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Showing structure for CHEM042451: vellosimine
3666703 -OEChem-03262308333D 42 46 0 1 0 0 0 0 0999 V2000 3.5157 2.3427 1.0625 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0951 -0.6390 -1.4279 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.0134 -1.6113 0.3666 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0056 0.8242 -1.0884 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3080 -0.2048 0.8399 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4336 -1.4355 -0.3381 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6053 1.0747 0.3306 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2306 -1.3012 0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 -1.0210 -1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4740 1.3075 -1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2516 -0.6998 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9653 -0.9270 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3996 0.3300 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5498 2.2430 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 0.4206 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5745 -0.8310 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1356 -0.8085 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7575 1.4245 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2991 -0.5161 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4317 -1.0763 0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0569 1.1679 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3865 -0.0636 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5643 1.3929 -1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7691 -0.0423 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3899 -2.4896 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8098 1.3502 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5746 -1.0619 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7138 -2.2595 1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7538 1.3964 -2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5819 2.2989 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9882 -0.4887 -2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -2.0932 -1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2721 3.0821 -0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9766 -2.5571 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1730 -1.2024 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5155 2.3897 -0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 -1.4452 1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7564 0.0995 1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2145 0.0339 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6909 -2.0351 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8169 1.9395 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4023 -0.2414 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 12 1 0 0 0 0 3 17 1 0 0 0 0 3 34 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 16 2 3 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3666703 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 4 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.57 10 0.18 11 -0.28 12 -0.33 13 -0.18 14 0.45 16 -0.29 17 -0.15 18 -0.15 19 0.14 2 -0.81 20 -0.15 21 -0.15 22 -0.15 3 0.03 33 0.06 34 0.27 35 0.15 36 0.15 4 0.27 40 0.15 41 0.15 42 0.15 5 0.14 6 0.45 7 0.06 9 0.41 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 19 hydrophobe 1 2 cation 1 3 cation 1 3 donor 5 3 12 13 15 17 rings 6 15 17 18 20 21 22 rings 6 2 4 6 10 12 13 rings 8 2 4 5 6 7 8 9 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0037F30F00000001 > <PUBCHEM_MMFF94_ENERGY> 56.9617 > <PUBCHEM_FEATURE_SELFOVERLAP> 46.203 > <PUBCHEM_SHAPE_FINGERPRINT> 10646746 165 18408606946402470365 10863032 1 18270961383359715792 10948715 1 18127126600940541784 11045977 3 18408040718972141025 11089746 13 18410847738415364677 12035758 1 18341601621521882434 12236239 1 16660369159939054759 12251169 10 18410571786207485807 12403259 415 18334293150483990949 12507557 5 18343582932436878569 12507560 40 18409447024556796785 12553582 1 16225759735814140389 12633257 1 18411408523367697906 12788726 201 14346062084872115029 128620 24 10663816373823715049 13134695 92 16701737138420360938 13140716 1 18335983163567839058 13224815 77 18113622304781101007 13583140 156 18187630385191650399 13675066 3 18335425694530673163 14178342 30 17896037818335832811 14289901 80 17704072885252155871 14341114 176 18411421708801277960 15142383 8 15140957302091852205 15196674 1 18336266825089137249 15209289 33 17676203567864470954 15238133 3 18338245851129362276 15527383 91 18408884040465118264 15536298 74 18410015467899801877 15788980 27 13901911094129836767 1601671 61 18336550412962904318 16945 1 18264750126416150534 17804303 29 18334579027089581647 1813 80 16298380279821457364 18785283 64 18338794641335302768 20691752 17 17458897253612904710 21033648 29 17559941148218974641 21041028 32 18272930492990698728 21267235 1 18041010526802561891 21421861 104 16879907422728488483 21452121 103 18342454872071964512 21521721 280 11747519214978897238 21637258 2 15864059958640660082 21756936 100 17695903711363914084 23402539 116 18411131429394948007 23558518 356 18048029959100072534 23559900 14 18129951069955135775 296302 2 15769773537596846447 3411729 13 18338236102329229072 350125 39 18335140890891569932 4340502 62 16630528440416147271 474 4 17917992788856034681 5104073 3 18336837480456403561 54040823 5 12324241667849506176 542803 24 13973962091076996315 633830 44 18130508540205156709 7495541 125 18333735727815453400 9999458 23 18334011701107882558 > <PUBCHEM_SHAPE_MULTIPOLES> 436.92 10.26 1.9 1.2 4.89 0.76 0.18 0.07 -3.38 -0.57 -0.25 -0.8 -0.02 0.81 > <PUBCHEM_SHAPE_SELFOVERLAP> 983.405 > <PUBCHEM_SHAPE_VOLUME> 228.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042451: vellosimine
