5363741
 OpenBabel05082101313D

 34 34  0  0  1  0  0  0  0  0999 V2000
    3.2431    1.5401   -0.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997    0.9000    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036   -0.0022    0.8576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7574    0.8149   -1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -0.4623   -1.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084   -1.4427    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986   -1.6837   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    0.4625    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349    2.3769    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023    0.5017    0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -2.4747    1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679   -0.2203    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389    0.3367   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798   -0.6467   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761    0.0134    1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006    1.6651   -1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741    0.9137   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581   -0.2866   -2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578   -0.6675   -2.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621   -2.5288   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591   -1.9598   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848    1.1187    0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577   -0.5575    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    0.5113    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201    2.8249    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698    2.9860    0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092    2.4716    1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351    1.4927    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596   -2.3162    2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918   -3.5000    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509   -1.2308   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9679   -0.2743    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5657   -0.7642   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568   -1.6215    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5363741

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
13
30
14
2
26
21
29
1
16
31
25
24
11
22
6
3
19
28
5
27
12
8
4
17
23
20
9
10
7
18
15

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 -0.29
11 -0.3
12 -0.14
13 0.49
14 0.06
28 0.15
29 0.15
3 0.28
30 0.15
31 0.15
6 -0.28
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
0051D81D0000000E

>  <PUBCHEM_MMFF94_ENERGY>
39.2203

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18270691857066431737
12173636 292 18408045125803927860
12423570 1 16400250814045707041
12592029 89 17488756557707872167
12808571 1 18341049593084647537
12932764 1 17167855392365012680
13024252 1 12396291573864397175
14817 1 9792935784962159151
15309172 13 17968381156136123489
15775835 57 18201157633387172129
16945 1 18059841857866077865
20645477 56 18259984907562163528
21296965 12 18263926527598054485
21524375 3 18198346156422295881
21665056 4 18260547814418557002
22802520 49 18059284482669430704
23402539 116 18342450422248430021
23419403 2 17325191326953993383
23559900 14 17561076966107448330
298252 57 17417530186070632953
305870 269 18046628897648957328
430814 3 18196085552015012585
535629 181 18058431244455974805
5706482 22 18269548347524630779
5939293 188 15891945420062344480
68419 9 17697557097398899615
69090 78 17917990551120044583
74978 22 18260544541911219010
81228 2 17825670224877036410

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.06
2.15
1.36
6.33
0.38
0.52
-1.47
0.13
-0.79
-0.52
-0.82
0.34
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
562.329

>  <PUBCHEM_SHAPE_VOLUME>
166.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
