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Showing structure for CHEM018831: Flurogestone acetate
10476437 -OEChem-10091913423D 60 63 0 1 0 0 0 0 0999 V2000 -1.2621 -0.7489 -1.0394 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1153 -0.7827 -0.9955 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6951 2.6804 -0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0898 1.0241 0.8645 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4668 -1.1775 -1.2174 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2446 -1.4639 -0.4132 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6368 0.6690 0.3283 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8392 -0.5520 0.8377 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6293 -0.2336 1.1578 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3309 0.2983 -0.1320 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0377 0.0147 0.1827 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9699 1.1423 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8755 0.5721 0.0825 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5355 1.4516 -0.8128 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7275 -1.1185 1.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1640 -0.8940 1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3453 -1.4920 1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 1.8285 1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5205 -0.6679 0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8236 -1.2375 1.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5240 0.8574 -1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1686 1.7645 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1708 0.9869 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0401 0.7441 -1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6621 -1.2292 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4566 -0.6140 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1301 1.9133 -1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2819 -1.4728 -1.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2206 -2.2627 -2.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 -1.3156 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6773 0.5235 1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0662 0.3699 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4688 2.0377 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9360 1.6028 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5322 -2.1813 2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5730 -0.5915 2.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -0.4424 2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5961 -1.8789 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8828 -1.8301 2.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2354 -2.3130 0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3275 1.5798 2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1369 2.7306 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7304 2.1089 1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9347 -0.5367 2.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2906 -2.1759 2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1382 0.1476 -2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2470 1.8569 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2128 1.7639 1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5468 1.7478 1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0110 2.7267 0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4122 0.8679 -2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5061 1.5104 -0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2254 3.3680 -0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0813 -2.1122 0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7212 1.4235 -2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5576 2.8107 -0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1548 2.2134 -1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0898 -1.5869 -3.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3994 -2.9819 -2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1575 -2.8114 -2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 28 1 0 0 0 0 3 14 1 0 0 0 0 3 53 1 0 0 0 0 4 23 2 0 0 0 0 5 26 2 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10476437 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.34 10 0.34 11 0.34 13 0.14 14 0.28 19 -0.28 2 -0.43 20 0.14 23 0.45 24 0.06 25 -0.14 26 0.49 27 0.06 28 0.66 29 0.06 3 -0.68 4 -0.57 5 -0.57 53 0.4 54 0.15 6 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 7 8 11 15 16 rings 6 13 19 21 24 25 26 rings 6 7 8 9 10 12 14 rings 6 9 10 13 17 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <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> 10 > <PUBCHEM_CONFORMER_ID> 009FDB9500000001 > <PUBCHEM_MMFF94_ENERGY> 102.6747 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.768 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 12463026354992780750 10498660 4 17676209078075240336 11595378 159 14333132914672051794 12011746 2 17967809457830361115 12236239 1 18411694392349218021 12422481 6 12175637187004278139 12553582 1 17676781889358203201 12788726 201 18043526114817691881 13224815 77 18259703402066819528 13533116 47 16989124248977668839 13544653 18 18131077025575045353 13583140 156 15769201739973839681 13782708 43 17917433090314799742 14341114 176 12751248029271673009 14528608 73 17748824124671981047 14790565 3 17679572343218438461 15183329 4 17968367975778278093 15196674 1 17748818614423995955 15238133 3 15285631114361068212 15475509 35 16702295750156925759 15788980 27 17060057008286503840 15848702 151 18202287978574467158 1601671 61 16950276308687486951 16752209 62 17676763176349146745 16945 1 17895480228564737888 17349148 13 18335139774331434933 1813 80 16200434693034337065 18608769 82 17313950852828478043 19862831 5 17967531281319734771 200 152 18411974793847653969 20511986 3 16081635794331217387 20645477 70 18273217474162565934 21033650 10 17969793981391587516 21285901 2 18409728443688305868 21792934 111 12823029621118614751 22182313 1 17751378371697986920 22393880 68 18114176437008641783 23557571 272 18114755935745160080 23559900 14 18041277750687387760 23569914 152 17474085619877504551 239999 70 18335420175666535566 296302 2 13551195476635250835 29717793 49 18412825776602042389 3004659 81 16878212070430397010 34797466 226 18335703879462228109 34934 24 17531519974957390658 3886686 26 13609225329179726982 460360 51 15911938106156315804 465052 167 15195287563890027887 474 4 13912613761910835430 5104073 3 17417811690822140210 59755656 215 17530958047966276442 633830 44 18337679619815275225 9709674 26 18334301984835735328 > <PUBCHEM_SHAPE_MULTIPOLES> 560.19 11.94 2.14 1.89 4.31 0.47 0.46 -2.25 5.45 -0.7 -0.08 -0.89 -0.76 1.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 1214.522 > <PUBCHEM_SHAPE_VOLUME> 306.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018831: Flurogestone acetate
