PC-Compounds ::= { { id { id cid 61372345 }, 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 { cl, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16 }, aid2 { 17, 10, 5, 8, 25, 10, 11, 28, 6, 9, 18, 7, 19, 20, 8, 21, 22, 23, 24, 10, 26, 27, 12, 13, 14, 15, 16, 29, 17, 30, 31, 32, 33, 17, 34 }, order { 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, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 9, 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 }, conformers { { x { { -58447, 10, -4 }, { 8591, 10, -4 }, { 45912, 10, -4 }, { -2303, 10, -4 }, { 33788, 10, -4 }, { 33893, 10, -4 }, { 48658, 10, -4 }, { 56085, 10, -4 }, { 21262, 10, -4 }, { 8581, 10, -4 }, { -15751, 10, -4 }, { -25607, 10, -4 }, { -19098, 10, -4 }, { -3881, 10, -3 }, { -22297, 10, -4 }, { -32301, 10, -4 }, { -42157, 10, -4 }, { 3485, 10, -3 }, { 29647, 10, -4 }, { 28289, 10, -4 }, { 51338, 10, -4 }, { 51018, 10, -4 }, { 63741, 10, -4 }, { 61029, 10, -4 }, { 48727, 10, -4 }, { 20519, 10, -4 }, { 21837, 10, -4 }, { -495, 10, -4 }, { -12098, 10, -4 }, { -46518, 10, -4 }, { -18262, 10, -4 }, { -15037, 10, -4 }, { -31149, 10, -4 }, { -34779, 10, -4 } }, y { { 1066, 10, -3 }, { 13195, 10, -4 }, { -7558, 10, -4 }, { -6876, 10, -4 }, { 739, 10, -4 }, { 6118, 10, -4 }, { 8121, 10, -4 }, { 273, 10, -4 }, { -7245, 10, -4 }, { 1112, 10, -4 }, { -2838, 10, -4 }, { -12096, 10, -4 }, { 10591, 10, -4 }, { -7924, 10, -4 }, { -26542, 10, -4 }, { 14764, 10, -4 }, { 5506, 10, -4 }, { 9085, 10, -4 }, { -1136, 10, -4 }, { 15464, 10, -4 }, { 18734, 10, -4 }, { 4479, 10, -4 }, { -6255, 10, -4 }, { 7165, 10, -4 }, { -9285, 10, -4 }, { -15862, 10, -4 }, { -11205, 10, -4 }, { -16789, 10, -4 }, { 18382, 10, -4 }, { -15118, 10, -4 }, { -30831, 10, -4 }, { -27785, 10, -4 }, { -32416, 10, -4 }, { 25259, 10, -4 } }, z { { 4024, 10, -4 }, { -8699, 10, -4 }, { -4739, 10, -4 }, { -3199, 10, -4 }, { -4215, 10, -4 }, { 10015, 10, -4 }, { 13087, 10, -4 }, { 2361, 10, -4 }, { -7453, 10, -4 }, { -6589, 10, -4 }, { -1439, 10, -4 }, { 1985, 10, -4 }, { -3174, 10, -4 }, { 3675, 10, -4 }, { 3909, 10, -4 }, { -1487, 10, -4 }, { 194, 10, -3 }, { -11281, 10, -4 }, { 1707, 10, -3 }, { 11037, 10, -4 }, { 1262, 10, -3 }, { 23142, 10, -4 }, { 6656, 10, -4 }, { -4587, 10, -4 }, { -14373, 10, -4 }, { -695, 10, -4 }, { -17669, 10, -4 }, { -1887, 10, -4 }, { -5817, 10, -4 }, { 6346, 10, -4 }, { -5324, 10, -4 }, { 12013, 10, -4 }, { 6589, 10, -4 }, { -2869, 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 "03A877B900000001" }, { 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 { 354573, 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 { 30446, 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 { "10014705 185 18131630097567591095", "11045977 3 18201437004167381584", "11089746 13 17632290168656941652", "11132069 177 18335140890458514095", "117890 112 17989489593499261737", "12236239 1 17168147840297440268", "12251169 10 18261112980252719429", "12507557 5 16415473895887017690", "12596602 18 17240771713010146792", "12616971 3 17022901285391131806", "12633257 1 18261114092649450533", "13533116 47 18200314295163244518", "13551218 46 17676762059394062210", "13668630 136 14201397158236281576", "13675066 3 18272370901653554470", "13760787 5 16225766345900879366", "14251718 22 9223228546677525194", "14341114 176 18412829092696856368", "15042514 8 18189344618704701291", "15375358 24 18201722846756697071", "15375462 189 16950554485324629592", "15537594 2 17240480304042917690", "16988056 13 11298930470384385786", "1813 80 16370730288334271670", "19050596 39 18113901597661217694", "19141452 34 18408041827258605511", "19489759 90 18413666916014061475", "200 152 16702299049054987023", "20279233 1 18202291298521013607", "204376 136 16630526254219446550", "20645477 56 18410857646693776933", "20645477 70 16988287469679810630", "21033648 29 17774992518719416210", "21065198 57 18342174488296287898", "212916 134 18410565172153055187", "21618674 25 18202565055689542951", "21637258 2 14996288058860782041", "22854114 59 17989205962564739958", "22959321 60 18130782404288666234", "23366157 5 17461729685586939340", "23402539 116 18412539921243967189", "23503953 91 18261110807162869348", "23557571 272 18202006576797076635", "23559900 14 18341620295892076678", "23622692 88 17967533476100790157", "26918003 58 18202282507139501642", "2916195 48 18130785629830639993", "351380 180 17988922271021148177", "351380 3 16732979821716928306", "3545911 37 18413110532933819006", "4214541 1 18410012151926456566", "474 4 14908183075150633860", "5104073 3 18115598178521111401", "5385378 56 18191874423018772571", "542803 24 17530969089936336174", "573450 72 18113615720063687603", "5924683 9 18200587137377126759" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33589, 10, -2 }, { 1272, 10, -2 }, { 169, 10, -2 }, { 93, 10, -2 }, { 579, 10, -2 }, { 84, 10, -2 }, { -11, 10, -2 }, { -298, 10, -2 }, { -311, 10, -2 }, { -18, 10, -1 }, { -16, 10, -2 }, { 75, 10, -2 }, { -11, 10, -2 }, { 71, 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 { 689607, 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 { 1953, 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, 22, 61, 74, 21, 95, 94, 82, 98, 31, 64, 75, 50, 27, 88, 42, 5, 13, 101, 91, 36, 20, 40, 68, 9, 37, 90, 87, 86, 4, 46, 26, 67, 12, 15, 100, 16, 89, 93, 66, 72, 85, 97, 53, 103, 45, 59, 43, 56, 17, 99, 25, 51, 81, 29, 84, 18, 30, 77, 78, 7, 19, 11, 44, 92, 76, 102, 52, 48, 65, 28, 23, 69, 55, 10, 63, 60, 2, 57, 6, 14, 104, 71, 3, 80, 33, 49, 70, 83, 24, 8, 38, 96, 35, 58, 79, 39, 32, 54, 47, 73, 41, 62, 34 } } } } }, 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 -0.18", "10 0.57", "11 0.12", "12 -0.14", "13 -0.15", "14 -0.15", "15 0.14", "16 -0.15", "17 0.18", "2 -0.57", "25 0.36", "28 0.37", "29 0.15", "3 -0.9", "30 0.15", "34 0.15", "4 -0.55", "5 0.27", "8 0.27", "9 0.06" } }, { 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 { 5, 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 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "5 3 5 6 7 8 rings", "6 11 12 13 14 16 17 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 } } }