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Showing structure for T3D0819: Sphondin
108104 -OEChem-10012102493D 24 26 0 0 0 0 0 0 0999 V2000 2.6135 1.3665 -0.1186 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0617 0.9367 0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9584 -1.5254 -0.3449 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3403 0.7358 0.2033 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3714 1.1096 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7916 0.3217 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5961 0.4599 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 -1.0712 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -0.9227 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5606 -1.6795 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6745 2.4939 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9202 -1.8579 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0450 2.5950 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1098 -1.2616 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2414 0.2014 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6019 -1.9021 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6338 -2.7629 -0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 3.3164 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8506 -2.9373 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7337 3.4267 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0227 -1.8471 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9934 -2.6295 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 -1.0225 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -2.3644 0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 6 1 0 0 0 0 2 15 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 15 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 108104 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.28 10 -0.15 11 -0.15 12 -0.18 13 -0.01 14 -0.14 15 0.71 16 0.28 17 0.15 18 0.15 19 0.15 2 -0.23 20 0.15 21 0.15 3 -0.36 4 -0.57 6 0.08 7 0.14 8 0.03 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 3 acceptor 1 4 acceptor 5 1 5 7 11 13 rings 6 2 6 8 12 14 15 rings 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 0001A64800000001 > <PUBCHEM_MMFF94_ENERGY> 49.935 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.574 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 18335138648538599330 10608611 8 18337954597002384621 10967382 1 18339644563126793141 10980938 120 18340492286554742228 11471102 20 18411134727950689893 11578080 2 17242149302933533404 11680986 33 18338239365754722810 12553582 1 18265610992323316590 12644460 14 18334587862032651040 13140716 1 18411419514062498691 13380535 21 18265062499165951501 13380535 76 18121496018794819826 13897977 150 18339360880921942829 14648413 74 18337676420196437099 15042514 8 17688587165781231410 15196674 1 18411139156188572415 15219456 202 18336833090810026139 15375462 189 17968655999905356210 15442244 35 18411982442567262137 15475509 35 17167868543365087043 15490181 7 17695627737743443588 15536298 74 18271809051074552246 16945 1 18268437836464607999 17990270 104 18410855507483779762 193761 8 18267304428976290806 19591789 44 16324583492757368436 20510252 161 17910104716904048866 20511035 2 18130218380082016830 20645477 70 18411979183035582159 20871998 22 18126571124251379670 21267235 1 18339653260377909031 21501502 16 18340485676916799279 21524375 3 17623858228742630268 22094290 62 18412266138142252547 221490 88 18336554926947574387 2297311 6 18196939860393490662 2334 1 18339644558773790631 23366157 5 18041559251787115668 23402539 116 18127114282679067935 23463225 33 18410292514649114326 23559900 14 18053099528770704998 2748010 2 18411139168514272854 305870 269 18194399124500544304 3071541 12 18339365283131714788 3071541 158 18334577910509056044 335352 9 18338798892998913687 43471831 8 17905039610099880906 5104073 3 18411423934179835411 53812653 166 18270963582341176208 5902787 121 18335135380226937650 63268167 104 18339931501428453065 7364860 26 18341895250818164328 74978 22 18410856585726422799 7832392 63 18341614849461893525 81228 2 17909001910756749306 8809292 202 18260835882053730019 90316 7 18047461228352039242 9709674 26 18265900340064725615 > <PUBCHEM_SHAPE_MULTIPOLES> 305.8 5.73 2.74 0.66 3.07 0.78 -0.04 -1.09 -0.72 -1.98 -0.12 -0.18 -0.12 -0.39 > <PUBCHEM_SHAPE_SELFOVERLAP> 685.167 > <PUBCHEM_SHAPE_VOLUME> 163.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0819: Sphondin
