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Showing structure for FDB011138 (Methyl salicylate glucoside)
4405844 -OEChem-09042105103D 40 41 0 1 0 0 0 0 0999 V2000 -0.9312 -0.3466 -0.4574 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3901 0.2269 1.3958 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3350 1.1653 1.3507 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5677 -0.6616 -0.8755 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 1.9927 0.9284 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9512 -1.8156 -2.7691 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 1.6102 -1.3988 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8436 2.3510 0.4073 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3362 0.2085 1.0083 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3521 -0.0158 -0.5061 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9631 0.6943 1.4719 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1665 -0.8936 -0.9307 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8791 -0.2583 0.9684 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0671 -1.0051 -2.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4853 -0.5083 1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4899 0.0564 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5781 -1.8321 1.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5974 -0.7095 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6855 -2.5980 1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6953 -2.0368 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4077 1.4400 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0339 2.9359 -1.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5927 -0.7217 1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3309 0.9492 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9305 0.8035 2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2677 -1.9091 -0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0574 -1.2514 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9117 -0.0253 -2.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9620 -1.4619 -2.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1858 0.8287 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6012 -1.5214 -0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5309 1.8974 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1642 -1.4027 -2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8131 -2.2823 2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4084 -0.2987 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7645 -3.6298 1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5596 -2.6322 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 2.9201 -2.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5387 3.6274 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0049 3.2573 -2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 9 1 0 0 0 0 3 30 1 0 0 0 0 4 10 1 0 0 0 0 4 31 1 0 0 0 0 5 11 1 0 0 0 0 5 32 1 0 0 0 0 6 14 1 0 0 0 0 6 33 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 21 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4405844 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 458 361 294 483 484 238 472 89 492 511 7 861 669 725 31 35 411 523 525 606 592 599 488 391 138 354 862 254 102 180 14 60 839 626 436 509 451 267 55 281 81 874 58 693 146 273 531 774 92 485 158 176 249 51 4 461 288 269 761 283 236 809 118 307 705 422 24 345 316 33 400 2 475 441 5 730 8 573 697 3 47 406 271 155 334 145 152 122 260 644 304 680 224 148 474 144 72 162 749 26 233 410 37 368 105 540 395 165 823 154 121 856 69 28 98 240 437 447 76 80 166 123 605 13 633 748 82 38 251 713 429 347 112 19 362 49 534 168 131 25 616 214 10 290 364 192 32 629 27 519 132 771 266 22 801 439 41 189 252 513 877 687 169 332 90 456 841 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.56 14 0.28 15 0.08 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.63 22 0.28 3 -0.68 30 0.4 31 0.4 32 0.4 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.68 5 -0.68 6 -0.68 7 -0.43 8 -0.57 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 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 8 acceptor 6 1 9 10 11 12 13 rings 6 15 16 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00433A5400000001 > <PUBCHEM_MMFF94_ENERGY> 74.0186 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.047 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17242766249020503908 10366900 7 16588301644574366555 11759241 127 17024303239709686815 12236239 1 18201155469040211762 12553582 1 18118397350605625426 13134695 92 17677595502825917442 14022347 108 16916791846174006763 14115302 16 17489870410268112810 14250199 8 18187086148046825136 15342168 16 17605854717743395165 15375462 175 17203613700496044967 16752209 62 17418365896744431247 1813 80 18194967336295779854 18186145 218 17821446850517123731 19422 9 18342736321463442315 19786989 88 17822007678798963376 19930381 70 17750525163765852597 20645476 183 18272653480236672975 21486144 27 17676489466530687907 21639500 275 18113898286336404026 21781051 124 17560531689739098951 2255824 54 18333736810321473994 232386 152 17346301705241162746 23402539 116 18045498617656701666 23526113 38 16878772782605590962 23557571 272 16415196827631142424 23598291 2 18341619187189166256 238 59 17677870479137184590 312423 11 18413394232909362963 45790113 50 18261122824549877041 465052 167 18272939319485823019 474 4 18187649167025782200 6049 1 16732980890641629791 621550 5 16662350376813325682 6287921 2 17241630461561083494 77492 1 18272088288157089115 81228 2 14332865750204813826 90525 40 18059294249530654131 9981440 41 17621863719272094408 > <PUBCHEM_SHAPE_MULTIPOLES> 405.8 7.5 2.66 2.1 3.47 1.27 1.48 0.08 0.39 -4.25 0.34 1.84 -0.12 -1.81 > <PUBCHEM_SHAPE_SELFOVERLAP> 852.088 > <PUBCHEM_SHAPE_VOLUME> 226.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011138 (Methyl salicylate glucoside)
