PC-Compounds ::= { { id { id cid 54686950 }, 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 }, element { o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 18, 19, 19, 19, 20, 20, 20, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 16, 44, 17, 21, 23, 49, 8, 14, 17, 21, 22, 45, 22, 25, 9, 10, 11, 27, 28, 12, 16, 13, 29, 30, 13, 31, 32, 33, 34, 15, 35, 36, 19, 20, 37, 18, 18, 21, 38, 39, 40, 41, 42, 43, 23, 24, 26, 46, 26, 47, 48 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, 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, double, single, double, 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, 48, 49 }, conformers { { x { { -2894, 10, -4 }, { -47, 10, -3 }, { 15772, 10, -4 }, { 35821, 10, -4 }, { -20712, 10, -4 }, { 21503, 10, -4 }, { 41762, 10, -4 }, { -28149, 10, -4 }, { -42596, 10, -4 }, { -22575, 10, -4 }, { -491, 10, -2 }, { -30574, 10, -4 }, { -45696, 10, -4 }, { -26981, 10, -4 }, { -26627, 10, -4 }, { -8519, 10, -4 }, { -7327, 10, -4 }, { -1173, 10, -4 }, { -34071, 10, -4 }, { -32694, 10, -4 }, { 12942, 10, -4 }, { 35642, 10, -4 }, { 42346, 10, -4 }, { 56226, 10, -4 }, { 55259, 10, -4 }, { 62882, 10, -4 }, { -48502, 10, -4 }, { -43333, 10, -4 }, { -59963, 10, -4 }, { -45612, 10, -4 }, { -27303, 10, -4 }, { -28419, 10, -4 }, { -50555, 10, -4 }, { -49536, 10, -4 }, { -37224, 10, -4 }, { -21128, 10, -4 }, { -16409, 10, -4 }, { -29253, 10, -4 }, { -34262, 10, -4 }, { -4445, 10, -3 }, { -32199, 10, -4 }, { -27254, 10, -4 }, { -43198, 10, -4 }, { 6475, 10, -4 }, { 17372, 10, -4 }, { 6197, 10, -3 }, { 59968, 10, -4 }, { 73695, 10, -4 }, { 42343, 10, -4 } }, y { { 28904, 10, -4 }, { -18138, 10, -4 }, { 11444, 10, -4 }, { -9967, 10, -4 }, { -7873, 10, -4 }, { 1177, 10, -4 }, { 5481, 10, -4 }, { 3969, 10, -4 }, { 2929, 10, -4 }, { 15904, 10, -4 }, { 16276, 10, -4 }, { 28774, 10, -4 }, { 26789, 10, -4 }, { -20726, 10, -4 }, { -30428, 10, -4 }, { 1646, 10, -3 }, { -7983, 10, -4 }, { 5296, 10, -4 }, { -24406, 10, -4 }, { -44002, 10, -4 }, { 6372, 10, -4 }, { 54, 10, -3 }, { -5096, 10, -4 }, { -5698, 10, -4 }, { 4721, 10, -4 }, { -718, 10, -4 }, { -1906, 10, -4 }, { -3105, 10, -4 }, { 15024, 10, -4 }, { 1958, 10, -3 }, { 34793, 10, -4 }, { 34627, 10, -4 }, { 36292, 10, -4 }, { 23692, 10, -4 }, { -20032, 10, -4 }, { -25073, 10, -4 }, { -32528, 10, -4 }, { -15268, 10, -4 }, { -31461, 10, -4 }, { -22028, 10, -4 }, { -509, 10, -2 }, { -48556, 10, -4 }, { -43002, 10, -4 }, { 28041, 10, -4 }, { -2635, 10, -4 }, { -10018, 10, -4 }, { 8741, 10, -4 }, { -1082, 10, -4 }, { -1345, 10, -3 } }, z { { -5082, 10, -4 }, { -2277, 10, -4 }, { -18857, 10, -4 }, { 22629, 10, -4 }, { 3135, 10, -4 }, { 1548, 10, -4 }, { -9974, 10, -4 }, { 4222, 10, -4 }, { 8782, 10, -4 }, { 1132, 10, -4 }, { 12381, 10, -4 }, { 1237, 10, -4 }, { 1994, 10, -4 }, { 6265, 10, -4 }, { -5596, 10, -4 }, { -2785, 10, -4 }, { -1028, 10, -4 }, { -3994, 10, -4 }, { -17518, 10, -4 }, { -197, 10, -3 }, { -8041, 10, -4 }, { 1021, 10, -4 }, { 11758, 10, -4 }, { 11174, 10, -4 }, { -10185, 10, -4 }, { 28, 10, -4 }, { 905, 10, -4 }, { 17899, 10, -4 }, { 131, 10, -2 }, { 2225, 10, -3 }, { 9816, 10, -4 }, { -7789, 10, -4 }, { 4474, 10, -4 }, { -7809, 10, -4 }, { 9908, 10, -4 }, { 1448, 10, -3 }, { -884, 10, -3 }, { -21131, 10, -4 }, { -25899, 10, -4 }, { -1495, 10, -3 }, { -10462, 10, -4 }, { 6372, 10, -4 }, { 97, 10, -3 }, { -744, 10, -3 }, { 10039, 10, -4 }, { 19322, 10, -4 }, { -19095, 10, -4 }, { -646, 10, -4 }, { 28949, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034274E600000001" }, { 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 { 654173, 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 { 50773, 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 { "10062212 137 18261114109913644019", "10369192 42 17197112460820992088", "10411042 1 18051978322946813487", "11045977 3 17917705807889915752", "11545043 162 17775005721802642802", "11552529 35 18131068268342411682", "12107183 9 16958151878850440368", "12236239 1 17894639132255508412", "12597179 24 17988646233673559871", "12616971 3 17676206866900143492", "12633257 1 18343301457465702568", "12788726 201 18264775543711393986", "13004483 165 17984417718639239751", "13052359 8 18411698777595080511", "13140716 1 18197508526720971089", "13540713 5 18121515797589086869", "13583140 156 17060334141420868390", "13782708 43 17775291599485206094", "14294032 229 18343304726737537985", "14844126 61 18338518642167549483", "14866123 147 18410573994153505251", "15042514 8 18339369660051503531", "15131766 46 15866636247280658525", "15250474 111 18261662736668630946", "15348495 7 18130781279255291416", "15420108 30 18195802960963886201", "15484559 13 14935992717724951102", "15537594 2 17894633626260188810", "16087824 20 18411983560614422295", "16728300 4 17749947731625483627", "19377110 9 17822282501652392528", "20511986 3 17895186693093337720", "20554085 129 17984689036092369617", "20600515 1 18201734945680219284", "21033648 29 18198610043429334680", "21236236 1 18343018912920562311", "21424621 283 17487633931167541857", "21703447 108 17982159329612304665", "23366157 5 17899987328148083629", "23557571 272 17988371437254813111", "23559900 14 18129678396030631060", "23598288 3 18189356700083142607", "23728640 28 18410015433872529147", "25147074 1 18115881843614449956", "508706 21 18273221910510732062", "5104073 3 18341047519095803896", "5364581 5 18128522959523658288", "5924683 9 18341607161275540647", "59755656 520 18269833129731855877", "6669772 16 18128824032425331103", "7226269 152 18130510734306321441", "7471813 234 18051967310038185151", "7970288 3 18123187080796610174", "9862522 239 18189047595571715821", "9981440 41 18194409883979443809" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49665, 10, -2 }, { 1253, 10, -2 }, { 371, 10, -2 }, { 134, 10, -2 }, { 1765, 10, -2 }, { 28, 10, -1 }, { -7, 10, -2 }, { -77, 10, -2 }, { -255, 10, -2 }, { -785, 10, -2 }, { 6, 10, -1 }, { 81, 10, -2 }, { 24, 10, -2 }, { -188, 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 { 1062084, 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 { 272, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 25, 26, 27, 29, 15, 28, 21, 6, 24, 22, 17, 18, 14, 9, 3, 30, 8, 23, 20, 19, 2, 5, 4, 12, 7, 11, 13, 10 } } } } }, 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 { "27", "1 -0.53", "10 -0.14", "12 0.14", "14 0.3", "16 0.08", "17 0.62", "18 0.03", "2 -0.57", "21 0.62", "22 0.43", "23 0.08", "24 -0.15", "25 0.16", "26 -0.15", "3 -0.57", "4 -0.53", "44 0.45", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.45", "5 -0.47", "6 -0.55", "7 -0.62", "8 -0.03", "9 0.14" } }, { 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 { 58, 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 { "10", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 6 donor", "1 7 acceptor", "3 15 19 20 hydrophobe", "6 5 8 10 16 17 18 rings", "6 7 22 23 24 25 26 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 26, 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 60 } } }