13956251
-OEChem-12282221433D
34 35 0 0 0 0 0 0 0999 V2000
0.5743 0.0000 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2772 1.2079 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2767 -1.2081 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5677 2.5242 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5665 -2.5243 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8725 0.0004 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6720 1.2075 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6715 -1.2084 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3690 -0.0006 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3151 3.0318 1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3137 -3.0318 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5873 0.0004 -1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5525 0.0002 1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9820 0.0005 -1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9473 0.0001 1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6620 0.0003 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1746 3.2676 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3728 2.4917 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3740 -2.4912 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1731 -3.2678 -0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2303 2.1401 -0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2293 -2.1412 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4550 -0.0008 -0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3167 2.3561 1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1828 4.0063 1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2561 3.1573 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2547 -3.1578 1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1846 -4.0061 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3177 -2.3559 1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0729 0.0005 -2.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0129 0.0000 1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5385 0.0005 -2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4768 -0.0001 2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7480 0.0003 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
3 5 1 0 0 0 0
3 8 2 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 12 2 0 0 0 0
6 13 1 0 0 0 0
7 9 2 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
13 15 2 0 0 0 0
13 31 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
13956251
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.14
21 0.15
22 0.15
23 0.15
3 -0.14
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 0.14
5 0.14
7 -0.15
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 11 hydrophobe
6 1 2 3 7 8 9 rings
6 6 12 13 14 15 16 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>
00D4F49B00000001
> <PUBCHEM_MMFF94_ENERGY>
48.4569
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18126857001422050900
108231 29 18410579504458765722
10967382 1 18410578392014867126
12236239 1 17703792517965459991
13140716 1 18266457788676224306
13965767 371 16911478795408641529
14251717 144 18410290324305652727
15309172 13 18334298698890361303
15490181 8 17693075771144969416
15852999 172 17475195438914943965
16945 1 18202002118599619230
18186145 218 18412830204628928574
18219364 16 18261957439716571955
19010151 120 18201705237401112070
19049666 15 17751353972357919813
193761 8 12645405204744874020
20201158 50 18114181887158642571
20511035 2 17908987947886667836
20645477 70 18338789006169237039
21501502 16 17903642117988797278
21639500 275 18268701874043077501
22112679 90 17774997943110090645
22802520 49 17606108490470859413
2334 1 18266180719782395974
23388829 49 18270964535712970616
23402539 116 18271804597499460638
23419403 2 13992623028087881141
23728640 28 15307863922697149219
238 59 18190715683459675559
25 1 18409166623189775231
2748010 2 17619915397367862476
3060560 45 18337377327343136343
3250762 1 17762339519279713160
34934 24 18127413354342538073
350125 39 17400932284934654928
474 4 17843671412135953984
5255222 1 17831312957337077420
568465 68 18187662313540685523
589210 1 17689996056455508336
63268167 104 18342736351111468813
77492 1 17703792517896888221
81228 2 16751535991263928979
8272917 22 18340213977649560223
> <PUBCHEM_SHAPE_MULTIPOLES>
329.27
4.79
2.93
1.2
1.78
0
0.07
0
-0.72
-1.53
1.19
0.75
0
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
702.621
> <PUBCHEM_SHAPE_VOLUME>
175.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$