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Showing structure for CHEM028254: Prunitrin
5918474 -OEChem-09042105573D 54 57 0 1 0 0 0 0 0999 V2000 -4.0545 -0.4785 -0.3548 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5297 1.8007 -0.1572 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0380 0.2404 0.5133 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9644 -2.4316 0.7474 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0809 1.3239 -1.1525 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9497 -2.9802 -0.5089 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2404 2.1549 0.1591 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0278 -1.2497 -0.2431 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1990 -2.6791 -0.1829 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2958 -0.3143 0.2193 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6625 -0.0377 0.7602 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2889 -1.3625 0.0902 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7741 -1.5972 0.1738 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7933 1.1033 0.2319 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3163 0.7315 0.3596 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3533 -2.8300 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1707 1.6362 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4452 1.6603 -1.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5285 1.4449 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5895 1.2991 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0611 1.4913 -1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1442 1.2759 1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0504 1.1212 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6824 -0.2247 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1538 -0.2642 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8590 0.9321 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 2.1777 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8378 -1.4819 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2519 0.9180 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9367 -0.2963 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2310 -1.4935 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9320 -1.5901 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5428 -0.1178 1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6256 -1.3567 -0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0119 2.0432 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4589 -1.7437 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0812 0.5845 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8296 -3.7384 -0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5942 -2.7229 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5520 -0.5161 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6728 -2.4465 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0322 1.5134 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5389 -2.1642 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 1.8082 -2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0807 1.4412 2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4968 1.5105 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3491 1.1300 2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5215 3.2015 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8037 1.8495 0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7195 -2.4615 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8518 -3.3996 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0105 -1.4158 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6514 -2.2164 1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7556 -2.0890 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 40 1 0 0 0 0 4 12 1 0 0 0 0 4 41 1 0 0 0 0 5 14 1 0 0 0 0 5 42 1 0 0 0 0 6 16 1 0 0 0 0 6 43 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 24 2 0 0 0 0 9 28 1 0 0 0 0 9 51 1 0 0 0 0 10 30 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 19 22 2 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 27 48 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 31 50 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5918474 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 556 182 171 349 336 30 388 37 429 480 10 456 167 61 74 33 475 144 59 28 193 113 8 251 272 445 75 67 1 484 82 326 593 72 9 562 131 116 325 237 22 386 165 323 47 177 577 142 70 181 431 35 54 337 96 68 57 31 2 368 599 236 79 141 417 291 257 579 159 60 513 76 367 317 482 330 98 280 162 53 11 222 46 313 5 244 208 608 87 469 103 214 363 176 100 510 583 248 194 134 499 306 440 443 412 451 107 56 433 6 164 185 400 624 21 158 602 3 282 565 332 12 119 550 289 610 51 292 315 359 179 365 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 44 1 -0.56 10 -0.36 11 0.28 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.03 21 -0.15 22 -0.15 23 -0.01 24 0.47 25 0.09 26 0.08 27 -0.07 28 0.08 29 -0.15 3 -0.68 30 0.08 31 -0.15 32 0.28 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.45 6 -0.68 7 -0.16 8 -0.57 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 18 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 6 1 11 12 13 14 15 rings 6 17 18 19 20 21 22 rings 6 25 26 28 29 30 31 rings 6 7 23 24 25 26 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 5 > <PUBCHEM_CONFORMER_ID> 005A4F0A00000004 > <PUBCHEM_MMFF94_ENERGY> 117.0547 > <PUBCHEM_FEATURE_SELFOVERLAP> 91.453 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 16558749035752499008 10299344 5 18408608067346788604 10391435 84 18410283744194046954 10670039 82 9007062344543693127 10939801 23 18341332301112961846 11135609 99 18342176678945841502 11135926 11 18335692819774280575 11524674 6 17346598590998232671 11578080 2 16986572399434562194 117089 54 17628935434686651270 11963148 33 18334849477867341298 11991303 11 14129069144161742385 12082328 90 15430034331903051753 12643181 29 18411697678136323503 13685833 64 18409450267484017104 13782708 43 18041274379670713040 14294032 229 15431146956208922005 14394314 77 18410015403950254297 14556957 393 14996572737244929350 15021287 119 17822018618571822581 15142383 8 10087639300369151970 15183329 4 15791728620018605841 15352257 5 18410575088963450930 15361156 5 17968106329806217093 15419008 91 18263060215541793900 15510800 12 17895767308516098387 15728490 51 18413107269344268982 16110190 28 18341896320449871575 18603816 31 17774429586647705199 18608769 82 18412541025145546346 19841028 212 18263361383639454154 20028762 73 18343022181866038822 20105231 36 17458072573718162601 21033650 10 16660919977180194509 21130935 74 18268146466912025866 21150785 3 13912325685479889040 21197605 99 18340771528787392630 21267235 1 18342740681456653772 21623969 137 18060422399857812022 23522609 53 18046096854539837004 23559900 14 18342167925597491617 23569917 315 18340775828656791654 23576562 1 13913184477407902863 3004659 81 18333447655399932153 3178227 256 17775563140196558232 3383291 50 18041565862190983667 350125 39 18413106191233514228 4073 2 18188776170322229098 4325135 7 18410575076474122944 439807 62 18410857667836343201 4625314 4 18335421249535278468 5104073 3 18131349674589402016 5385378 56 13542471930117364436 54039377 194 18114188566339216243 54583773 228 18334864970172463788 59682541 35 18131061633482862728 5969126 39 17312818251775985532 999808 66 18187093888379824371 > <PUBCHEM_SHAPE_MULTIPOLES> 599.85 24.2 2.85 0.9 8.68 1.53 0.08 11.67 -3.01 -1.42 0.29 -0.71 -0.25 0.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 1311.322 > <PUBCHEM_SHAPE_VOLUME> 321.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028254: Prunitrin
