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Showing structure for CHEM025949: Calenduladiol
461835 -OEChem-03252316593D 82 86 0 1 0 0 0 0 0999 V2000 -3.7964 3.5169 -0.3883 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8869 -1.1659 -0.7105 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9644 0.8974 -0.3715 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5154 0.9229 0.3090 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1847 -0.5018 0.1286 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8154 -0.2444 0.3247 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7332 -0.6125 0.5001 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2814 -0.2225 -0.1605 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9528 1.1357 0.1633 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4838 0.5204 -0.2996 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7099 2.2747 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 1.9973 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2970 -1.6217 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1383 -1.6129 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2104 2.2371 -0.6161 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9046 1.9120 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2932 -1.2543 0.3740 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0567 0.4428 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 -1.9876 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3810 0.8574 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8655 0.6308 -1.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4004 1.3052 1.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6673 -0.5862 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9696 -0.5562 2.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4727 -0.9824 -0.7692 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7970 -2.1096 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0256 1.4761 1.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2215 -2.5958 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6980 0.8109 1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6352 1.4487 -1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3934 -2.6136 -1.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0148 -3.7189 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 -0.6935 -0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8506 -0.0453 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2655 -0.3266 -1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2153 0.3466 -1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 3.0303 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6367 2.6797 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 3.0030 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3799 1.9160 -1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2569 -1.5545 1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7183 -2.6059 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 -1.9510 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6872 -2.3593 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3015 2.0580 -1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4189 2.6859 -0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0532 2.1796 1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1522 -1.3665 1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9265 -2.1642 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8706 -2.8048 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4298 0.9072 -1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1226 1.5598 0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 1.4377 -2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3626 -0.3041 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8431 0.5782 -2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 1.4446 2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1039 2.2631 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 0.5611 2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2237 -0.5653 1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3243 -1.0931 -0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8254 -1.1579 2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1639 0.4532 2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1255 -0.9553 2.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1950 -1.0904 -1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1899 -2.1578 1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0783 -3.0721 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0401 1.6372 2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6016 2.3952 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5149 0.6957 2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7856 0.9142 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3229 1.7669 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 0.0535 1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5011 2.4871 -1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7125 1.3032 -1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1577 1.3305 -2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7254 3.4703 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0850 -2.0500 -1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2701 -2.0598 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5092 -2.2084 -2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5157 -3.6392 -2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9622 -4.6872 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8927 -3.6981 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 76 1 0 0 0 0 2 25 1 0 0 0 0 2 77 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 35 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 27 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 23 1 0 0 0 0 17 28 1 0 0 0 0 17 48 1 0 0 0 0 18 25 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 26 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 461835 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.68 15 0.28 17 0.14 2 -0.68 25 0.28 28 -0.28 31 0.14 32 -0.3 76 0.4 77 0.4 81 0.15 82 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 3 18 29 30 hydrophobe 5 8 9 17 20 23 rings 6 3 4 5 6 13 14 rings 6 3 6 8 9 11 15 rings 6 4 5 7 10 12 16 rings 6 7 10 18 19 25 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 11 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 00070C0B00000001 > <PUBCHEM_MMFF94_ENERGY> 159.1669 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.84 > <PUBCHEM_SHAPE_FINGERPRINT> 10369192 42 17411877846296947528 10462674 125 14326607592128803054 10595046 47 18334860532626948526 10675989 125 17040346918636417885 11135609 12 17896333587369860643 11513181 2 18272369758781869679 11524674 6 16917067755073647167 11552529 35 18131348644203029347 11578080 2 16734939031162931487 117089 54 17901960956464093299 12107183 9 17758108198840426449 12236239 1 18060140916307386992 12633257 1 17631745958278855547 12788726 201 18261946453032486979 13224815 77 17458339723876575329 13583140 156 17560790069990356099 13690498 29 18411698824776709839 13782708 43 17560801082229078766 14341114 176 18411985749781783297 14347332 77 18340201985837151751 14790565 3 18334582317330091708 14856354 85 18342746216935970407 14955137 171 17847062207464747264 15082195 135 17970073459910275388 15183329 4 18335987497764814654 15196674 1 18336265652468145828 15250474 111 18261661593611374210 15361156 5 18260842526045935294 15484559 13 14140540035457215911 15788980 27 18186804655747716568 15799311 1 18339940228818076054 16087824 20 18409164387110460213 17349148 13 17749387121869912605 17492 89 18194402432068974027 17844677 252 18411424990320049476 17857418 61 18410571811956119167 1813 80 17312824874557163157 18393751 57 16547460598988854177 18608769 82 18411418453748752336 20511986 3 17604417519118355333 21033648 29 15554441860398148627 21236236 1 18411983572254755499 21267235 1 18335988649190817355 22393880 68 18335134263561508896 23522609 53 18122939553088146788 23559900 14 18340198695887272577 24771293 8 18262516018101090284 3004659 81 18261114050532921790 335352 9 18410009915250874037 350125 39 18410857655463390993 3633792 109 18338227147696658373 4073 2 18260834842729731834 4325135 7 18260832587961078356 44062 13 18342175557463719287 497634 4 18412547604719257677 5104073 3 18342454829348983098 59755656 215 18409445869347653527 7495541 125 17775002423182947752 > <PUBCHEM_SHAPE_MULTIPOLES> 646.81 14.4 3.27 1.36 9.35 0.78 -0.14 3.46 2.06 -3.62 0.35 0.17 -0.09 -0.48 > <PUBCHEM_SHAPE_SELFOVERLAP> 1365.386 > <PUBCHEM_SHAPE_VOLUME> 362.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025949: Calenduladiol
