5327
 OpenBabel05082101303D

 33 34  0  0  0  0  0  0  0  0999 V2000
   -0.4897    2.0184   -0.1207 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844    2.1712    1.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979    3.1904   -0.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    1.2951   -1.2240 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4539   -0.9056   -1.0686 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328    0.9057    0.0986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6543   -2.1792    0.5084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125    0.7859    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859   -0.1779    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161    0.7647   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933    0.3767   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659   -1.1839    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625   -1.1628    1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7927   -0.2202   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847   -1.7391   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304    0.0167    0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.3306    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758   -3.1779   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    0.5527    1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791    0.9243   -2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320   -0.1857    1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306    1.5018   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4516   -1.9093    1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473   -0.2271   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1399   -2.0222    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -3.7973   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196   -3.3467   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786   -3.5026   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3852    1.6322    1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481    0.0741    2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859    0.3721    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5623   -2.8792    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4538   -2.1956   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5327

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.45
10 -0.15
11 0.82
12 0.1
13 -0.15
14 -0.15
15 0.17
16 0.17
17 -0.15
18 0.14
19 0.14
2 -0.65
20 0.42
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.65
32 0.4
33 0.4
4 -0.76
5 -0.62
6 -0.62
7 -0.9
8 -0.01
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 7 cation
1 7 donor
6 5 6 11 15 16 17 rings
6 8 9 10 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000014CF00000004

>  <PUBCHEM_MMFF94_ENERGY>
50.6884

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.613

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18342454812200573384
10618630 7 18409454665208359087
12363563 72 18187374250237175427
12506688 2 18338244850623054051
12553582 1 18263385692378096273
12596602 18 16486971855855373939
12633257 1 18054227622893633234
128993 33 10519700055675912987
13083527 12 18115022021664677780
13544653 18 18343862212521744349
14223421 5 18269835316123267462
14251705 54 18411424994377633575
14341114 328 16056599901676893194
14863182 85 18340783635988879702
15375358 24 18336538352573365829
15422964 175 18410296912822278263
17834072 14 18335413560762810749
20261772 1 18201715202063238734
20626108 58 17749663103388272931
20645477 70 18117842329324842615
20681677 274 18268424625641376570
21069387 34 16442782423347173960
21452121 199 18187646967707367933
221490 88 18199188382909434006
23184049 29 18265055721675948822
23402539 116 18114731694311496209
23419403 2 17679835340586322412
23557571 272 18335138670034249243
23559900 14 18266171743495620820
24859131 72 18262506010399230234
474229 33 18412539951424769442
633830 44 7853580067600441787
81228 2 18189628137321018561
8809292 202 17835244437429871262
9709674 26 18267018358415897326

>  <PUBCHEM_SHAPE_MULTIPOLES>
363.2
7.91
2.91
1.25
0.7
0.13
0.14
3.99
1.92
0.03
-0.58
-0.28
-0.02
1.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
757.406

>  <PUBCHEM_SHAPE_VOLUME>
207.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
