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9.2896 -15.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8766 -14.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8711 -15.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0461 -15.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.2333 -0.5130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2583 -9.1965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6049 -15.9297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5726 -17.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9552 0.9879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 18.7094 -6.4058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 22.8291 -8.9892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 16.8512 -9.5355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2623 -14.5142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3767 -0.5130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0185 -8.7643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8017 -5.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7556 -11.4675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0914 3.5491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 6 5 1 6\n 6 7 1 0\n 6 8 1 0\n 8 9 2 0\n 7 10 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 12 14 2 0\n 13 15 1 0\n 15 16 1 0\n 15 17 2 0\n 16 18 1 0\n 18 19 1 0\n 18 20 1 0\n 16 21 1 1\n 21 22 1 0\n 22 23 1 0\n 22 24 2 0\n 23 25 1 6\n 23 26 1 0\n 26 27 1 0\n 27 28 1 0\n 28 29 1 0\n 29 30 2 0\n 30 31 1 0\n 31 27 2 0\n 25 32 1 0\n 33 32 1 0\n 32 34 2 0\n 33 35 1 6\n 33 36 1 0\n 36 37 1 6\n 36 38 1 0\n 38 39 1 0\n 35 40 1 0\n 40 41 1 0\n 40 42 2 0\n 41 43 1 1\n 43 44 1 0\n 41 45 1 0\n 45 46 1 0\n 46 47 1 0\n 46 48 2 0\n 47 49 1 0\n 47 50 1 0\n 50 51 1 0\n 49 52 1 0\n 52 53 1 0\n 52 54 2 0\n 53 55 1 6\n 53 56 1 0\n 55 57 1 0\n 57 58 2 0\n 58 59 1 0\n 59 60 2 0\n 60 61 1 0\n 61 57 1 0\n 56 62 1 0\n 62 63 1 0\n 62 64 2 0\n 63 65 1 0\n 63 66 1 0\n 66 67 1 0\n 67 68 1 0\n 67 69 2 0\n 68 70 1 0\n 70 71 1 0\n 71 72 1 0\n 71 73 2 0\n 68 74 1 0\n 51 74 1 0\n 74 75 1 1\n 65 76 1 0\n 76 77 1 0\n 77 78 1 0\n 77 79 1 6\n 72 80 1 0\n 72 81 2 0\n 80 82 1 0\n 82 83 2 0\n 78 84 1 0\n 78 82 1 0\n 84 85 1 0\n 85 86 1 0\n 85 87 2 0\n 86 88 1 6\n 86 89 1 0\n 89 90 1 0\n 90 91 1 0\n 91 92 1 0\n 92 93 1 0\n 88 94 1 0\n 94 95 1 0\n 94 96 2 0\n 95 97 1 6\n 95 98 1 0\n 98 99 1 0\n 99100 1 0\n100101 1 0\n 97102 1 0\n102103 2 0\n102104 1 0\n104105 1 1\n104106 1 0\n105107 1 0\n107108 1 0\n107109 2 0\n106110 1 0\n110111 1 0\n110112 2 0\n111113 1 0\n111114 1 0\n114115 1 0\n115116 1 0\n115117 2 0\n116118 1 0\n118119 1 0\n119120 1 0\n119121 2 0\n120122 1 0\n120123 1 6\n123124 1 0\n124125 1 0\n125126 1 0\n122127 1 0\n127128 1 0\n127129 2 0\n128130 1 0\n128131 1 0\n131132 1 0\n131133 1 1\n132134 1 0\n130135 1 0\n135136 1 0\n135137 2 0\n136138 1 0\n136139 1 6\n138140 1 0\n140141 1 0\n140142 2 0\n141143 1 0\n143144 1 0\n144145 1 0\n144146 2 0\n145147 1 0\n145148 1 0\n148149 1 1\n113150 1 0\n150148 1 0\n147151 1 0\n151152 1 0\n151153 2 0\n152154 1 6\n152155 1 0\n155156 1 0\n156157 1 0\n157158 1 0\n154159 1 0\n159160 2 0\n159161 1 0\n161162 1 0\n161163 1 0\n163164 1 0\n162165 1 0\n165166 1 0\n165167 2 0\n166168 1 0\n168169 1 0\n169170 1 0\n169171 2 0\n170172 1 0\n172173 1 0\n173174 1 0\n174175 1 0\n175170 1 0\n175176 1 0\n176177 1 0\n176178 2 0\n177179 1 1\n177180 1 0\n180181 1 6\n180164 1 0\n179182 1 0\n182183 1 0\n182184 2 0\n183185 1 0\n183186 1 0\n185187 1 0\n187223 1 0\n187188 2 0\n186189 1 0\n189190 1 0\n190191 1 0\n191192 1 0\n191193 1 1\n193194 1 0\n194195 1 0\n194196 2 0\n195197 1 0\n195198 2 0\n198199 1 0\n197200 1 0\n200201 2 0\n200202 1 0\n202203 1 0\n202204 1 1\n203205 1 6\n203206 1 0\n206207 1 0\n192208 1 0\n192209 2 0\n208210 1 0\n210211 1 0\n210212 1 0\n211213 1 6\n211214 1 0\n214215 1 0\n212216 2 0\n212217 1 0\n217218 1 0\n218219 1 0\n218220 2 0\n219221 1 0\n219222 2 0\n221223 1 0\n223224 1 0\n224225 1 6\n224226 1 0\n226227 1 0\n 78228 1 1\n170229 1 6\n223230 1 6\n210231 1 6\n 47232 1 1\n111233 1 6\n128234 1 1\n145235 1 1\n183236 1 1\n 63237 1 6\n161238 1 1\n 1 2 1 0\n 8239 1 0\n158240 1 0\n 68241 1 6\nM END\n> \nCHEMBL526744\n\n> \nNISIN", "standard_inchi": "InChI=1S/C142H227N43O37S7/c1-24-66(9)102(146)132(211)162-81(29-6)117(196)172-91-57-225-58-92(174-138(217)106(69(12)27-4)178-114(193)73(16)158-135(214)104(67(10)25-2)180-129(91)208)130(209)184-111-78(21)229-60-93(160-101(190)55-151-131(210)97-39-35-45-185(97)141(111)220)125(204)164-83(38-34-44-155-147)120(199)182-108-75(18)226-59-94(161-100(189)54-150-116(195)84(40-46-223-22)166-136(215)105(68(11)26-3)177-113(192)71(14)156-99(188)53-152-133(108)212)126(205)169-89(50-98(145)187)122(201)165-85(41-47-224-23)118(197)163-82(36-30-32-42-143)119(198)183-109-76(19)228-62-96-127(206)168-87(48-79-51-148-63-153-79)121(200)173-95(61-227-77(20)110(140(219)175-96)181-115(194)74(17)159-139(109)218)128(207)171-90(56-186)124(203)179-107(70(13)28-5)137(216)170-88(49-80-52-149-64-154-80)123(202)176-103(65(7)8)134(213)157-72(15)112(191)167-86(142(221)222)37-31-33-43-144/h29,51-52,63-71,75-78,82-97,102-111,155,186H,15-17,24-28,30-50,53-62,143-144,146-147H2,1-14,18-23H3,(H2,145,187)(H,148,153)(H,149,154)(H,150,195)(H,151,210)(H,152,212)(H,156,188)(H,157,213)(H,158,214)(H,159,218)(H,160,190)(H,161,189)(H,162,211)(H,163,197)(H,164,204)(H,165,201)(H,166,215)(H,167,191)(H,168,206)(H,169,205)(H,170,216)(H,171,207)(H,172,196)(H,173,200)(H,174,217)(H,175,219)(H,176,202)(H,177,192)(H,178,193)(H,179,203)(H,180,208)(H,181,194)(H,182,199)(H,183,198)(H,184,209)(H,221,222)/b81-29+/t66-,67-,68-,69-,70-,71-,75-,76-,77-,78-,82-,83-,84-,85-,86-,87+,88-,89-,90-,91+,92-,93-,94-,95-,96-,97-,102-,103-,104-,105-,106-,107-,108+,109+,110+,111+/m0/s1", "standard_inchi_key": "HZQRATOABKBXJZ-STTLGUQMSA-N"}, "molecule_synonyms": [{"molecule_synonym": "E234", "syn_type": "E_NUMBER", "synonyms": "E234"}], "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": "NISIN", "prodrug": -1, "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": null, "usan_stem_definition": null, "usan_substem": null, "usan_year": null, "veterinary": -1, "withdrawn_flag": false}