PC-Compounds ::= { { id { id cid 70547536 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17 }, aid2 { 8, 9, 11, 12, 33, 16, 34, 16, 7, 8, 11, 9, 13, 16, 10, 18, 14, 15, 11, 12, 19, 17, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 }, order { single, single, double, 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 9, bottom 13, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 6, bottom 10, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 12, bottom 11, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 10, bottom 17, 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, 29, 30, 31, 32, 33, 34 }, conformers { { x { { -1678, 10, -4 }, { 128, 10, -2 }, { 40928, 10, -4 }, { -34079, 10, -4 }, { -15656, 10, -4 }, { 687, 10, -4 }, { -1324, 10, -3 }, { 7906, 10, -4 }, { -17526, 10, -4 }, { 20018, 10, -4 }, { 11373, 10, -4 }, { 3312, 10, -3 }, { -14743, 10, -4 }, { -22161, 10, -4 }, { -28093, 10, -4 }, { -20765, 10, -4 }, { 41109, 10, -4 }, { 8974, 10, -4 }, { 21874, 10, -4 }, { 31345, 10, -4 }, { -8523, 10, -4 }, { -25112, 10, -4 }, { -11757, 10, -4 }, { -32005, 10, -4 }, { -15254, 10, -4 }, { -23166, 10, -4 }, { -24789, 10, -4 }, { -374, 10, -2 }, { -30591, 10, -4 }, { 43592, 10, -4 }, { 50593, 10, -4 }, { 35501, 10, -4 }, { 49184, 10, -4 }, { -39168, 10, -4 } }, y { { 21896, 10, -4 }, { -20641, 10, -4 }, { -8819, 10, -4 }, { -1131, 10, -3 }, { -19168, 10, -4 }, { -3158, 10, -4 }, { -2556, 10, -4 }, { 9197, 10, -4 }, { 1242, 10, -3 }, { 3053, 10, -4 }, { -9696, 10, -4 }, { 1122, 10, -4 }, { -7812, 10, -4 }, { 15894, 10, -4 }, { 17407, 10, -4 }, { -11935, 10, -4 }, { 14106, 10, -4 }, { 10791, 10, -4 }, { 728, 10, -3 }, { -2404, 10, -4 }, { -2167, 10, -4 }, { -7377, 10, -4 }, { -18339, 10, -4 }, { 11604, 10, -4 }, { 12235, 10, -4 }, { 26734, 10, -4 }, { 16649, 10, -4 }, { 11714, 10, -4 }, { 27936, 10, -4 }, { 17479, 10, -4 }, { 12644, 10, -4 }, { 22066, 10, -4 }, { -9891, 10, -4 }, { -17355, 10, -4 } }, z { { -4248, 10, -4 }, { -8699, 10, -4 }, { -1806, 10, -4 }, { 3625, 10, -4 }, { 14506, 10, -4 }, { 1569, 10, -4 }, { -2967, 10, -4 }, { 4645, 10, -4 }, { -1172, 10, -4 }, { -2465, 10, -4 }, { -3747, 10, -4 }, { 4806, 10, -4 }, { -17353, 10, -4 }, { 13113, 10, -4 }, { -11088, 10, -4 }, { 6086, 10, -4 }, { 5195, 10, -4 }, { 15421, 10, -4 }, { -12468, 10, -4 }, { 15032, 10, -4 }, { -24387, 10, -4 }, { -20856, 10, -4 }, { -18081, 10, -4 }, { 15274, 10, -4 }, { 20789, 10, -4 }, { 14469, 10, -4 }, { -21505, 10, -4 }, { -10113, 10, -4 }, { -9289, 10, -4 }, { -4931, 10, -4 }, { 1047, 10, -3 }, { 1019, 10, -3 }, { 322, 10, -3 }, { 9436, 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 "0434785000000001" }, { 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 { 547078, 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 { 49379, 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 { "10608611 8 18411697652060701036", "11132069 177 18408879621007308136", "12138202 97 18188482480627294413", "12382932 28 18409732820223076192", "12491281 212 17774439352485489761", "12524768 44 18197501714169460669", "12932764 1 16515678932067365084", "13024252 1 12324236153280296709", "13140716 1 18340209562022285994", "13214271 11 18410007745342992436", "13296908 3 18343022190323305452", "13380535 21 18198075693799280062", "13380535 76 18267015072781733510", "13544592 271 18340756096421063948", "14115302 16 17313388997332275563", "14289901 80 17386006200102676360", "14614273 12 18408317774533239581", "14817 1 14427925411437909687", "15219456 202 18341333310102949342", "15309172 13 18059573637406388510", "15375462 478 18200601418216511097", "15490181 7 17756991112580969009", "15852999 172 18264192634933476887", "16945 1 18197803152576149699", "17844478 74 18411143575293117234", "200 152 17989196075766302669", "20510252 161 18410855485987857664", "20525323 117 18341894099429273425", "20588541 1 18339078177152309156", "20871998 184 18342176678281307061", "21501502 16 18341049597342912402", "21524375 3 17981884147005658617", "22802520 49 18198351654006457774", "2334 1 18411703166561215446", "23402539 116 18263070149874138471", "23419403 2 15334857487203899911", "23493267 7 18260260820387089816", "23557571 272 18335428975870123228", "23559900 14 18337382726781626330", "2748010 2 18340781337827636430", "5104073 3 18410287013529479000", "568465 68 18056493956512846010", "6333449 129 18340769251800110733", "81228 2 18188791486592292297", "8809292 202 18335705983959312154" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32524, 10, -2 }, { 573, 10, -2 }, { 222, 10, -2 }, { 121, 10, -2 }, { 54, 10, -1 }, { 18, 10, -2 }, { -7, 10, -2 }, { 54, 10, -2 }, { 63, 10, -2 }, { -76, 10, -2 }, { 1, 10, -2 }, { -82, 10, -2 }, { -14, 10, -2 }, { 65, 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 { 666042, 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 { 1929, 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, 7, 8, 2, 10, 4, 5, 9, 3, 6 } } } } }, 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 -0.45", "10 0.05", "11 0.58", "12 0.28", "16 0.66", "2 -0.57", "3 -0.68", "33 0.4", "34 0.5", "4 -0.65", "5 -0.57", "6 -0.59", "7 0.36", "8 0.44", "9 0.23" } }, { 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 { 28, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 16 anion", "3 9 14 15 hydrophobe", "4 6 8 10 11 rings", "7 1 6 7 8 9 10 11 rings" } } }, count { heavy-atom 17, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }