PC-Compounds ::= { { id { id cid 65065193 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 15, 16, 13, 37, 13, 9, 10, 11, 15, 17, 7, 8, 12, 13, 9, 22, 23, 10, 24, 25, 26, 27, 28, 29, 14, 15, 30, 31, 32, 33, 34, 35, 36, 17, 18, 19, 20, 38, 21, 39, 21, 40, 41 }, order { single, single, single, single, double, 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, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 4, top 14, bottom 15, below 30, 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 }, conformers { { x { { 19954, 10, -4 }, { -43542, 10, -4 }, { -46224, 10, -4 }, { -1068, 10, -3 }, { 20478, 10, -4 }, { -35972, 10, -4 }, { -34688, 10, -4 }, { -22116, 10, -4 }, { -23532, 10, -4 }, { -11405, 10, -4 }, { -25, 10, -4 }, { -44997, 10, -4 }, { -42474, 10, -4 }, { 396, 10, -4 }, { 13368, 10, -4 }, { 33663, 10, -4 }, { 3215, 10, -3 }, { 44943, 10, -4 }, { 42302, 10, -4 }, { 54842, 10, -4 }, { 53558, 10, -4 }, { -32576, 10, -4 }, { -44159, 10, -4 }, { -22428, 10, -4 }, { -18917, 10, -4 }, { -23315, 10, -4 }, { -26153, 10, -4 }, { -13533, 10, -4 }, { -2009, 10, -4 }, { -2124, 10, -4 }, { -41432, 10, -4 }, { -45753, 10, -4 }, { -55197, 10, -4 }, { -65, 10, -4 }, { -7661, 10, -4 }, { 974, 10, -3 }, { -47689, 10, -4 }, { 46012, 10, -4 }, { 41401, 10, -4 }, { 63655, 10, -4 }, { 61359, 10, -4 } }, y { { 9567, 10, -4 }, { -22455, 10, -4 }, { -1082, 10, -4 }, { 9469, 10, -4 }, { 2719, 10, -4 }, { -5113, 10, -4 }, { 1015, 10, -3 }, { -11598, 10, -4 }, { 16011, 10, -4 }, { -4966, 10, -4 }, { 1556, 10, -3 }, { -10237, 10, -4 }, { -8984, 10, -4 }, { 30614, 10, -4 }, { 8977, 10, -4 }, { 673, 10, -4 }, { -2101, 10, -4 }, { -3549, 10, -4 }, { -9356, 10, -4 }, { -10711, 10, -4 }, { -13589, 10, -4 }, { 1273, 10, -3 }, { 15088, 10, -4 }, { -22309, 10, -4 }, { -10875, 10, -4 }, { 26651, 10, -4 }, { 1526, 10, -3 }, { -6946, 10, -4 }, { -10064, 10, -4 }, { 14235, 10, -4 }, { -7319, 10, -4 }, { -21177, 10, -4 }, { -6346, 10, -4 }, { 32981, 10, -4 }, { 35988, 10, -4 }, { 34934, 10, -4 }, { -25135, 10, -4 }, { -1339, 10, -4 }, { -1166, 10, -3 }, { -14072, 10, -4 }, { -19173, 10, -4 } }, z { { 12436, 10, -4 }, { -7941, 10, -4 }, { -154, 10, -2 }, { 1965, 10, -4 }, { -12424, 10, -4 }, { 6476, 10, -4 }, { 791, 10, -3 }, { 8095, 10, -4 }, { -786, 10, -4 }, { -607, 10, -4 }, { -5995, 10, -4 }, { 17403, 10, -4 }, { -6866, 10, -4 }, { -3274, 10, -4 }, { -3337, 10, -4 }, { 6938, 10, -4 }, { -6682, 10, -4 }, { 14157, 10, -4 }, { -13286, 10, -4 }, { 7382, 10, -4 }, { -6162, 10, -4 }, { 18383, 10, -4 }, { 5382, 10, -4 }, { 575, 10, -3 }, { 18587, 10, -4 }, { 1768, 10, -4 }, { -11411, 10, -4 }, { -11197, 10, -4 }, { 177, 10, -3 }, { -16712, 10, -4 }, { 27353, 10, -4 }, { 17401, 10, -4 }, { 16332, 10, -4 }, { 7424, 10, -4 }, { -839, 10, -3 }, { -7078, 10, -4 }, { -16416, 10, -4 }, { 24733, 10, -4 }, { -23864, 10, -4 }, { 12783, 10, -4 }, { -11264, 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 "03E0D0E90000000B" }, { 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 { 430934, 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 { 40723, 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 { "10498660 4 9511464394264300171", "10803635 8 16805318894562609307", "11046707 91 18259988145571781496", "11370993 144 16844740702812823944", "11543360 7 14996290261635542729", "11796584 16 17603301540264356282", "12236239 1 17240771653412944960", "12363563 72 18409174324076822716", "12403259 118 14045742621111818683", "12403814 3 13830132763392421555", "12553582 1 18187089446418158920", "12596602 18 15410891864576124746", "12633257 1 17346329201621622795", "12730499 353 11458423492615722544", "12892183 10 16056885714812840930", "13544653 18 18201720669229493888", "13583140 156 15769768031591171897", "14178342 30 17987817219360294441", "14341114 328 14189294902083738063", "14848178 5 18271800263455803711", "15183329 4 15574988447087267198", "15188451 53 17489298733389701567", "15788980 27 18410576179890321379", "15880784 105 17632576058839219562", "16752209 62 17821997679957070001", "17349148 13 18335990825868798439", "17492 89 18124312968039421399", "17804303 29 18410579474146380240", "1798214 20 17385442128967391146", "1813 80 18409735079344387780", "18222031 100 18411417332329797588", "18927931 339 18411424985935197279", "19141452 34 18202569471147791307", "193927 3 18335148595693127058", "19784866 34 8790895072709231261", "19862831 5 16443063902439555640", "200 152 17458345225835163616", "20374829 77 18409444778140941631", "20645477 56 10015575112870745952", "20871999 31 17748827380325919164", "221357 26 13840269208138687647", "22393880 68 14923946777537014024", "23402539 116 18411134701748434333", "23402655 69 14129059205775709840", "23559900 14 18335133241085349705", "26918003 58 17275104998589771833", "2916195 48 7997962466860701486", "3004659 81 17168142330487551786", "312425 54 17561090167792892090", "314173 85 18411139125749456432", "3286 77 17632855356119714320", "339767 52 17822282479655102002", "351380 3 18186809071021745258", "4028521 119 10665231457925664336", "44062 13 18040712619523855595", "458136 41 9439140765884301341", "465052 167 18115608070083982083", "5104073 3 18200322133805075545", "5281201 14 13695878025369341054", "559249 180 18041554720222026595", "5924683 9 17132110265066982463", "59682541 52 14346337018318578843", "59755656 215 18337667508519294535", "602551 16 18411700972344695106", "76465 3 18341328993792672799", "7808743 9 10519688013167785898", "7970288 3 18261117417081362179", "8863177 126 17533518960697103803", "960060 61 15791728603276651298", "9709674 26 18191868040301491225" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41432, 10, -2 }, { 1216, 10, -2 }, { 206, 10, -2 }, { 142, 10, -2 }, { 386, 10, -2 }, { 107, 10, -2 }, { 12, 10, -2 }, { -765, 10, -2 }, { 28, 10, -2 }, { -106, 10, -2 }, { -24, 10, -2 }, { -2, 10, -2 }, { -3, 10, -1 }, { 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 { 87444, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2351, 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 { 11, 227, 225, 131, 89, 145, 199, 117, 110, 167, 161, 124, 133, 87, 45, 165, 219, 190, 204, 172, 116, 170, 164, 81, 122, 178, 224, 104, 132, 149, 176, 146, 223, 141, 108, 203, 54, 210, 15, 130, 160, 216, 222, 193, 114, 220, 73, 1, 85, 206, 76, 102, 57, 112, 214, 128, 72, 75, 109, 213, 142, 74, 186, 18, 9, 19, 181, 180, 174, 71, 184, 177, 25, 10, 79, 43, 82, 139, 105, 192, 196, 179, 195, 191, 201, 171, 95, 113, 215, 27, 136, 39, 62, 83, 202, 123, 91, 77, 13, 70, 97, 147, 106, 155, 127, 183, 6, 78, 40, 34, 189, 221, 153, 96, 226, 46, 88, 48, 129, 93, 31, 118, 30, 36, 41, 148, 156, 92, 20, 59, 28, 200, 50, 3, 99, 120, 162, 66, 22, 32, 212, 90, 168, 205, 21, 55, 53, 194, 185, 209, 197, 159, 175, 58, 138, 35, 68, 14, 26, 152, 151, 208, 158, 42, 218, 86, 211, 157, 115, 4, 140, 125, 126, 187, 121, 137, 17, 44, 100, 143, 228, 49, 98, 173, 63, 60, 64, 169, 229, 8, 5, 103, 188, 107, 198, 217, 65, 29, 52, 144, 135, 47, 37, 163, 166, 134, 56, 119, 16, 101, 67, 51, 80, 207, 154, 61, 33, 182, 111, 94, 150, 2, 7, 12, 69, 24, 23, 38, 84 } } } } }, 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 { "22", "1 -0.08", "10 0.27", "11 0.45", "13 0.66", "15 0.2", "16 0.04", "17 0.23", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "3 -0.57", "37 0.5", "38 0.15", "39 0.15", "4 -0.81", "40 0.15", "41 0.15", "5 -0.57", "6 0.06", "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 { 42, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 13 anion", "5 1 5 15 16 17 rings", "6 16 17 18 19 20 21 rings", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 21, 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 1 } } }