PC-Compounds ::= { { id { id cid 70501849 }, 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, 50, 51, 52 }, element { o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 19, 20, 19, 5, 6, 9, 23, 7, 8, 10, 24, 7, 25, 26, 8, 27, 28, 29, 30, 31, 32, 11, 33, 34, 12, 13, 14, 35, 36, 15, 37, 16, 38, 39, 40, 41, 17, 42, 17, 43, 18, 19, 44, 45, 21, 46, 47, 22, 48, 49, 50, 51, 52 }, order { single, single, double, single, single, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, 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, 48, 49, 50, 51, 52 }, conformers { { x { { 55915, 10, -4 }, { 38555, 10, -4 }, { -49796, 10, -4 }, { -22237, 10, -4 }, { -40923, 10, -4 }, { -45957, 10, -4 }, { -26075, 10, -4 }, { -3112, 10, -3 }, { -6455, 10, -3 }, { -7474, 10, -4 }, { -73508, 10, -4 }, { -2144, 10, -4 }, { 765, 10, -4 }, { -88178, 10, -4 }, { 11424, 10, -4 }, { 14333, 10, -4 }, { 19661, 10, -4 }, { 34174, 10, -4 }, { 4279, 10, -3 }, { 65261, 10, -4 }, { 79302, 10, -4 }, { 89782, 10, -4 }, { -48043, 10, -4 }, { -24269, 10, -4 }, { -43323, 10, -4 }, { -42936, 10, -4 }, { -48221, 10, -4 }, { -51816, 10, -4 }, { -20111, 10, -4 }, { -23853, 10, -4 }, { -29245, 10, -4 }, { -28707, 10, -4 }, { -66385, 10, -4 }, { -67266, 10, -4 }, { -70921, 10, -4 }, { -72105, 10, -4 }, { -837, 10, -3 }, { -3231, 10, -4 }, { -90133, 10, -4 }, { -94456, 10, -4 }, { -9122, 10, -3 }, { 1546, 10, -3 }, { 20651, 10, -4 }, { 35684, 10, -4 }, { 37772, 10, -4 }, { 62923, 10, -4 }, { 64464, 10, -4 }, { 7986, 10, -3 }, { 81431, 10, -4 }, { 89646, 10, -4 }, { 88056, 10, -4 }, { 99771, 10, -4 } }, y { { -2592, 10, -4 }, { 11112, 10, -4 }, { 5295, 10, -4 }, { -3218, 10, -4 }, { 13765, 10, -4 }, { -9538, 10, -4 }, { 1165, 10, -3 }, { -11707, 10, -4 }, { 7239, 10, -4 }, { -5401, 10, -4 }, { 3524, 10, -4 }, { -2062, 10, -4 }, { -10739, 10, -4 }, { 5706, 10, -4 }, { -4065, 10, -4 }, { -12743, 10, -4 }, { -9405, 10, -4 }, { -11517, 10, -4 }, { 446, 10, -4 }, { 7848, 10, -4 }, { 288, 10, -3 }, { 13521, 10, -4 }, { 8761, 10, -4 }, { -6489, 10, -4 }, { 24398, 10, -4 }, { 11224, 10, -4 }, { -13455, 10, -4 }, { -15455, 10, -4 }, { 17474, 10, -4 }, { 15701, 10, -4 }, { -9265, 10, -4 }, { -22343, 10, -4 }, { 17772, 10, -4 }, { 1409, 10, -4 }, { 958, 10, -3 }, { -6973, 10, -4 }, { 2116, 10, -4 }, { -13384, 10, -4 }, { 16193, 10, -4 }, { 3004, 10, -4 }, { -452, 10, -4 }, { -14, 10, -2 }, { -16886, 10, -4 }, { -13799, 10, -4 }, { -2016, 10, -3 }, { 16607, 10, -4 }, { 10565, 10, -4 }, { -297, 10, -4 }, { -6066, 10, -4 }, { 16562, 10, -4 }, { 22397, 10, -4 }, { 9682, 10, -4 } }, z { { 3106, 10, -4 }, { -3438, 10, -4 }, { 891, 10, -4 }, { -6218, 10, -4 }, { -8325, 10, -4 }, { 68, 10, -4 }, { -5383, 10, -4 }, { 303, 10, -3 }, { -2558, 10, -4 }, { -3444, 10, -4 }, { 9208, 10, -4 }, { 9006, 10, -4 }, { -13354, 10, -4 }, { 5865, 10, -4 }, { 11549, 10, -4 }, { -10811, 10, -4 }, { 164, 10, -3 }, { 4345, 10, -4 }, { 804, 10, -4 }, { 192, 10, -4 }, { 3275, 10, -4 }, { 553, 10, -4 }, { 11171, 10, -4 }, { -16518, 10, -4 }, { -7119, 10, -4 }, { -18812, 10, -4 }, { -9932, 10, -4 }, { 7184, 10, -4 }, { -12517, 10, -4 }, { 4569, 10, -4 }, { 13561, 10, -4 }, { 1823, 10, -4 }, { -5046, 10, -4 }, { -11444, 10, -4 }, { 17973, 10, -4 }, { 11988, 10, -4 }, { 16867, 10, -4 }, { -23107, 10, -4 }, { 3406, 10, -4 }, { 14414, 10, -4 }, { -266, 10, -3 }, { 21281, 10, -4 }, { -18624, 10, -4 }, { 14967, 10, -4 }, { -1373, 10, -4 }, { 6356, 10, -4 }, { -10399, 10, -4 }, { 13756, 10, -4 }, { -2698, 10, -4 }, { -9962, 10, -4 }, { 6723, 10, -4 }, { 2848, 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 "0433C5D900000001" }, { 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 { 331782, 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 { 25372, 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 { "10 15 18186801374408448827", "10165383 225 17989487416209123511", "106641 1 15791734118072629644", "10883706 142 18260828198789487794", "11638347 137 15936405624904498032", "11724838 91 18333731334026999695", "12236239 1 18341889706653929002", "13073987 5 17749948843858274235", "13288520 33 10519985976038584095", "13540713 5 15911665423284082786", "13964095 4 13039187000756566417", "14123256 10 18131351903524115969", "14251764 18 17385439934708503700", "14251764 46 18060701688685632007", "14849402 71 17531537602157996844", "15048467 5 18413106160514751726", "15183329 4 13110966418231315526", "155225 1 18130788962123965984", "15690457 1 11674877805804347696", "15706992 2 18261966214725427068", "15716309 27 11818996283903916186", "17834072 8 12895069613631055125", "18006028 8 11458423535807754862", "18335252 98 18335144194011467139", "20281389 69 18260543421120251796", "20735858 18 15647052659801491842", "21033648 29 18269823372341645696", "21095123 145 17203326750406768487", "21150785 3 14548737305150749329", "21304303 172 10591771986853414899", "22224240 67 16153708726140406304", "23576562 1 16987418992537610053", "246663 6 10953458522536271617", "2838139 119 18410002256897385292", "28498 318 10879995752643502664", "29717793 49 11959726079914931411", "335352 9 16702300165461712361", "34797466 226 18412832364997511158", "3545911 37 18407758122987821502", "4073 2 17967818262614097522", "4325135 7 18334013891335572549", "4340502 62 18113338587447074211", "5104073 3 17532087181904131185", "5758199 1 17748543745444726594", "59682541 35 17385728014627939385", "59755656 215 11527952244749415525", "59755656 520 17821721771938840562", "9953998 17 17676206900685025155" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44101, 10, -2 }, { 246, 10, -1 }, { 135, 10, -2 }, { 1, 10, 0 }, { 1337, 10, -2 }, { 3, 10, -2 }, { -5, 10, -2 }, { 121, 10, -1 }, { 467, 10, -2 }, { 32, 10, -2 }, { -21, 10, -2 }, { -42, 10, -2 }, { -12, 10, -2 }, { 1, 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 { 891222, 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 { 2565, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 62, 20, 56, 53, 31, 25, 17, 63, 33, 64, 30, 24, 26, 29, 6, 40, 61, 45, 14, 39, 44, 60, 22, 21, 8, 55, 59, 9, 37, 57, 13, 49, 15, 36, 41, 35, 34, 46, 18, 58, 10, 43, 54, 52, 12, 38, 4, 47, 32, 5, 42, 3, 28, 50, 7, 27, 16, 51, 48, 2, 19, 11, 23 } } } } }, 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 { "16", "1 -0.43", "10 -0.14", "12 -0.15", "13 -0.15", "15 -0.15", "16 -0.15", "17 -0.14", "18 0.2", "19 0.66", "2 -0.57", "20 0.28", "37 0.15", "38 0.15", "4 0.14", "42 0.15", "43 0.15" } }, { 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 { 92, 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 { "5", "1 14 hydrophobe", "1 2 acceptor", "1 22 hydrophobe", "6 10 12 13 15 16 17 rings", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 22, 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 } } }