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Showing structure for BMDB0001931 (Gamma-CEHC)
133098 -OEChem-12242201063D 39 40 0 1 0 0 0 0 0999 V2000 -0.3665 0.4140 1.2174 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3734 -0.3578 -1.5086 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3766 -2.3881 -0.3081 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8217 -0.9398 -1.9676 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 1.3495 0.7207 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6817 2.6256 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3161 2.3057 -0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2228 0.6440 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1840 1.1517 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7951 0.2831 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2175 1.7223 1.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8585 -0.6224 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6191 -0.7849 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 0.9152 -1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8215 -1.0046 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2048 -0.1571 -0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 -1.7017 1.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7275 -1.3056 -0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7037 -2.1492 0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1369 3.1255 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 3.3356 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9301 3.1932 -1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 2.0554 -1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9995 1.3298 -0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6266 0.3640 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0998 2.2983 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5342 0.8461 2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6453 2.3314 2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0943 -1.3413 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5133 -0.4012 1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6877 1.5782 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4273 -1.2794 2.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -2.6427 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 -1.9150 2.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1904 -1.9454 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1302 -3.0794 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4929 -2.3417 -0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4701 0.3280 -2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9275 -2.8282 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 16 1 0 0 0 0 2 38 1 0 0 0 0 3 18 1 0 0 0 0 3 39 1 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 13 2 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 18 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 133098 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 8 5 11 24 19 18 3 4 21 16 15 13 10 9 1 14 22 2 23 6 7 12 20 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.36 10 0.08 12 0.06 13 -0.14 14 -0.15 15 -0.14 16 0.08 17 0.14 18 0.66 19 0.14 2 -0.53 3 -0.65 31 0.15 38 0.45 39 0.5 4 -0.57 5 0.28 7 0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 18 anion 6 1 5 6 7 9 10 rings 6 9 10 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 9 > <PUBCHEM_CONFORMER_ID> 000207EA00000008 > <PUBCHEM_MMFF94_ENERGY> 54.5948 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.608 > <PUBCHEM_SHAPE_FINGERPRINT> 10042902 136 17131269202452854215 11221954 11 12902702491717645630 11471102 22 13254804512012537996 11578080 2 18267278994149023752 11582403 64 16157352696416858548 11725454 13 15575831918740427204 12202030 40 17131274541255185094 12363563 72 17631720673521599183 12400797 292 18191587660346268631 12553582 1 18411419522916196731 12596599 1 18269284469139850982 12633257 1 14117525376018963903 12824470 246 18341614841114655881 12892183 10 13110960972255384927 13583140 156 16127235686010616826 14576447 43 18335986453803198142 14739800 52 10739010952130852718 14787075 74 18341056332469356632 16752209 62 18272075068812241311 16945 1 17896058610472926960 17349148 13 17894627042159525186 18186145 218 15575292990591644672 200 152 18041279876869980180 20157964 124 10375054916940901779 20291156 8 18341612650618142047 20388580 30 18268143331042411615 20671657 53 18335413604029047093 21452121 199 17916858157587004665 21634736 98 18337957920937845694 21713013 43 17969496199099417215 21731516 1 18342455971810159689 22112679 90 18340779143278878129 23402539 116 18187657860255587860 23419403 2 15219143642341077496 23503958 8 17917153779948565966 23559900 14 17489593320579910520 23598288 3 18045795480873440609 238 59 17386286617989788143 2748010 2 17465982593006264896 3323516 105 17896318206880905107 568465 68 15267349491602802508 57096353 35 18114478781426415070 603831 33 18188495674877675232 7970288 3 18200875179406747951 > <PUBCHEM_SHAPE_MULTIPOLES> 367.53 7.09 2.6 1.66 1.13 0.2 -0.21 -5.2 3.04 1.01 -0.18 0.45 -0.11 -1.98 > <PUBCHEM_SHAPE_SELFOVERLAP> 777.687 > <PUBCHEM_SHAPE_VOLUME> 207.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0001931 (Gamma-CEHC)
