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Showing structure for CDB006112 (phenanthro[10,1,2,3-c d e f] fluorene)
21088035 -OEChem-12282222333D 34 39 0 0 0 0 0 0 0999 V2000 1.2245 0.6743 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 0.5952 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0321 -0.4001 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7493 -0.6859 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9959 1.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8377 1.8156 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5651 -1.7017 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 0.0491 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1814 -0.7049 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1408 -1.8328 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2898 1.5243 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9035 0.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2757 3.1470 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2261 1.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0786 3.1098 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5915 -2.6691 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3245 -0.9006 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9510 -2.2638 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9365 -1.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3076 0.5171 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3330 -1.8876 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0175 -0.6810 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2707 -2.8401 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1633 2.1550 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8186 4.0843 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7944 2.6943 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6545 4.0294 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3482 -3.7282 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3724 -0.6206 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7280 -3.0252 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4491 -2.8710 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8687 1.4501 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8823 -2.8247 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1034 -0.6698 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 13 1 0 0 0 0 6 14 2 0 0 0 0 6 15 1 0 0 0 0 7 10 2 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 17 2 0 0 0 0 9 12 1 0 0 0 0 9 19 2 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 20 2 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 22 2 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21088035 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 0.03 10 -0.15 11 -0.18 13 -0.15 14 -0.15 15 -0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.15 20 -0.15 21 -0.15 22 -0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 5 -0.03 6 0.03 8 0.03 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 5 1 3 5 8 11 rings 6 1 2 3 4 7 10 rings 6 1 2 5 6 13 15 rings 6 2 4 6 9 12 14 rings 6 3 7 8 16 17 18 rings 6 9 12 19 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 0141C72300000001 > <PUBCHEM_MMFF94_ENERGY> 98.6531 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.897 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 17763154979779590322 10411042 1 18338798910026392742 10616163 171 18412829113966029367 10622 236 17772163527211113111 10906281 52 18262252126324285408 10967382 1 18338797930593897060 1100329 8 16895953536405232171 11578080 2 17487872610520383497 116883 192 18268432330490581934 12236239 1 17846781832447823187 12403259 226 18408598158672769869 12553582 1 18338790126596512030 13140716 1 18268425737784458464 138480 1 18410855490378120832 14178342 30 18122331394740491080 14223421 5 18410006628561733653 14787075 74 18259990374965743650 14790565 3 17904771325000294300 14866123 147 17620477904654504091 15042514 8 17906168452302258682 15196674 1 18410575097875086893 15352361 1 18410855430089985359 15442244 35 18412266108109273025 15536298 74 18342175591585853282 15927050 60 17764872785896880060 16087824 20 18122065291669056029 16728300 4 14865960333594874082 16945 1 18266740366668342880 17492 89 18267021837656840355 1813 80 17530686497909556205 19591789 44 18410855447312182518 200 152 18202279212989366591 20028762 73 18202278151954019583 20645477 70 18262793107387780859 20905425 154 18341052908936725660 21267235 1 18411145714034297975 21279426 13 18336259034393074093 21421861 104 17970061158363914138 221490 88 18335708303099474099 22182313 1 18265030527403552604 23184049 29 18194402195491669398 2334 1 18410855464702703940 23366157 5 18041840743595834716 23559900 14 18410848871653773537 2748010 2 18411410688105152244 2871803 45 18334572438857864143 335352 9 18338798906131975741 350125 39 18410856568868287472 3882209 13 17108712421453317147 46194498 28 17604142752986043933 5104073 3 18411983568070266627 6443956 14 18408887342989007452 7364860 26 18339923830553708120 9709674 26 18335705009049695995 9981440 41 17473818906228818057 > <PUBCHEM_SHAPE_MULTIPOLES> 452.75 8.22 3.41 0.62 4.7 1.22 0 -4.26 0 -1.51 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1088.728 > <PUBCHEM_SHAPE_VOLUME> 205.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB006112 (phenanthro[10,1,2,3-c d e f] fluorene)
