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Showing structure for CHEM023777: Glaucine
10145 -OEChem-03252317523D 51 54 0 1 0 0 0 0 0999 V2000 -0.3078 -2.7739 -0.1623 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9402 -3.2894 -0.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 1.0733 -0.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 -1.4849 0.6349 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2452 3.0922 -0.2557 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.1870 2.1238 0.1328 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6504 0.6655 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0819 2.2938 -0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0255 0.3600 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4850 2.8012 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6839 -0.3722 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0545 1.4558 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1419 1.2799 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 -0.0266 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1429 -1.7011 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4435 -0.9733 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8499 4.4807 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5061 -1.9982 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 1.6343 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7728 -0.9376 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4839 0.7094 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 -0.5734 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 -3.1997 -1.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1353 -3.9648 1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3695 1.6319 1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5918 -2.3068 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9206 2.2929 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5021 3.2960 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1527 2.1745 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2448 3.5665 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3045 2.8052 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4514 1.5394 -0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8887 1.1934 0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5048 -1.2105 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0242 4.7899 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 4.6396 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 5.1659 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7835 2.6377 -0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5594 -1.9323 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 -3.6549 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 -3.9521 -1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3176 -2.3652 -2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1981 -4.0164 1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4713 -4.9832 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9035 -3.4601 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3246 0.9161 1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8547 2.5578 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4182 1.8626 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7937 -2.9104 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3393 -2.9781 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0730 -1.6952 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 21 1 0 0 0 0 3 25 1 0 0 0 0 4 22 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10145 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.36 10 0.27 12 0.14 13 -0.14 15 0.08 16 -0.15 17 0.27 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.08 23 0.28 24 0.28 25 0.28 26 0.28 3 -0.36 34 0.15 38 0.15 39 0.15 4 -0.36 5 -0.81 6 0.41 7 -0.14 8 0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 6 13 14 19 20 21 22 rings 6 5 6 7 9 10 12 rings 6 6 7 8 11 13 14 rings 6 7 9 11 15 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 000027A100000001 > <PUBCHEM_MMFF94_ENERGY> 123.1387 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.772 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18269816723901180800 10411042 1 17977949308464678443 10616163 171 18410859901398776046 10906281 52 18340218444552587765 10967382 1 18194121815758194325 1100329 8 18337673005570836305 11370993 70 18195802964504972993 11513181 2 18130788949671828430 11578080 2 17631156649362124376 12173636 292 18411976927829553196 12293681 4 17898857017615426170 12422481 6 18267891439943049627 12553582 1 17907577282810492790 12788726 201 18189611820840410522 13140716 1 18410580617024204475 13583140 156 17774992536205305104 138480 1 16608570862559937345 14081887 123 18269823363256092072 14178342 30 18336815490350597464 14790565 3 17761220916670343764 14866123 147 18264767645203324339 15042514 8 18408891745836777603 15196674 1 18410292488705185248 15256400 18 18339079264074161228 15442244 35 18408603630666430384 16087824 20 18410012170340676293 16110190 28 17974834087755894490 16945 1 18339089172758885573 17492 89 18408887377750296050 19591789 44 17976824185666724439 20510252 161 18271807886796206097 20775438 99 16329583569931928223 21033648 29 17774713285636538954 21267235 1 18192157211838938834 21796203 349 17468788601913382458 21859007 373 17535728721402946604 22182313 1 18129121028838901334 2334 1 18194968663228982461 23558518 356 18261398840649677458 23559900 14 18343018862019121664 25147074 1 18040434391832103328 2748010 2 18268991063118362943 3091708 16 9129909692045960665 335352 9 18266178318631537524 34934 24 18334568075287012600 350125 39 18122348973767820241 352729 6 18411987944615670645 463206 1 17687184605139792138 484989 97 18046055224312626887 5104073 3 18410291389657814544 5309563 4 17832712639808389323 532947 4 17548135524299117111 79837 15 18338522911322259041 9709674 26 18412829075258407350 > <PUBCHEM_SHAPE_MULTIPOLES> 506.61 8.58 5.11 0.86 9.46 0.48 0.03 -0.6 -1.73 -4.84 0 0.15 0.37 0.67 > <PUBCHEM_SHAPE_SELFOVERLAP> 1104.542 > <PUBCHEM_SHAPE_VOLUME> 277.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023777: Glaucine
