { -95869, 10, -4 } }, y { { 3318, 10, -3 }, { 39583, 10, -4 }, { 30108, 10, -4 }, { -14955, 10, -4 }, { 4555, 10, -4 }, { -6262, 10, -4 }, { 8824, 10, -4 }, { -381, 10, -4 }, { -31554, 10, -4 }, { 16183, 10, -4 }, { -1206, 10, -4 }, { 317, 10, -3 }, { 1273, 10, -3 }, { -9765, 10, -4 }, { 29331, 10, -4 }, { -4876, 10, -4 }, { 9749, 10, -4 }, { 913, 10, -4 }, { -608, 10, -3 }, { -5018, 10, -4 }, { -22993, 10, -4 }, { -7938, 10, -4 }, { -13524, 10, -4 }, { -7059, 10, -4 }, { -26583, 10, -4 }, { -9133, 10, -4 }, { -4125, 10, -4 }, { -8273, 10, -4 }, { -3264, 10, -4 }, { -5339, 10, -4 }, { 1944, 10, -3 }, { -10234, 10, -4 }, { 15752, 10, -4 }, { -12473, 10, -4 }, { 5223, 10, -4 }, { -27401, 10, -4 }, { 5411, 10, -4 }, { -1005, 10, -3 }, { -33617, 10, -4 }, { -11378, 10, -4 }, { -2814, 10, -4 }, { -988, 10, -3 }, { -1068, 10, -4 }, { -4688, 10, -4 } }, z { { -7247, 10, -4 }, { 526, 10, -3 }, { 14207, 10, -4 }, { 13938, 10, -4 }, { -102, 10, -4 }, { -1353, 10, -4 }, { -11796, 10, -4 }, { -3751, 10, -4 }, { 2645, 10, -4 }, { 1819, 10, -4 }, { -166, 10, -4 }, { -816, 10, -4 }, { 1829, 10, -4 }, { -955, 10, -4 }, { 3454, 10, -4 }, { 8207, 10, -4 }, { -10544, 10, -4 }, { -2848, 10, -4 }, { 7239, 10, -4 }, { -5839, 10, -4 }, { 3123, 10, -4 }, { 4335, 10, -4 }, { -6486, 10, -4 }, { 1103, 10, -4 }, { -2159, 10, -4 }, { 11036, 10, -4 }, { -11933, 10, -4 }, { 7935, 10, -4 }, { -15035, 10, -4 }, { -5102, 10, -4 }, { 3153, 10, -4 }, { 16065, 10, -4 }, { -1826, 10, -3 }, { 14577, 10, -4 }, { -929, 10, -3 }, { 7117, 10, -4 }, { -1111, 10, -3 }, { -10276, 10, -4 }, { -2462, 10, -4 }, { 21269, 10, -4 }, { -20085, 10, -4 }, { 1567, 10, -3 }, { -25202, 10, -4 }, { -7522, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "0308AA0B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 990668, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40598, 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 18339924802113070336", "11297750 10 18337099095473779684", "11456790 92 17918005984019046331", "117089 54 18051980212965032622", "12166972 35 18131350816955679233", "12516196 113 18412262814407466138", "12539745 222 17273700863024456170", "12592606 108 18342455954746958767", "12645989 146 18412823608223767901", "13008946 282 17560228249814619960", "13150687 139 11746937547774252128", "13248334 5 18268147750833817344", "13533116 47 18412262877967072240", "13673619 4 18260829280425102812", "13685833 64 18410013221848372242", "13782708 43 18261106383515430791", "14068700 675 18059858337666448144", "14170010 4 18340766030996878936", "14400156 413 18336539521074782436", "15183329 4 18186800253870721915", "15198563 99 16805883974735356270", "15419008 47 17894906326545244541", "16090146 7 15792028722453004731", "19301679 30 17986679164997009630", "20105231 36 17022628576886076971", "20501277 279 18272364322755752704", "21049683 271 18334301976831746996", "21130935 74 18266463286356007387", "21150785 3 15140682475170939239", "21267235 1 18412548682935163150", "21315759 40 17561081432578049943", "21315763 28 18341894117722180275", "21344244 78 17203608173300325864", "21365058 113 17822016418810102388", "221357 26 18333730204571900292", "22224240 67 10375866372683535581", "23522609 53 18122377672934925756", "23559900 14 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{ 6, 10, -2 }, { 104, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1256473, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3016, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 3, 12, 6, 7, 9, 8, 5, 1, 4, 11, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "44", "1 -0.34", "10 -0.33", "11 0.23", "12 -0.02", "13 -0.15", "14 0.05", "15 1.2", "16 -0.15", "17 0.16", "18 0.43", "19 -0.15", "2 -0.34", "20 -0.15", "21 0.16", "22 0.54", "23 -0.15", "24 0.09", "25 0.16", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 0.59", "6 -0.71", "7 -0.62", "8 -0.55", "9 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 4 acceptor", "1 6 acceptor", "1 8 donor", "1 9 acceptor", "5 5 6 10 11 13 rings", "6 24 26 27 28 29 30 rings", "6 7 12 16 17 18 19 rings", "6 9 14 20 21 23 25 rings" } } }, count { heavy-atom 30, 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 } } }