PC-Compounds ::= { { id { id cid 12788252 }, 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, 51, 52, 53, 54 }, element { o, o, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 6, 46, 13, 51, 4, 5, 10, 23, 6, 24, 25, 7, 26, 27, 8, 28, 8, 29, 30, 31, 32, 11, 12, 18, 19, 13, 14, 16, 17, 15, 33, 34, 16, 17, 35, 20, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 21, 47, 48, 22, 49, 50, 52, 53, 54 }, order { single, 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, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 10, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 8, bottom 4, below 28, parity counterclockwise, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 46151, 10, -4 }, { 14026, 10, -4 }, { 27754, 10, -4 }, { 29977, 10, -4 }, { 37248, 10, -4 }, { 44595, 10, -4 }, { 51841, 10, -4 }, { 53966, 10, -4 }, { -27726, 10, -4 }, { 13239, 10, -4 }, { -12993, 10, -4 }, { -36373, 10, -4 }, { 7115, 10, -4 }, { 6016, 10, -4 }, { -3627, 10, -3 }, { -6232, 10, -4 }, { -7331, 10, -4 }, { -28403, 10, -4 }, { -34209, 10, -4 }, { -44604, 10, -4 }, { -44898, 10, -4 }, { -52887, 10, -4 }, { 30416, 10, -4 }, { 27024, 10, -4 }, { 23606, 10, -4 }, { 35006, 10, -4 }, { 3605, 10, -3 }, { 47274, 10, -4 }, { 54881, 10, -4 }, { 58262, 10, -4 }, { 64379, 10, -4 }, { 52395, 10, -4 }, { -33092, 10, -4 }, { -46766, 10, -4 }, { 10636, 10, -4 }, { -40333, 10, -4 }, { -26025, 10, -4 }, { -10922, 10, -4 }, { -12455, 10, -4 }, { -25106, 10, -4 }, { -22124, 10, -4 }, { -38664, 10, -4 }, { -4468, 10, -3 }, { -34239, 10, -4 }, { -29155, 10, -4 }, { 40214, 10, -4 }, { -40418, 10, -4 }, { -54848, 10, -4 }, { -49312, 10, -4 }, { -34674, 10, -4 }, { 8176, 10, -4 }, { -63257, 10, -4 }, { -48521, 10, -4 }, { -52975, 10, -4 } }, y { { 29987, 10, -4 }, { -1174, 10, -4 }, { -2513, 10, -4 }, { 12383, 10, -4 }, { -11325, 10, -4 }, { 16388, 10, -4 }, { -723, 10, -3 }, { 7573, 10, -4 }, { -18096, 10, -4 }, { -6556, 10, -4 }, { -13947, 10, -4 }, { -6278, 10, -4 }, { -5682, 10, -4 }, { -11189, 10, -4 }, { 6403, 10, -4 }, { -9443, 10, -4 }, { -14951, 10, -4 }, { -29653, 10, -4 }, { -23475, 10, -4 }, { 17525, 10, -4 }, { 30035, 10, -4 }, { 41217, 10, -4 }, { -4025, 10, -4 }, { 15033, 10, -4 }, { 18554, 10, -4 }, { -10819, 10, -4 }, { -21842, 10, -4 }, { 15643, 10, -4 }, { -9357, 10, -4 }, { -13263, 10, -4 }, { 10362, 10, -4 }, { 9498, 10, -4 }, { -3572, 10, -4 }, { -9669, 10, -4 }, { -11932, 10, -4 }, { 4192, 10, -4 }, { 10018, 10, -4 }, { -8694, 10, -4 }, { -18473, 10, -4 }, { -26596, 10, -4 }, { -38096, 10, -4 }, { -33373, 10, -4 }, { -26238, 10, -4 }, { -16096, 10, -4 }, { -32508, 10, -4 }, { 35339, 10, -4 }, { 20016, 10, -4 }, { 13974, 10, -4 }, { 27646, 10, -4 }, { 33537, 10, -4 }, { -1256, 10, -4 }, { 38151, 10, -4 }, { 44075, 10, -4 }, { 50059, 10, -4 } }, z { { -798, 10, -4 }, { 19355, 10, -4 }, { -5814, 10, -4 }, { -2729, 10, -4 }, { 2501, 10, -4 }, { -4714, 10, -4 }, { 555, 10, -4 }, { 3526, 10, -4 }, { 628, 10, -4 }, { -3988, 10, -4 }, { -103, 10, -3 }, { 6054, 10, -4 }, { 8514, 10, -4 }, { -14984, 10, -4 }, { -2611, 10, -4 }, { 10019, 10, -4 }, { -1348, 10, -3 }, { 1093, 10, -3 }, { -12356, 10, -4 }, { 3824, 10, -4 }, { -4953, 10, -4 }, { 155, 10, -3 }, { -16376, 10, -4 }, { 7485, 10, -4 }, { -9207, 10, -4 }, { 13204, 10, -4 }, { -391, 10, -4 }, { -15321, 10, -4 }, { -9768, 10, -4 }, { 7071, 10, -4 }, { 1515, 10, -4 }, { 14219, 10, -4 }, { 16176, 10, -4 }, { 7162, 10, -4 }, { -24792, 10, -4 }, { -1254, 10, -3 }, { -4012, 10, -4 }, { 19773, 10, -4 }, { -22337, 10, -4 }, { 20919, 10, -4 }, { 7833, 10, -4 }, { 1199, 10, -3 }, { -10595, 10, -4 }, { -20447, 10, -4 }, { -15985, 10, -4 }, { -6337, 10, -4 }, { 13652, 10, -4 }, { 5476, 10, -4 }, { -14698, 10, -4 }, { -6792, 10, -4 }, { 27122, 10, -4 }, { 3254, 10, -4 }, { 11173, 10, -4 }, { -49, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00C3221C00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 536623, 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 { 40597, 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 { "11370993 144 18260547788337217926", "11405975 8 18334292072214980554", "12107183 9 18118676617784289346", "12403259 118 18340477959092404048", "12670546 56 18261104222957113342", "12788726 201 18336815499136133059", "12892183 10 18188214324339419830", "12969540 114 16343703252909018174", "13073987 5 18261391195755668338", "13103583 49 12180424374896156957", "13583140 156 18272090560300842450", "13944108 23 17404861450209647993", "13965767 371 17605841305177416037", "14251764 38 18337394953715423748", "14251764 75 17911807873649334481", "14739800 52 18264472027062565880", "14957384 54 18261950739731354353", "15209294 21 17676485059857377135", "15788980 27 18201443627049546054", "17349148 13 14692575454867176418", "17834072 32 18338237051284652597", "17844677 252 18336554931579826894", "17959699 21 18410857681085456344", "20715895 44 18198624332742855688", "21054139 6 11383827156826709620", "21315764 268 18334574642245042325", "21401589 2 18339935805698035441", "23559900 14 16081362012775421118", "2838139 119 18340200804684527525", "3472631 163 18337952282147134453", "3493558 16 18336273439133817948", "5104073 3 18114174268318929984", "5283173 99 18412545409663876440", "633830 44 18334290985551493590", "7808743 9 18411135801956634689", "90127 26 18339934808885872662" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44101, 10, -2 }, { 1228, 10, -2 }, { 376, 10, -2 }, { 122, 10, -2 }, { 438, 10, -2 }, { 331, 10, -2 }, { 3, 10, -2 }, { 1079, 10, -2 }, { 3, 10, -1 }, { -622, 10, -2 }, { -12, 10, -2 }, { -2, 10, -1 }, { -59, 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 { 900015, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2551, 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 { 3, 29, 92, 111, 19, 14, 123, 67, 44, 25, 62, 46, 99, 118, 106, 122, 61, 115, 52, 97, 113, 119, 55, 75, 53, 39, 107, 37, 110, 128, 93, 130, 66, 34, 47, 42, 87, 63, 124, 21, 126, 65, 83, 31, 112, 38, 49, 58, 50, 23, 57, 43, 89, 51, 33, 17, 129, 54, 84, 78, 24, 100, 64, 98, 71, 80, 105, 125, 11, 48, 91, 108, 40, 56, 131, 13, 77, 79, 10, 32, 6, 86, 104, 90, 73, 7, 22, 12, 103, 101, 82, 8, 45, 41, 96, 76, 94, 36, 95, 27, 117, 16, 116, 88, 35, 120, 109, 74, 5, 121, 68, 18, 72, 70, 85, 2, 127, 20, 9, 30, 4, 59, 28, 102, 69, 114, 60, 1, 26, 81, 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 { "16", "1 -0.68", "10 -0.14", "11 -0.14", "13 0.08", "14 -0.15", "16 -0.15", "17 -0.15", "2 -0.53", "3 0.14", "35 0.15", "38 0.15", "39 0.15", "46 0.4", "51 0.45", "6 0.28", "9 0.14" } }, { 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 { 72, 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 1 acceptor", "1 1 donor", "1 2 donor", "1 22 hydrophobe", "3 9 18 19 hydrophobe", "5 9 12 15 20 21 hydrophobe", "6 10 11 13 14 16 17 rings", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }