PC-Compounds ::= { { id { id cid 4509898 }, 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 }, element { s, s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 15, 15, 15, 18, 18, 20, 20, 21, 21, 21, 22, 22, 23 }, aid2 { 10, 13, 17, 16, 21, 16, 18, 23, 19, 13, 17, 30, 9, 17, 31, 19, 32, 11, 14, 15, 24, 25, 13, 14, 16, 26, 27, 28, 29, 19, 20, 22, 33, 35, 36, 37, 23, 34, 38 }, order { single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -13597, 10, -4 }, { 8436, 10, -4 }, { -51596, 10, -4 }, { -35255, 10, -4 }, { 4947, 10, -3 }, { 25422, 10, -4 }, { -11775, 10, -4 }, { 948, 10, -3 }, { 23191, 10, -4 }, { -27545, 10, -4 }, { -28551, 10, -4 }, { -32092, 10, -4 }, { -19868, 10, -4 }, { -36637, 10, -4 }, { -22795, 10, -4 }, { -39394, 10, -4 }, { 197, 10, -3 }, { 45152, 10, -4 }, { 30647, 10, -4 }, { 54959, 10, -4 }, { -59387, 10, -4 }, { 66819, 10, -4 }, { 62946, 10, -4 }, { -23481, 10, -4 }, { -39087, 10, -4 }, { -46073, 10, -4 }, { -1214, 10, -3 }, { -23931, 10, -4 }, { -27967, 10, -4 }, { -16874, 10, -4 }, { 5175, 10, -4 }, { 27216, 10, -4 }, { 54051, 10, -4 }, { 76925, 10, -4 }, { -6868, 10, -3 }, { -53965, 10, -4 }, { -61828, 10, -4 }, { 68277, 10, -4 } }, y { { 12337, 10, -4 }, { -26741, 10, -4 }, { -9492, 10, -4 }, { -24504, 10, -4 }, { -10249, 10, -4 }, { 15229, 10, -4 }, { -13705, 10, -4 }, { -5674, 10, -4 }, { -6869, 10, -4 }, { 20535, 10, -4 }, { 3519, 10, -3 }, { -1572, 10, -4 }, { -254, 10, -3 }, { 11932, 10, -4 }, { 42944, 10, -4 }, { -12814, 10, -4 }, { -14473, 10, -4 }, { 2153, 10, -4 }, { 4299, 10, -4 }, { 10784, 10, -4 }, { -20208, 10, -4 }, { 308, 10, -3 }, { -9643, 10, -4 }, { 38429, 10, -4 }, { 38001, 10, -4 }, { 15285, 10, -4 }, { 40798, 10, -4 }, { 5371, 10, -3 }, { 40311, 10, -4 }, { -2241, 10, -3 }, { 146, 10, -3 }, { -16019, 10, -4 }, { 2127, 10, -3 }, { 6384, 10, -4 }, { -16002, 10, -4 }, { -25036, 10, -4 }, { -27445, 10, -4 }, { -18893, 10, -4 } }, z { { 11339, 10, -4 }, { 18943, 10, -4 }, { -10583, 10, -4 }, { -4819, 10, -4 }, { -1258, 10, -4 }, { -4975, 10, -4 }, { 8317, 10, -4 }, { 1833, 10, -4 }, { 837, 10, -4 }, { 5731, 10, -4 }, { 7455, 10, -4 }, { 18, 10, -3 }, { 6027, 10, -4 }, { -2, 10, -3 }, { -4439, 10, -4 }, { -5093, 10, -4 }, { 9311, 10, -4 }, { -3786, 10, -4 }, { -27, 10, -2 }, { -6967, 10, -4 }, { -1602, 10, -3 }, { -6414, 10, -4 }, { -2901, 10, -4 }, { 16628, 10, -4 }, { 8679, 10, -4 }, { -4147, 10, -4 }, { -5781, 10, -4 }, { -2828, 10, -4 }, { -13728, 10, -4 }, { 9612, 10, -4 }, { -3962, 10, -4 }, { 2589, 10, -4 }, { -9409, 10, -4 }, { -8335, 10, -4 }, { -1995, 10, -3 }, { -24204, 10, -4 }, { -8189, 10, -4 }, { -1249, 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 "0044D0CA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 48673, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 52296, 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 { "10595046 47 18412265030399483878", "10670039 82 18335699421386635392", "10693767 8 17841979281590400703", "10871710 139 18335703798016527009", "11101153 10 18339647857673378988", "12107183 9 17831296095754617722", "12166972 35 17677053576320386805", "12293681 160 18260536858283616931", "12403260 363 18409168822656408572", "12788726 201 18340759365619046843", "13540713 5 18118954802990014195", "13673619 4 16916783041733954883", "14251764 75 17691415113530132657", "14347332 77 18342734104864684982", "14508225 48 18341323496567395509", "14556957 393 18335987544957273693", "15183329 4 18040434370273163218", "15348495 7 11170203094252944334", "16994733 274 15864612996294885477", "1813 80 13326582890390129466", "19489759 90 18341897385659516738", "20300324 65 18343024393156270809", "20775438 99 17264662086532215087", "21033648 29 13840270346479153044", "21033650 10 18124345777499973332", "21236236 1 18410296882747230236", "21637258 2 16200146647184911631", "22122407 14 15068628184010017246", "221357 26 18343300396571674976", "22393880 68 18340481175791281080", "22907989 373 18197478651065642829", "22950370 63 10231748977701332418", "23402539 116 18412546517802128038", "23559900 14 18267018556032177560", "23622692 88 9943530730252778851", "25147074 1 18190451676056961435", "255183 451 17840574127469125455", "266924 1 18263353720726441539", "531348 171 18270124487650139830", "6328613 192 17968676999007885708", "6371009 1 18187641432027201836", "9981440 41 18187092715120445426" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44261, 10, -2 }, { 1467, 10, -2 }, { 368, 10, -2 }, { 124, 10, -2 }, { 1903, 10, -2 }, { 332, 10, -2 }, { 2, 10, -1 }, { -241, 10, -2 }, { -736, 10, -2 }, { -549, 10, -2 }, { 45, 10, -2 }, { -88, 10, -2 }, { -69, 10, -2 }, { -238, 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 { 908743, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2581, 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, 7, 117, 91, 123, 90, 22, 94, 16, 97, 11, 41, 84, 13, 28, 100, 66, 60, 118, 57, 98, 46, 78, 77, 51, 126, 42, 45, 119, 8, 64, 31, 82, 26, 14, 34, 109, 79, 20, 105, 122, 106, 39, 113, 68, 44, 56, 67, 75, 53, 96, 25, 89, 61, 37, 52, 70, 124, 58, 10, 43, 116, 72, 55, 121, 40, 112, 111, 108, 36, 38, 69, 73, 104, 49, 62, 27, 65, 88, 30, 102, 120, 54, 47, 48, 95, 125, 86, 101, 21, 3, 107, 92, 80, 18, 85, 115, 32, 114, 24, 50, 9, 29, 12, 81, 93, 71, 87, 4, 103, 63, 83, 2, 59, 5, 17, 23, 19, 33, 76, 35, 15, 99, 74, 110, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.08", "10 -0.14", "11 0.18", "12 -0.09", "13 0.1", "14 -0.15", "16 0.81", "17 0.5", "18 0.05", "19 0.71", "2 -0.38", "20 -0.15", "21 0.28", "22 -0.15", "23 -0.01", "26 0.15", "3 -0.43", "30 0.37", "31 0.37", "32 0.37", "33 0.15", "34 0.15", "38 0.15", "4 -0.57", "5 -0.28", "6 -0.57", "7 -0.49", "8 -0.43", "9 -0.43" } }, { 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 { 9, 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 { "10", "1 15 hydrophobe", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 donor", "5 1 10 12 13 14 rings", "5 5 18 20 22 23 rings" } } }, count { heavy-atom 23, 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 14 } } }