PC-Compounds ::= { { id { id cid 70580375 }, 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 }, element { o, o, 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, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14 }, aid2 { 8, 27, 8, 4, 5, 6, 15, 5, 16, 17, 18, 19, 7, 8, 20, 9, 10, 11, 12, 13, 21, 14, 22, 23, 24, 25, 14, 26, 28 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 8, below 20, parity any, 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 }, conformers { { x { { 9467, 10, -4 }, { 24166, 10, -4 }, { 16937, 10, -4 }, { 30087, 10, -4 }, { 18017, 10, -4 }, { 9353, 10, -4 }, { -527, 10, -3 }, { 15282, 10, -4 }, { -14485, 10, -4 }, { -9667, 10, -4 }, { -28097, 10, -4 }, { -10015, 10, -4 }, { -23281, 10, -4 }, { -32495, 10, -4 }, { 16167, 10, -4 }, { 3376, 10, -3 }, { 37844, 10, -4 }, { 1765, 10, -3 }, { 13661, 10, -4 }, { 11456, 10, -4 }, { -2674, 10, -4 }, { -35414, 10, -4 }, { -3413, 10, -4 }, { -4974, 10, -4 }, { -1852, 10, -3 }, { -26708, 10, -4 }, { 1326, 10, -3 }, { -43094, 10, -4 } }, y { { 22109, 10, -4 }, { 18522, 10, -4 }, { -8669, 10, -4 }, { -1452, 10, -3 }, { -23341, 10, -4 }, { 301, 10, -4 }, { 199, 10, -4 }, { 1439, 10, -3 }, { -47, 10, -2 }, { 5099, 10, -4 }, { -4699, 10, -4 }, { -9996, 10, -4 }, { 5101, 10, -4 }, { 202, 10, -4 }, { -563, 10, -3 }, { -12443, 10, -4 }, { -15461, 10, -4 }, { -30193, 10, -4 }, { -27229, 10, -4 }, { -352, 10, -3 }, { 9035, 10, -4 }, { -8477, 10, -4 }, { -18632, 10, -4 }, { -2213, 10, -4 }, { -13399, 10, -4 }, { 8933, 10, -4 }, { 31153, 10, -4 }, { 207, 10, -4 } }, z { { 12452, 10, -4 }, { -4446, 10, -4 }, { -7101, 10, -4 }, { -2853, 10, -4 }, { -4147, 10, -4 }, { 2525, 10, -4 }, { -507, 10, -4 }, { 2894, 10, -4 }, { 8747, 10, -4 }, { -12804, 10, -4 }, { 5704, 10, -4 }, { 21976, 10, -4 }, { -15847, 10, -4 }, { -6593, 10, -4 }, { -17478, 10, -4 }, { 7121, 10, -4 }, { -10356, 10, -4 }, { -12529, 10, -4 }, { 4967, 10, -4 }, { 12577, 10, -4 }, { -20132, 10, -4 }, { 12796, 10, -4 }, { 20724, 10, -4 }, { 27798, 10, -4 }, { 27997, 10, -4 }, { -25414, 10, -4 }, { 12649, 10, -4 }, { -8962, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434F89700000001" }, { 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 { 368165, 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 { 20356, 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 { "10465860 250 17969769797037275258", "107287 299 18263650721830280100", "11031198 65 18339926033745460572", "12202030 40 18042143079239173939", "12326174 3 18337653266175470034", "12423570 1 14785714792607933500", "12716758 59 17167868551617429747", "13538477 17 16630244796496438215", "13898156 1 16486986106123923123", "14817 1 11680007993514462425", "15219456 202 18260267477190805052", "15375462 175 16732708224975113819", "16945 1 18116146671493002175", "18186145 218 18041547054312207965", "19765921 60 16626849637438667689", "19837323 101 16010177279664650375", "20201158 50 18262239915315622230", "20361792 2 17987798480164859222", "20645464 45 17822565105435069353", "20645476 183 17203044196712466477", "20871998 184 17537730175792908891", "21061003 4 18268166278900011538", "21947302 44 18261099794655719177", "22112679 90 16845024441353409424", "22802520 49 17968102988442473183", "232386 152 15769476699569571479", "23493267 7 14779836984203838473", "23526113 38 18115028476668168786", "23559900 14 17677609762376114930", "2748010 2 17604442910806890291", "3286 77 18410017624179294711", "77492 1 17132117948088176535", "81228 2 17620196434368340976", "88987 49 16443059534510524151" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 27637, 10, -2 }, { 443, 10, -2 }, { 195, 10, -2 }, { 154, 10, -2 }, { 68, 10, -2 }, { 37, 10, -2 }, { -45, 10, -2 }, { -84, 10, -2 }, { 12, 10, -1 }, { -176, 10, -2 }, { -33, 10, -2 }, { 71, 10, -2 }, { -9, 10, -2 }, { 103, 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 { 579732, 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 { 1574, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 13, 17, 14, 7, 12, 8, 11, 5, 6, 4, 16, 15, 10, 2, 18, 19, 3, 20, 9 } } } } }, 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 { "24", "1 -0.65", "10 -0.15", "11 -0.15", "12 0.14", "13 -0.15", "14 -0.15", "15 0.1", "16 0.1", "17 0.1", "18 0.1", "19 0.1", "2 -0.57", "21 0.15", "22 0.15", "26 0.15", "27 0.5", "28 0.15", "3 -0.19", "4 -0.2", "5 -0.2", "6 0.3", "7 -0.14", "8 0.66", "9 -0.14" } }, { 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 { 36, 10, -1 } }, { 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 { "4", "1 1 acceptor", "1 2 acceptor", "3 1 2 8 anion", "6 7 9 10 11 13 14 rings" } } }, count { heavy-atom 14, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }