PC-Compounds ::= { { id { id cid 70698653 }, 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 }, element { f, f, f, o, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 28, 28, 30, 31, 31, 31 }, aid2 { 29, 29, 29, 18, 31, 8, 9, 14, 10, 12, 11, 14, 10, 11, 12, 16, 13, 15, 17, 20, 21, 32, 22, 23, 19, 33, 18, 34, 19, 35, 25, 36, 26, 37, 27, 38, 28, 39, 25, 26, 29, 40, 41, 30, 42, 30, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 49857, 10, -4 }, { 53239, 10, -4 }, { 5671, 10, -3 }, { -62965, 10, -4 }, { -22674, 10, -4 }, { -16068, 10, -4 }, { -10378, 10, -4 }, { -9583, 10, -4 }, { -33242, 10, -4 }, { -6493, 10, -4 }, { -2221, 10, -4 }, { -29564, 10, -4 }, { 7533, 10, -4 }, { -2263, 10, -3 }, { 12055, 10, -4 }, { -46603, 10, -4 }, { -3974, 10, -3 }, { -53153, 10, -4 }, { -56559, 10, -4 }, { 14254, 10, -4 }, { 14044, 10, -4 }, { 19346, 10, -4 }, { 1867, 10, -3 }, { 33999, 10, -4 }, { 27487, 10, -4 }, { 27276, 10, -4 }, { 33254, 10, -4 }, { 32577, 10, -4 }, { 48148, 10, -4 }, { 3987, 10, -3 }, { -76447, 10, -4 }, { -31615, 10, -4 }, { -49504, 10, -4 }, { -37229, 10, -4 }, { -66777, 10, -4 }, { 9273, 10, -4 }, { 8901, 10, -4 }, { 14342, 10, -4 }, { 13134, 10, -4 }, { 32545, 10, -4 }, { 32268, 10, -4 }, { 38933, 10, -4 }, { 37731, 10, -4 }, { 507, 10, -2 }, { -82915, 10, -4 }, { -78751, 10, -4 }, { -78772, 10, -4 } }, y { { -34079, 10, -4 }, { -2328, 10, -3 }, { -1351, 10, -3 }, { -233, 10, -2 }, { 1465, 10, -3 }, { -12538, 10, -4 }, { 33105, 10, -4 }, { 10411, 10, -4 }, { 5423, 10, -4 }, { -3697, 10, -4 }, { 22061, 10, -4 }, { -8185, 10, -4 }, { -8381, 10, -4 }, { 28312, 10, -4 }, { 23084, 10, -4 }, { 9425, 10, -4 }, { -17764, 10, -4 }, { -1386, 10, -3 }, { -33, 10, -3 }, { -10299, 10, -4 }, { -10873, 10, -4 }, { 23516, 10, -4 }, { 23646, 10, -4 }, { -172, 10, -2 }, { -14709, 10, -4 }, { -15283, 10, -4 }, { 2451, 10, -3 }, { 24639, 10, -4 }, { -21918, 10, -4 }, { 25071, 10, -4 }, { -18645, 10, -4 }, { 34323, 10, -4 }, { 19876, 10, -4 }, { -28341, 10, -4 }, { 3312, 10, -4 }, { -839, 10, -3 }, { -9405, 10, -4 }, { 23087, 10, -4 }, { 23321, 10, -4 }, { -16131, 10, -4 }, { -17188, 10, -4 }, { 2483, 10, -3 }, { 25062, 10, -4 }, { 25827, 10, -4 }, { -27475, 10, -4 }, { -13338, 10, -4 }, { -12674, 10, -4 } }, z { { -6142, 10, -4 }, { 12425, 10, -4 }, { -6687, 10, -4 }, { 662, 10, -4 }, { -601, 10, -4 }, { 291, 10, -4 }, { -671, 10, -4 }, { -431, 10, -4 }, { -35, 10, -3 }, { -118, 10, -4 }, { -284, 10, -4 }, { 153, 10, -4 }, { -129, 10, -4 }, { -882, 10, -4 }, { 119, 10, -4 }, { -508, 10, -4 }, { 49, 10, -3 }, { 329, 10, -4 }, { -169, 10, -4 }, { 11943, 10, -4 }, { -1221, 10, -3 }, { -11764, 10, -4 }, { 12385, 10, -4 }, { -15, 10, -3 }, { 11933, 10, -4 }, { -1222, 10, -3 }, { -11382, 10, -4 }, { 12769, 10, -4 }, { -164, 10, -4 }, { 885, 10, -4 }, { 477, 10, -4 }, { -1167, 10, -4 }, { -883, 10, -4 }, { 873, 10, -4 }, { -312, 10, -4 }, { 21413, 10, -4 }, { -21672, 10, -4 }, { -2141, 10, -3 }, { 2174, 10, -3 }, { 21442, 10, -4 }, { -21683, 10, -4 }, { -20634, 10, -4 }, { 22319, 10, -4 }, { 1184, 10, -4 }, { 792, 10, -4 }, { -8823, 10, -4 }, { 9361, 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 "0436C69D00000001" }, { 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 { 977007, 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 { 40725, 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 { "10050765 1 18410011009771955413", "10411042 1 18410575054704023783", "1100329 8 18124600773465779505", "11963148 33 18048591809652882763", "12107183 9 18198071287907049273", "12107698 1 18408884018605237915", "12293681 25 17896336876876745451", "12422481 6 18060693975061505685", "13140716 1 18340769239474748537", "13533116 47 18341331192963679947", "13540713 4 18337934723941351293", "13540713 5 18267324087231982821", "13617811 41 18188498011678469612", "14068700 675 18335983077842754882", "14955137 171 17988360356740180196", "15196674 1 18410574003096432205", "15324884 4 17557692569899819070", "15927050 60 17982731076555313102", "16112460 7 18269290096333493123", "17492 89 18410572855670251271", "17909252 39 18341619217686350338", "1979834 28 18199177558990240952", "20028762 73 17189260928999955510", "20554085 129 11963681075048986926", "20600515 1 17981048505742453492", "20691752 17 17458349615091773833", "20721686 56 18335704978678606258", "20771845 171 17823985730060824213", "20775438 99 18194108844767939763", "20905425 154 18413112762201694116", "21267235 1 18409453579394477731", "21279426 13 18334284358901921605", "21792934 111 18412541003966258769", "22311459 1 18121779422871541149", "22393880 68 18041552556064853325", "23557571 272 17984425135979032238", "23559900 14 18409441462758615433", "255183 451 18413112748994974134", "3004659 81 18186800279777480559", "335352 9 18337952278284580029", "3411729 13 18339637970942987136", "350125 39 18410577249432604404", "4144715 1 18409456899209129379", "5104073 3 18342186587672777115", "513532 50 17916877944506463100", "59755656 215 18337959012102262068", "6823239 73 18341040822956803320", "70251023 43 18409169883112560459" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59533, 10, -2 }, { 135, 10, -1 }, { 409, 10, -2 }, { 105, 10, -2 }, { 1731, 10, -2 }, { 97, 10, -2 }, { -5, 10, -2 }, { -1083, 10, -2 }, { -18, 10, -2 }, { -422, 10, -2 }, { 4, 10, -2 }, { -124, 10, -2 }, { 5, 10, -2 }, { 2, 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 { 1347185, 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 { 3151, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1 } } } } }, 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 { "44", "1 -0.34", "10 0.45", "11 0.17", "12 0.18", "13 0.09", "14 0.04", "15 0.05", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 1.16", "3 -0.34", "30 -0.15", "31 0.28", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 0.33", "6 -0.63", "7 -0.57", "8 -0.24", "9 -0.02" } }, { 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 { "8", "1 4 acceptor", "1 6 acceptor", "3 5 7 14 cation", "5 5 7 8 11 14 rings", "6 13 20 21 24 25 26 rings", "6 15 22 23 27 28 30 rings", "6 5 6 8 9 10 12 rings", "6 9 12 16 17 18 19 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }