PC-Compounds ::= { { id { id cid 71063449 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 17, 37, 17, 4, 5, 6, 18, 7, 8, 19, 10, 11, 9, 20, 21, 22, 23, 24, 25, 26, 15, 16, 12, 27, 13, 28, 14, 29, 14, 30, 17, 31, 32, 33, 34, 35, 36 }, order { single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 6, below 18, 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 }, conformers { { x { { -45973, 10, -4 }, { -48546, 10, -4 }, { 15867, 10, -4 }, { 20337, 10, -4 }, { 786, 10, -4 }, { 22903, 10, -4 }, { 3559, 10, -3 }, { 13841, 10, -4 }, { 31542, 10, -4 }, { -5773, 10, -4 }, { -6448, 10, -4 }, { -19566, 10, -4 }, { -2024, 10, -3 }, { -268, 10, -2 }, { 37291, 10, -4 }, { 36369, 10, -4 }, { -4118, 10, -3 }, { 18727, 10, -4 }, { 17314, 10, -4 }, { 20617, 10, -4 }, { 39332, 10, -4 }, { 38502, 10, -4 }, { 40712, 10, -4 }, { 16276, 10, -4 }, { 17341, 10, -4 }, { 2947, 10, -4 }, { -361, 10, -4 }, { -1487, 10, -4 }, { -24273, 10, -4 }, { -25695, 10, -4 }, { 33542, 10, -4 }, { 482, 10, -2 }, { 34714, 10, -4 }, { 32721, 10, -4 }, { 3323, 10, -3 }, { 47312, 10, -4 }, { -55675, 10, -4 } }, y { { -3953, 10, -4 }, { -4984, 10, -4 }, { 4778, 10, -4 }, { 18579, 10, -4 }, { 2564, 10, -4 }, { -6689, 10, -4 }, { 20301, 10, -4 }, { 30294, 10, -4 }, { -15614, 10, -4 }, { 1947, 10, -4 }, { 1155, 10, -4 }, { -77, 10, -4 }, { -87, 10, -3 }, { -1487, 10, -4 }, { -26546, 10, -4 }, { -15792, 10, -4 }, { -3607, 10, -4 }, { 4877, 10, -4 }, { 19312, 10, -4 }, { -7652, 10, -4 }, { 19118, 10, -4 }, { 30261, 10, -4 }, { 13048, 10, -4 }, { 29977, 10, -4 }, { 39883, 10, -4 }, { 30168, 10, -4 }, { 3093, 10, -4 }, { 1615, 10, -4 }, { -475, 10, -4 }, { -1944, 10, -4 }, { -26187, 10, -4 }, { -25702, 10, -4 }, { -36359, 10, -4 }, { -7491, 10, -4 }, { -25071, 10, -4 }, { -15333, 10, -4 }, { -5387, 10, -4 } }, z { { 12818, 10, -4 }, { -9742, 10, -4 }, { -1798, 10, -4 }, { 4024, 10, -4 }, { -1299, 10, -4 }, { 5257, 10, -4 }, { 3453, 10, -4 }, { -3504, 10, -4 }, { 36, 10, -4 }, { 10995, 10, -4 }, { -13143, 10, -4 }, { 11446, 10, -4 }, { -12691, 10, -4 }, { -396, 10, -4 }, { 8653, 10, -4 }, { -14189, 10, -4 }, { 8, 10, -3 }, { -12367, 10, -4 }, { 14555, 10, -4 }, { 15873, 10, -4 }, { -6773, 10, -4 }, { 6968, 10, -4 }, { 9849, 10, -4 }, { -14178, 10, -4 }, { 473, 10, -4 }, { -2478, 10, -4 }, { 20346, 10, -4 }, { -228, 10, -2 }, { 21229, 10, -4 }, { -2203, 10, -3 }, { 18936, 10, -4 }, { 9069, 10, -4 }, { 4533, 10, -4 }, { -20253, 10, -4 }, { -19085, 10, -4 }, { -14423, 10, -4 }, { 13028, 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 "043C579900000001" }, { 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 { 406186, 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 { 30504, 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 { "10989021 7 18343301423274489536", "12236239 1 17632297899761715264", "12363563 72 18264488386851419522", "12553582 1 18269551655119551390", "12644460 14 18201730577898055906", "13533116 47 18412261766282582203", "13538477 17 17346031302542181917", "13544592 145 17894347765842404435", "13583140 156 18126846221454531849", "13675066 3 16988839437069636887", "13760787 19 17987517181508459495", "13760787 5 17988926686980497973", "14252887 29 18113336444115546328", "14289901 80 18267305511851089329", "15848702 151 18408317804961799445", "1813 80 18129951057576421830", "18186145 218 17894629249619864241", "18222031 100 18129941178909158198", "19026448 4 18187080681064945737", "19026448 5 18131351938506054073", "19422 9 17988925600164075895", "20339313 130 18343021069157597108", "20361792 2 18269551655097984510", "20369508 70 18261668199497389362", "20559304 39 17275387607733234624", "20645476 183 17702664522141055061", "20645477 70 18412539925032863439", "20671657 53 18337671910596846874", "20832881 197 18115869598873568651", "20871998 22 18270115700420929966", "21041028 32 18342454790483656944", "21296965 67 18266735797181725682", "2255824 54 18412829114039700486", "23526113 38 17458635475640933538", "23557571 272 16805590457087065092", "23559900 14 18335699481035908849", "23598291 2 18058747817963541656", "31174 14 18334853935277652460", "312423 11 18200328674961340329", "3286 77 18260263014719992358", "42 15 16630245809729269166", "474 4 18053660553872038896", "6049 1 17967805033692371277", "7364860 26 18273216434780356560", "77492 1 17703787054498183477", "81228 2 17692245245414699320", "81539 233 18263363762671092172", "8272917 22 18340773727145548676", "9709674 26 18189055463788375787", "9841814 1 18409164386081617330" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33811, 10, -2 }, { 839, 10, -2 }, { 243, 10, -2 }, { 129, 10, -2 }, { 676, 10, -2 }, { 106, 10, -2 }, { 15, 10, -2 }, { -384, 10, -2 }, { -22, 10, -2 }, { -432, 10, -2 }, { -14, 10, -2 }, { 34, 10, -2 }, { -31, 10, -2 }, { 6, 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 { 687636, 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 { 1978, 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 { 1, 11, 18, 24, 17, 12, 25, 6, 15, 20, 26, 13, 21, 14, 7, 3, 19, 16, 5, 22, 10, 23, 9, 8, 2, 4 } } } } }, 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 { "20", "1 -0.65", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.09", "15 0.14", "16 0.14", "17 0.63", "2 -0.57", "20 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.28", "30 0.15", "37 0.5", "5 -0.14", "6 -0.29", "9 -0.28" } }, { 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 { 4, 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 { "6", "1 1 acceptor", "1 2 acceptor", "3 1 2 17 anion", "3 4 7 8 hydrophobe", "3 9 15 16 hydrophobe", "6 5 10 11 12 13 14 rings" } } }, count { heavy-atom 17, 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 } } }