PC-Compounds ::= { { id { id cid 11949652 }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, element { s, o, n, n, n, n, n, n, c, c, c, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 20, 21, 17, 9, 13, 14, 11, 12, 41, 15, 16, 18, 17, 19, 20, 8, 18, 24, 23, 10, 12, 31, 11, 32, 33, 17, 34, 35, 36, 15, 37, 38, 16, 39, 40, 42, 43, 44, 45, 22, 21, 46, 47, 48, 49, 50, 51, 23, 52, 25, 26, 27, 53, 54, 55, 28, 56, 29, 57, 30, 58, 30, 59, 60 }, order { single, single, double, single, single, 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, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 10, bottom 12, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 10, bottom 17, below 34, parity clockwise, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 76733, 10, -4 }, { 49253, 10, -4 }, { 5679, 10, -4 }, { 35092, 10, -4 }, { -21004, 10, -4 }, { 60604, 10, -4 }, { -44128, 10, -4 }, { -56159, 10, -4 }, { 16366, 10, -4 }, { 28284, 10, -4 }, { 40313, 10, -4 }, { 22612, 10, -4 }, { -5174, 10, -4 }, { 506, 10, -4 }, { -16349, 10, -4 }, { -10405, 10, -4 }, { 50378, 10, -4 }, { -34049, 10, -4 }, { 71008, 10, -4 }, { 62852, 10, -4 }, { 76579, 10, -4 }, { -39894, 10, -4 }, { -53509, 10, -4 }, { -42994, 10, -4 }, { -64398, 10, -4 }, { -31144, 10, -4 }, { -53728, 10, -4 }, { -30005, 10, -4 }, { -5259, 10, -3 }, { -40728, 10, -4 }, { 12577, 10, -4 }, { 27099, 10, -4 }, { 29436, 10, -4 }, { 44731, 10, -4 }, { 24572, 10, -4 }, { 16559, 10, -4 }, { -9156, 10, -4 }, { -1563, 10, -4 }, { 8425, 10, -4 }, { -3045, 10, -4 }, { 41719, 10, -4 }, { -12734, 10, -4 }, { -24557, 10, -4 }, { -14463, 10, -4 }, { -6199, 10, -4 }, { 78763, 10, -4 }, { 6708, 10, -3 }, { 53858, 10, -4 }, { 65332, 10, -4 }, { 86544, 10, -4 }, { 69913, 10, -4 }, { -34994, 10, -4 }, { -60711, 10, -4 }, { -7212, 10, -3 }, { -69049, 10, -4 }, { -23139, 10, -4 }, { -63055, 10, -4 }, { -20886, 10, -4 }, { -60934, 10, -4 }, { -39866, 10, -4 } }, y { { -699, 10, -3 }, { -1324, 10, -4 }, { -51, 10, -3 }, { 1997, 10, -3 }, { -10462, 10, -4 }, { -2345, 10, -4 }, { -5928, 10, -4 }, { -11803, 10, -4 }, { 9111, 10, -4 }, { 3409, 10, -4 }, { 11118, 10, -4 }, { 1401, 10, -3 }, { 5485, 10, -4 }, { -5391, 10, -4 }, { -4647, 10, -4 }, { -15885, 10, -4 }, { 1965, 10, -4 }, { -14577, 10, -4 }, { -11336, 10, -4 }, { 2419, 10, -4 }, { -19083, 10, -4 }, { -26974, 10, -4 }, { -24658, 10, -4 }, { 7849, 10, -4 }, { -34566, 10, -4 }, { 13086, 10, -4 }, { 16104, 10, -4 }, { 26849, 10, -4 }, { 29866, 10, -4 }, { 35238, 10, -4 }, { 17822, 10, -4 }, { 496, 10, -3 }, { -7367, 10, -4 }, { 17487, 10, -4 }, { 5829, 10, -4 }, { 21593, 10, -4 }, { 144, 10, -2 }, { 8665, 10, -4 }, { -10365, 10, -4 }, { 2882, 10, -4 }, { 21353, 10, -4 }, { -12673, 10, -4 }, { 377, 10, -4 }, { -18843, 10, -4 }, { -24886, 10, -4 }, { -5114, 10, -4 }, { -18011, 10, -4 }, { 845, 10, -4 }, { 13069, 10, -4 }, { -23101, 10, -4 }, { -27304, 10, -4 }, { -36323, 10, -4 }, { -44623, 10, -4 }, { -32092, 10, -4 }, { -34855, 10, -4 }, { 7011, 10, -4 }, { 12235, 10, -4 }, { 31001, 10, -4 }, { 36404, 10, -4 }, { 45946, 10, -4 } }, z { { 21617, 10, -4 }, { -18936, 10, -4 }, { -5223, 10, -4 }, { -11315, 10, -4 }, { -3127, 10, -4 }, { 1246, 10, -4 }, { 1606, 10, -4 }, { 2775, 10, -4 }, { -3102, 10, -4 }, { 457, 10, -3 }, { -862, 10, -4 }, { -16054, 10, -4 }, { -13099, 10, -4 }, { 7629, 10, -4 }, { -15747, 10, -4 }, { 5445, 10, -4 }, { -7112, 10, -4 }, { -1505, 10, -4 }, { -36, 10, -2 }, { 14835, 10, -4 }, { 8196, 10, -4 }, { -2429, 10, -4 }, { 298, 10, -4 }, { 3586, 10, -4 }, { 648, 10, -4 }, { 8568, 10, -4 }, { 537, 10, -4 }, { 10539, 10, -4 }, { 2506, 10, -4 }, { 7508, 10, -4 }, { 2476, 10, -4 }, { 15354, 10, -4 }, { 2826, 10, -4 }, { 6824, 10, -4 }, { -23087, 10, -4 }, { -21108, 10, -4 }, { -8133, 10, -4 }, { -22941, 10, -4 }, { 13348, 10, -4 }, { 13859, 10, -4 }, { -18919, 10, -4 }, { -223, 10, -2 }, { -2101, 10, -3 }, { 152, 10, -2 }, { 784, 10, -4 }, { -8244, 10, -4 }, { -11339, 10, -4 }, { 20851, 10, -4 }, { 14585, 10, -4 }, { 6198, 10, -4 }, { 10986, 10, -4 }, { -4746, 10, -4 }, { -1618, 10, -4 }, { -6709, 10, -4 }, { 10556, 10, -4 }, { 12406, 10, -4 }, { -3481, 10, -4 }, { 14732, 10, -4 }, { 137, 10, -4 }, { 9108, 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 "00B6565400000001" }, { 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 { 86943, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 55826, 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 { "10 15 17560795559496624048", "100830 39 18340206297631382680", "10299344 5 18113621179842788078", "10319926 262 18272082803758334160", "10411042 1 18196935698875837003", "10675989 125 8034848337916486131", "12107183 9 18048034073672915667", "12166972 35 17896040021880701277", "12236239 1 18260269676230079764", "12596602 18 18411978079376634984", "13073987 5 18338234972588968652", "13583140 156 17489304187480825831", "13782708 43 18201725093098725286", "14118638 360 18263371454936628644", "14251764 18 18187083984169083620", "14347332 77 18341055215476698839", "15021287 119 17676494929850856068", "15183329 4 17749108898742958506", "15326921 28 17975682896988292092", "15419008 42 17915748561190980078", "15439362 3 17909553853094229677", "1577012 14 18261119590534818948", "15799311 1 16877949308805601466", "16067689 68 18191009111852643322", "16096371 109 15697995194782242198", "16120349 21 18261955133788593438", "16990366 60 17834393798168547451", "17844677 252 18339651138721892340", "21033648 29 16702031859007919765", "21130935 74 18410006625227323754", "21136928 126 15680288341216727272", "21315759 40 17894348899671650206", "21585481 151 18338796707599967018", "21814621 53 17846215510834467626", "21859007 373 17916862418500692808", "23081809 10 17967541185672691964", "23522609 53 17823443555513456756", "23559900 14 18058185928735076655", "23569943 247 17023728036515303306", "249057 25 18187936113384743924", "3383291 50 18335418023403721962", "3504750 166 18341324565449938535", "397830 11 17988353858697560232", "4197921 191 18261961872149552764", "42767 46 18113609106363075066", "44317340 157 13407090202014321030", "5104073 3 18411411839620955656", "559249 180 18409449171940055607", "6009941 240 18200872877461623000", "6086070 43 17604410968860927301", "6299153 45 18262800649260682344", "77296 10 18272375230869987970", "9831232 110 18200886063739670750", "9896288 288 18410018711286218507", "9965369 4 18334858303222482128", "9981440 41 18339371781950022947" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58548, 10, -2 }, { 2115, 10, -2 }, { 338, 10, -2 }, { 142, 10, -2 }, { 3003, 10, -2 }, { 19, 10, -2 }, { -9, 10, -2 }, { -817, 10, -2 }, { 666, 10, -2 }, { -846, 10, -2 }, { 58, 10, -2 }, { 239, 10, -2 }, { 26, 10, -2 }, { -191, 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 { 1246507, 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 { 3306, 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, 101, 106, 44, 76, 55, 29, 22, 53, 64, 58, 52, 100, 40, 75, 95, 107, 89, 38, 59, 65, 24, 91, 78, 66, 69, 27, 37, 39, 71, 105, 14, 63, 68, 48, 62, 54, 25, 77, 42, 11, 32, 87, 99, 57, 72, 97, 61, 46, 19, 60, 73, 47, 108, 34, 6, 98, 35, 80, 93, 13, 94, 81, 16, 50, 20, 83, 79, 7, 45, 102, 56, 104, 21, 51, 10, 5, 9, 82, 8, 88, 74, 18, 41, 49, 26, 96, 86, 15, 67, 4, 92, 103, 17, 3, 43, 23, 90, 84, 33, 70, 36, 30, 28, 12, 31, 2, 85 } } } } }, 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 { "36", "1 -0.46", "11 0.33", "12 0.27", "13 0.27", "14 0.27", "15 0.37", "16 0.37", "17 0.57", "18 -0.07", "19 0.3", "2 -0.57", "20 0.53", "21 0.23", "22 -0.15", "23 0.11", "24 -0.02", "25 0.18", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.81", "30 -0.15", "4 -0.9", "41 0.36", "5 -0.82", "52 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.66", "60 0.15", "7 0.59", "8 -0.71", "9 0.27" } }, { 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 { 82, 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 { "11", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "1 5 cation", "1 8 acceptor", "5 1 6 19 20 21 rings", "5 4 9 10 11 12 rings", "5 7 8 18 22 23 rings", "6 24 26 27 28 29 30 rings", "6 3 5 13 14 15 16 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }