PC-Compounds ::= { { id { id cid 5307918 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 11, 12, 12, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 14, 19, 5, 8, 13, 12, 13, 28, 10, 7, 8, 20, 21, 11, 22, 23, 9, 10, 24, 13, 25, 26, 27, 14, 15, 16, 17, 29, 18, 30, 18, 31, 32, 33, 34, 35 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { -28374, 10, -4 }, { 28699, 10, -4 }, { -589, 10, -4 }, { -9978, 10, -4 }, { 14999, 10, -4 }, { 49856, 10, -4 }, { 56451, 10, -4 }, { 35197, 10, -4 }, { 26091, 10, -4 }, { 14038, 10, -4 }, { 71612, 10, -4 }, { -23681, 10, -4 }, { 629, 10, -4 }, { -33109, 10, -4 }, { -27831, 10, -4 }, { -46686, 10, -4 }, { -41407, 10, -4 }, { -50834, 10, -4 }, { -35082, 10, -4 }, { 52993, 10, -4 }, { 53601, 10, -4 }, { 53653, 10, -4 }, { 52582, 10, -4 }, { 2814, 10, -3 }, { 7473, 10, -3 }, { 75832, 10, -4 }, { 75852, 10, -4 }, { -7523, 10, -4 }, { -21348, 10, -4 }, { -54265, 10, -4 }, { -44659, 10, -4 }, { -61407, 10, -4 }, { -4601, 10, -3 }, { -31385, 10, -4 }, { -3186, 10, -3 } }, y { { 24124, 10, -4 }, { 11176, 10, -4 }, { -21641, 10, -4 }, { -589, 10, -4 }, { 9061, 10, -4 }, { -177, 10, -4 }, { 2596, 10, -4 }, { -59, 10, -3 }, { -10574, 10, -4 }, { -3848, 10, -4 }, { 3417, 10, -4 }, { -3034, 10, -4 }, { -9706, 10, -4 }, { 7185, 10, -4 }, { -16097, 10, -4 }, { 4342, 10, -4 }, { -18942, 10, -4 }, { -8721, 10, -4 }, { 32018, 10, -4 }, { 7539, 10, -4 }, { -9716, 10, -4 }, { -5299, 10, -4 }, { 1201, 10, -3 }, { -21013, 10, -4 }, { 11487, 10, -4 }, { -5971, 10, -4 }, { 5375, 10, -4 }, { 9086, 10, -4 }, { -24669, 10, -4 }, { 12077, 10, -4 }, { -29112, 10, -4 }, { -10944, 10, -4 }, { 31848, 10, -4 }, { 27094, 10, -4 }, { 42466, 10, -4 } }, z { { 522, 10, -3 }, { 5996, 10, -4 }, { -1691, 10, -4 }, { 2156, 10, -4 }, { 5018, 10, -4 }, { 4784, 10, -4 }, { -8912, 10, -4 }, { 4085, 10, -4 }, { 1839, 10, -4 }, { 2576, 10, -4 }, { -8096, 10, -4 }, { 755, 10, -4 }, { 914, 10, -4 }, { 1874, 10, -4 }, { -1841, 10, -4 }, { 4, 10, -2 }, { -3321, 10, -4 }, { -2197, 10, -4 }, { -9559, 10, -4 }, { 11924, 10, -4 }, { 8697, 10, -4 }, { -15997, 10, -4 }, { -13007, 10, -4 }, { -19, 10, -4 }, { -1392, 10, -4 }, { -4372, 10, -4 }, { -17993, 10, -4 }, { 4155, 10, -4 }, { -278, 10, -3 }, { 135, 10, -3 }, { -5315, 10, -4 }, { -3313, 10, -4 }, { -9533, 10, -4 }, { -18598, 10, -4 }, { -9785, 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 "0050FE0E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 381157, 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 { 35521, 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 { "10366900 7 18261106413305869907", "10411042 1 18050287270053241163", "10638233 991 17822020843512412900", "10670039 82 18408605855539014124", "10730089 173 18411421704717378492", "10912923 1 17822004298981416130", "12107183 9 17613143084102723338", "12236239 1 17894910728706964722", "12390115 104 18200604575181491505", "12403259 415 18131343120527109496", "12596602 18 16877663469619787697", "12670543 26 18271816688154301718", "13288520 33 18273216430258574951", "13668630 136 15841559587060179102", "14251752 14 18411139096449472534", "14251764 75 17834400021254360425", "14573314 32 18273220768391666246", "15042514 8 18197497544326772847", "15183329 4 18412550882196003390", "15196674 1 18339077077687809914", "15788980 27 14549020970402544970", "17844677 252 18342744043994118440", "18927931 339 18341615957970079703", "200 152 17132115757813397139", "20281389 69 18334293163532267032", "20645477 56 18341614781132826457", "20645477 70 17131841906809942734", "21033650 10 18119838862020648284", "21236236 1 18410293584017090148", "21267235 1 18341054129177176235", "21279426 13 18199474260301352886", "221357 26 18201998845586801712", "2297311 6 18272375295310094107", "23198884 109 18187088364692918546", "23402539 116 18342730853985918191", "23557571 272 18273219681290413749", "23559900 14 18200586011799919481", "26918003 58 8070027765943247254", "3004659 81 18409735020333372366", "335352 9 18413105070532114085", "350125 39 18410856564198942785", "3545911 37 18343584044717382915", "4214541 1 18413105039654933689", "5104073 3 18339920407433223123", "542803 24 17821726152309155218", "54446538 1 18260551143192005340", "59755656 215 18202004313069795655", "6327066 14 17972029246299147493" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37316, 10, -2 }, { 143, 10, -1 }, { 237, 10, -2 }, { 82, 10, -2 }, { 2019, 10, -2 }, { 143, 10, -2 }, { -8, 10, -2 }, { 188, 10, -2 }, { -324, 10, -2 }, { -408, 10, -2 }, { -4, 10, -1 }, { 34, 10, -2 }, { 24, 10, -2 }, { -9, 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 { 767828, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2163, 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 { 1, 19, 42, 25, 32, 26, 45, 15, 27, 17, 14, 10, 44, 37, 2, 43, 35, 6, 8, 49, 5, 21, 7, 22, 29, 4, 23, 20, 13, 48, 12, 31, 36, 24, 47, 11, 46, 3, 18, 9, 16, 40, 30, 41, 38, 33, 39, 28, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.33", "10 0.2", "12 0.12", "13 0.72", "14 0.1", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.23", "2 -0.02", "24 0.15", "28 0.37", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "4 -0.55", "5 -0.41", "6 0.18", "8 -0.04", "9 -0.15" } }, { 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 { 6, 10, 0 } }, { 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 { "7", "1 11 hydrophobe", "1 19 hydrophobe", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "5 2 5 8 9 10 rings", "6 12 14 15 16 17 18 rings" } } }, count { heavy-atom 19, 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 2 } } }