PC-Compounds ::= { { id { id cid 65056130 }, 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 }, element { s, o, o, n, n, 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 } }, 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, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 13, 15, 12, 34, 12, 9, 10, 11, 13, 16, 7, 8, 12, 21, 9, 22, 23, 10, 24, 25, 26, 27, 28, 29, 13, 14, 30, 31, 32, 33, 16, 17, 18, 19, 35, 20, 36, 20, 37, 38 }, 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, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 4, top 13, bottom 14, 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 }, conformers { { x { { -21956, 10, -4 }, { 53989, 10, -4 }, { 51713, 10, -4 }, { 11757, 10, -4 }, { -17436, 10, -4 }, { 37401, 10, -4 }, { 24189, 10, -4 }, { 36232, 10, -4 }, { 12496, 10, -4 }, { 24141, 10, -4 }, { 228, 10, -4 }, { 48322, 10, -4 }, { -12694, 10, -4 }, { -191, 10, -4 }, { -33521, 10, -4 }, { -29379, 10, -4 }, { -45401, 10, -4 }, { -37433, 10, -4 }, { -53186, 10, -4 }, { -49272, 10, -4 }, { 39939, 10, -4 }, { 24739, 10, -4 }, { 22346, 10, -4 }, { 35279, 10, -4 }, { 45379, 10, -4 }, { 13536, 10, -4 }, { 3521, 10, -4 }, { 2402, 10, -3 }, { 25753, 10, -4 }, { 1509, 10, -4 }, { 973, 10, -4 }, { 7334, 10, -4 }, { -9892, 10, -4 }, { 61169, 10, -4 }, { -48519, 10, -4 }, { -3447, 10, -3 }, { -6242, 10, -3 }, { -55455, 10, -4 } }, y { { 8539, 10, -4 }, { -19147, 10, -4 }, { -13021, 10, -4 }, { 9788, 10, -4 }, { 4413, 10, -4 }, { -3293, 10, -4 }, { -10965, 10, -4 }, { 9237, 10, -4 }, { -1849, 10, -4 }, { 1768, 10, -3 }, { 18127, 10, -4 }, { -12146, 10, -4 }, { 10219, 10, -4 }, { 30273, 10, -4 }, { -817, 10, -4 }, { -196, 10, -3 }, { -672, 10, -3 }, { -9276, 10, -4 }, { -13904, 10, -4 }, { -15179, 10, -4 }, { -143, 10, -4 }, { -19327, 10, -4 }, { -15409, 10, -4 }, { 6531, 10, -4 }, { 15236, 10, -4 }, { 1297, 10, -4 }, { -8085, 10, -4 }, { 26006, 10, -4 }, { 21858, 10, -4 }, { 22066, 10, -4 }, { 27428, 10, -4 }, { 37813, 10, -4 }, { 35338, 10, -4 }, { -25027, 10, -4 }, { -5767, 10, -4 }, { -10335, 10, -4 }, { -18552, 10, -4 }, { -20805, 10, -4 } }, z { { 16109, 10, -4 }, { 9001, 10, -4 }, { -12837, 10, -4 }, { -1098, 10, -4 }, { -8946, 10, -4 }, { 402, 10, -3 }, { 408, 10, -3 }, { -4636, 10, -4 }, { 7844, 10, -4 }, { -569, 10, -4 }, { 2299, 10, -4 }, { -1129, 10, -4 }, { 1827, 10, -4 }, { -7, 10, -1 }, { 7389, 10, -4 }, { -5916, 10, -4 }, { 11991, 10, -4 }, { -14913, 10, -4 }, { 2883, 10, -4 }, { -104, 10, -2 }, { 14229, 10, -4 }, { 11159, 10, -4 }, { -5796, 10, -4 }, { -1524, 10, -3 }, { -3793, 10, -4 }, { 18315, 10, -4 }, { 7161, 10, -4 }, { -7664, 10, -4 }, { 9456, 10, -4 }, { 12493, 10, -4 }, { -17527, 10, -4 }, { -448, 10, -3 }, { -6184, 10, -4 }, { 5824, 10, -4 }, { 22347, 10, -4 }, { -2531, 10, -3 }, { 6239, 10, -4 }, { -17341, 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 "03E0AD8200000002" }, { 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 { 33167, 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 { 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 { "10319926 262 15554184600468060325", "11046707 91 18343298137176121736", "11578080 2 17987213660634430913", "12236239 1 18130793390841461273", "12363563 72 18333454231089723120", "12553582 1 18408315575441386251", "12596602 18 14908176460680140638", "12633257 1 14908174291726300591", "12788726 201 17972585594507831417", "12892183 10 15195294096577469884", "13009979 54 18059306412741205041", "13533116 47 18200030797667907145", "13544653 18 18334575754409248885", "13551218 46 17917998252218511591", "13583140 156 15697710398676927328", "13675066 3 14333134065491100368", "13862211 1 18408600349322518162", "13955234 65 18124033695922199376", "14178342 30 17416984845209078337", "1420 369 18272089396359001494", "14528608 73 12251902615835635498", "14576447 43 18334858290917958866", "14767858 380 18188789322498676236", "14848178 96 8213844973826459270", "15188451 53 16486681576617544343", "17539 30 18116987797693826029", "17780758 139 17632576002788204762", "17870717 6 16660361489755321955", "1813 80 18341343244125272948", "18222031 100 18411131450589897664", "19377110 9 17846492677906174552", "193927 3 18413396435832070050", "19784866 140 18040714749120226833", "19784866 240 18412265064759209287", "200 152 18407759231152804505", "20028762 73 18131066056461427534", "20112054 13 11095883769672083777", "20388580 30 18260270775989822540", "20645477 70 18114461278928638616", "20871999 31 16008464326795964109", "21033650 10 16009299916651821101", "21267235 1 18411145735498429107", "21637258 2 18202273723905221699", "22646028 28 18342176669617369840", "22950370 63 18412268341165102333", "23366157 5 17127598028324203521", "23402539 116 18335421223058287642", "23402655 69 11386367049697134096", "235170 7 16370720413772090478", "23559900 14 16950281848926448668", "23596394 208 17313096458371799314", "2767999 5 8574712381932049598", "2838139 119 12179841714841863942", "2871803 45 18040992951342413752", "2916195 48 10809635825996767718", "312423 11 18339936973148716400", "314194 84 18339645641110863019", "3286 77 17846493747004845568", "3472631 163 12396295959158297491", "34797466 226 16009039431185235831", "351380 3 18413671309412625622", "3737641 26 17986399897253960342", "4259306 186 18186519882452601746", "46194498 28 17023746874114970213", "465052 167 18341620355478468711", "5104073 3 18130791174216512969", "559249 180 18272369742402716075", "573450 72 17489595601650169273", "5924683 9 14261053420801448141", "59682541 52 14057266559649079762", "602551 16 16271643493975568711", "76465 3 18409444752898593640", "7970288 3 18410289194666697314" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39374, 10, -2 }, { 1215, 10, -2 }, { 224, 10, -2 }, { 128, 10, -2 }, { 287, 10, -2 }, { 109, 10, -2 }, { 3, 10, -2 }, { -975, 10, -2 }, { -65, 10, -2 }, { 128, 10, -2 }, { -36, 10, -2 }, { -94, 10, -2 }, { -14, 10, -2 }, { -79, 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 { 828415, 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 { 2234, 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 { 2, 101, 100, 82, 121, 98, 95, 123, 26, 132, 106, 63, 122, 118, 50, 96, 71, 85, 97, 129, 115, 66, 77, 93, 89, 79, 57, 40, 31, 130, 131, 35, 88, 53, 86, 133, 78, 113, 47, 120, 90, 67, 21, 116, 80, 19, 125, 107, 69, 18, 110, 126, 60, 58, 83, 55, 61, 94, 109, 43, 36, 30, 44, 103, 108, 65, 104, 81, 23, 87, 45, 37, 72, 124, 54, 15, 3, 10, 42, 64, 49, 102, 62, 9, 75, 99, 14, 92, 52, 91, 84, 76, 56, 117, 8, 28, 51, 11, 25, 105, 13, 39, 29, 38, 74, 41, 119, 48, 128, 34, 68, 114, 73, 22, 112, 12, 33, 32, 127, 20, 16, 7, 46, 4, 24, 17, 5, 59, 111, 6, 1, 70, 27 } } } } }, 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", "12 0.66", "13 0.2", "15 0.04", "16 0.23", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "3 -0.57", "34 0.5", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.81", "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 12 anion", "5 1 5 13 15 16 rings", "6 15 16 17 18 19 20 rings", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 20, 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 } } }