PC-Compounds ::= { { id { id cid 71048699 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 18, 42, 18, 5, 6, 7, 19, 5, 8, 9, 10, 20, 21, 11, 12, 22, 13, 14, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 15, 38, 16, 39, 17, 40, 17, 41, 18 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 3, above 5, top 6, bottom 7, below 19, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { -43776, 10, -4 }, { -4856, 10, -3 }, { 1575, 10, -3 }, { 29057, 10, -4 }, { 2509, 10, -3 }, { 18791, 10, -4 }, { 945, 10, -4 }, { 16923, 10, -4 }, { 3903, 10, -3 }, { 35951, 10, -4 }, { 12415, 10, -4 }, { 15344, 10, -4 }, { -7369, 10, -4 }, { -4302, 10, -4 }, { -2093, 10, -3 }, { -17864, 10, -4 }, { -26179, 10, -4 }, { -40316, 10, -4 }, { 1859, 10, -3 }, { 34591, 10, -4 }, { 21452, 10, -4 }, { 29642, 10, -4 }, { 10148, 10, -4 }, { 11281, 10, -4 }, { 20095, 10, -4 }, { 48067, 10, -4 }, { 34578, 10, -4 }, { 42102, 10, -4 }, { 43975, 10, -4 }, { 40476, 10, -4 }, { 28972, 10, -4 }, { 14652, 10, -4 }, { 16347, 10, -4 }, { 1548, 10, -4 }, { 18653, 10, -4 }, { 20312, 10, -4 }, { 4562, 10, -4 }, { -3419, 10, -4 }, { 1655, 10, -4 }, { -27238, 10, -4 }, { -21549, 10, -4 }, { -53326, 10, -4 } }, y { { 11189, 10, -4 }, { 3342, 10, -4 }, { -7888, 10, -4 }, { 15333, 10, -4 }, { 1787, 10, -4 }, { -22687, 10, -4 }, { -4386, 10, -4 }, { 24251, 10, -4 }, { 23172, 10, -4 }, { 12057, 10, -4 }, { -33388, 10, -4 }, { -25464, 10, -4 }, { -7213, 10, -4 }, { 1646, 10, -4 }, { -4007, 10, -4 }, { 4851, 10, -4 }, { 2026, 10, -4 }, { 5378, 10, -4 }, { -7318, 10, -4 }, { -3505, 10, -4 }, { 3801, 10, -4 }, { -24113, 10, -4 }, { 19714, 10, -4 }, { 26422, 10, -4 }, { 33862, 10, -4 }, { 17284, 10, -4 }, { 25709, 10, -4 }, { 32522, 10, -4 }, { 4708, 10, -4 }, { 21071, 10, -4 }, { 8249, 10, -4 }, { -31508, 10, -4 }, { -43303, 10, -4 }, { -33773, 10, -4 }, { -35524, 10, -4 }, { -1845, 10, -3 }, { -24976, 10, -4 }, { -11854, 10, -4 }, { 3768, 10, -4 }, { -6277, 10, -4 }, { 9478, 10, -4 }, { 13411, 10, -4 } }, z { { -12, 10, -1 }, { 8788, 10, -4 }, { 2273, 10, -4 }, { 1063, 10, -4 }, { -559, 10, -3 }, { -1893, 10, -4 }, { 162, 10, -3 }, { 4081, 10, -4 }, { -7635, 10, -4 }, { 14499, 10, -4 }, { 7014, 10, -4 }, { -16578, 10, -4 }, { 12458, 10, -4 }, { -9811, 10, -4 }, { 11865, 10, -4 }, { -10403, 10, -4 }, { 435, 10, -4 }, { -185, 10, -4 }, { 12838, 10, -4 }, { -728, 10, -3 }, { -15708, 10, -4 }, { -853, 10, -4 }, { 1137, 10, -3 }, { -5048, 10, -4 }, { 8303, 10, -4 }, { -9562, 10, -4 }, { -17319, 10, -4 }, { -2817, 10, -4 }, { 13204, 10, -4 }, { 18811, 10, -4 }, { 22017, 10, -4 }, { 17565, 10, -4 }, { 451, 10, -3 }, { 5782, 10, -4 }, { -19402, 10, -4 }, { -2334, 10, -3 }, { -18389, 10, -4 }, { 21454, 10, -4 }, { -18608, 10, -4 }, { 20419, 10, -4 }, { -19516, 10, -4 }, { -12316, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043C1DFB00000005" }, { 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 { 581494, 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 { 35633, 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 { "10871710 139 16315292181595917276", "10980938 120 18342173358250598477", "11543360 7 18272077297984521269", "12633257 1 17459169894089989952", "12730499 353 18336276699340309331", "12788726 201 17405131319977917966", "13681431 1 18126012555280690294", "14289901 80 18341891875316722427", "15219456 202 18260267438731252131", "15309172 13 18265900331453373776", "15906896 17 17907573980397457958", "16945 1 18409727344018220427", "1813 80 17342675361443084894", "18186145 218 18042412326918479789", "19049666 15 18042964259895892549", "19786989 88 18409160013287957951", "20369508 70 18044934576148616523", "204376 136 18337111284109975692", "20600515 1 16298107596526835077", "20645476 183 17418088845467738069", "20645477 70 18270963449423972071", "20671657 53 17981329988644609346", "21524375 3 18340762771163978990", "21639500 275 18341606018956502325", "21731228 192 18265606766217357154", "21756936 100 16954231428866620052", "21947302 44 18335421236027578994", "2255824 54 18269839722375221470", "23419403 2 16906157382690375558", "23526113 38 17898303705499940994", "23557571 272 17677634066973317011", "23559900 14 17458634349916864407", "23598291 2 17558570018421890273", "25 1 18342462577306486456", "2748010 2 18042711500997007811", "3060560 45 18273497875370741230", "31174 14 18263643961551996591", "3286 77 17970629576074790927", "4340502 62 18343303695417989595", "474 4 18411982498265044305", "495365 180 18410566262905839099", "6049 1 17969785164176877541", "633830 44 18130793420321287036", "7364860 26 18342739564058242566", "7615 1 17488468468739501483", "81539 233 18410573998252657030", "8272917 22 18271253737456938709", "84936 31 18201154360653864806" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35869, 10, -2 }, { 734, 10, -2 }, { 295, 10, -2 }, { 136, 10, -2 }, { 675, 10, -2 }, { 203, 10, -2 }, { -5, 10, -2 }, { -514, 10, -2 }, { 13, 10, -2 }, { -348, 10, -2 }, { -22, 10, -2 }, { -5, 10, -2 }, { 22, 10, -2 }, { 6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 725552, 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 { 2102, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 5, 50, 42, 17, 49, 54, 48, 52, 44, 27, 53, 25, 18, 55, 45, 51, 1, 47, 46, 3, 36, 40, 9, 29, 41, 30, 31, 22, 7, 15, 32, 13, 2, 34, 21, 37, 24, 4, 16, 10, 35, 6, 38, 43, 12, 14, 8, 39, 23, 33, 28, 11, 20, 26, 19 } } } } }, 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 { "15", "1 -0.65", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.09", "18 0.63", "2 -0.57", "3 0.14", "38 0.15", "39 0.15", "40 0.15", "41 0.15", "42 0.5", "7 -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 { 5, 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 { "7", "1 1 acceptor", "1 2 acceptor", "3 1 2 18 anion", "3 6 11 12 hydrophobe", "4 3 4 5 6 hydrophobe", "4 4 8 9 10 hydrophobe", "6 7 13 14 15 16 17 rings" } } }, count { heavy-atom 18, 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 3 } } }