53325928
  -OEChem-05221313493D

 45 47  0     1  0  0  0  0  0999 V2000
    5.9180    1.1876   -0.3856 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859    0.6539    1.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601    2.9221   -0.2244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872   -5.8254   -0.3758 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.5271    0.2472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3991    1.6117   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -0.8586   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -1.4357    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    1.7272    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439    0.7023    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760   -0.4811    2.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881    2.8392   -0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067   -1.5499   -1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2168   -2.7161    0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609    1.1227   -1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    0.4459    1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274   -2.8440   -1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286   -3.4242   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7370    1.2865   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0797    0.6097    0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    1.0299   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8162    3.5882   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0112    3.6303    1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576   -4.7493   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    2.5895   -0.3371 H   2  0  0  0  0  0  0  0  0  0  0  0
   -0.4186    1.4338   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229    1.9464    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    0.7811   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   -0.8914    3.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.1447    2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866    2.5841   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640    3.7996   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514   -1.1049   -2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841   -3.1490    1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    1.3135   -2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445    0.1010    2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613   -3.3942   -2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406    1.6096   -2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499    0.4067    1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118    4.6487    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468    3.6992    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8519    3.6288   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4831    4.6108   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8332    3.0273   -2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646    3.0980    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  2  0  0  0  0
 13 33  1  0  0  0  0
 14 18  2  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 45  1  0  0  0  0
M  ISO  1  25   3
M  END
> <PUBCHEM_COMPOUND_CID>
53325928

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
17
9
11
18
8
15
14
20
5
16
19
13
3
6
2
21
7
10
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
10 -0.14
11 0.42
12 0.27
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.07
19 -0.15
2 -0.56
20 -0.15
21 0.19
22 0.27
23 0.27
24 0.48
3 -0.81
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.56
5 0.57
7 -0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 cation
1 4 acceptor
5 2 5 7 8 11 rings
6 10 15 16 19 20 21 rings
6 7 8 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
032DB06800000001

> <PUBCHEM_MMFF94_ENERGY>
66.6982

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10721379 63 17479180760691665973
10815517 723 18128264578881255987
11488393 25 17541940880025197905
12293681 4 18195236939882430607
12633257 1 14402683815831335910
12788726 201 18190171467721154011
13149001 5 18059844117003844480
13540713 5 17895748621641030184
13590594 115 17831023790702051203
13955234 65 17836648526906536345
14004458 79 18194129748283072668
15664445 248 16970555997376869596
15878777 1 14865677759322371625
15906896 17 18260270784394698938
17539 30 18267019651100865550
17980427 23 13480005375918796489
17980427 26 17194925174803197977
1813 80 17621897799689829398
18915476 22 17978812116144643881
20567600 347 18267581300006536157
20602899 9 18270973327669313880
21524375 3 18187363177648501444
23419403 2 17618549447264277979
23559900 14 17184176246710831389
23598288 3 18115606970456147028
4409770 3 18337670918691587935
58260988 587 17979371767447403473
59755656 520 18129963190463459024
6442390 28 18340492179650396137
6669772 16 18196653995416436790
6786 2 18339083670663361607
77188 2 17546163464284883295
7970288 3 17835806670757887110

> <PUBCHEM_SHAPE_MULTIPOLES>
470.8
7.7
6.43
1.53
2.89
11.31
-0.38
-13.03
1.28
-8.3
1.57
-0.04
-0.08
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1015.124

> <PUBCHEM_SHAPE_VOLUME>
263.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$