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Showing structure for CDB005625 (1-Ethyl-9H-carbazole)
12395959 -OEChem-12282221303D 28 30 0 0 0 0 0 0 0999 V2000 -0.0502 1.2884 0.2415 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8227 0.2284 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 -0.9249 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3158 -0.5255 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2198 0.2056 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 0.8602 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0397 1.4385 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7222 -2.1651 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8548 -1.0346 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5356 -1.2178 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5444 1.5907 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1191 -2.2038 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 2.0786 -0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7376 -0.5011 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7395 0.8825 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2235 2.2531 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4887 2.1698 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9437 1.2027 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1623 -3.0856 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9393 -1.1007 0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5505 -2.2969 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5466 2.6685 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6337 -3.1575 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0317 1.3897 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0361 2.9774 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5551 2.3672 -1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6789 -1.0316 -0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6839 1.4207 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 11 2 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 12 2 0 0 0 0 9 20 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 15 2 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12395959 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 0.03 10 -0.15 11 -0.15 12 -0.15 14 -0.15 15 -0.15 16 0.27 19 0.15 2 -0.15 20 0.15 21 0.15 22 0.15 23 0.15 27 0.15 28 0.15 5 -0.14 6 -0.15 7 0.14 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 cation 1 1 donor 1 13 hydrophobe 5 1 2 3 4 6 rings 6 2 3 5 8 9 12 rings 6 4 6 10 11 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 00BD25B700000001 > <PUBCHEM_MMFF94_ENERGY> 29.9858 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.625 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18337386037605468325 10967382 1 18411697720510873153 10980938 120 18413106164767423690 11132069 177 18411127048153584281 11471102 20 18339635638221649407 12932764 1 17459185183978137283 13140716 1 18339641139985020219 13380535 21 18412833486089457043 13380535 76 18336262439864270138 13897977 150 18411133636675627077 14144814 61 18340767048835218507 14325111 11 18411697677614045169 14415576 193 18409167705690436252 14576447 43 17914313926741394567 15196674 1 18411980256787630515 15219456 202 18410011014034494771 15375462 6 18409729556042630445 15442244 35 18124876750656744307 15536298 74 18271805705347867106 15775835 57 18271809055021431372 16945 1 18123469380068255611 17990270 104 18268429027624236682 18186145 218 18336546027642994149 19422 9 18272652316368879987 19591789 44 17183636927207730907 20645477 70 18341889646049633583 21267235 1 18341057324200340743 21501502 16 18341048536622958411 21524375 3 18335416932834377624 221490 88 18410019814227851146 2255824 54 18334577889372082754 22854114 111 18409449167734655168 2334 1 18411980277713821402 23366157 5 18114184095146496074 23402539 116 18200306757980748604 23463225 33 18339075995324467690 23552423 10 18337389344455927706 23559900 14 18268984298176080842 2748010 2 18411419505314197846 3071541 37 18408326596633169380 335352 9 17979917107802211439 449060 62 18412829100701078912 474 4 17968381242215181204 4990 188 17917724521331176876 5104073 3 18411418393445183283 53812653 166 18201430432514120936 57096353 35 18271236231291573021 58051976 378 18340767134544894308 7364860 26 18343019948297791838 8809292 202 18334862671362958667 9709674 26 18411702054323428487 > <PUBCHEM_SHAPE_MULTIPOLES> 303.71 6.32 2.32 0.7 1.95 0.31 -0.04 -2.02 -0.47 -1.53 -0.21 -0.22 -0.12 -0.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 678.146 > <PUBCHEM_SHAPE_VOLUME> 164.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005625 (1-Ethyl-9H-carbazole)
