9275
 OpenBabel05082101303D

 56 55  0  0  1  0  0  0  0  0999 V2000
   -0.4292   -1.5801   -0.6361 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9208   -0.0416   -0.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183   -1.5417    0.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294   -1.8994   -2.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738   -2.5452   -0.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243    1.6836    0.0949 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1412   -0.7745    0.8554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5160    1.0428   -0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346    0.3774    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689    2.4182    1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808   -0.8908    2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    0.6215    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588   -0.6585   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487   -0.0178   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962    0.4702   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4174   -0.6591   -0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942    1.6053   -1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222    3.5687    1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943   -1.1344    3.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2306   -1.7313   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    1.6868   -2.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230    2.4286   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522   -1.7196    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691    0.6017   -1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1869    1.8285   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751    1.3288    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196    0.2451    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4534    1.7103    2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136    2.8274    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -1.7224    2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    0.0189    2.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089    1.1020    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687   -0.1056    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727    0.3656   -0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741   -0.9195   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009   -0.8136    0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8491    0.4287    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497   -0.4830   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409    0.6424   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0981    0.1180   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377   -1.1045   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323    2.5612   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4632    1.4722   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8575    3.2097    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681    4.2873    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708    4.0965    1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4679   -0.2752    3.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -2.0171    3.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -1.3000    4.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5780    0.7601   -2.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384    1.8575   -3.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7861    2.5115   -2.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -2.8251   -2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  1  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 56  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  6  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  6  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 18  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 19  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9275

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
37
33
32
50
34
56
10
46
15
52
60
48
29
49
54
59
28
12
25
31
41
24
22
62
45
16
35
57
7
18
38
20
39
36
30
53
44
23
58
9
47
51
61
40
11
5
2
19
17
14
21
26
42
6
55
3
43
13
8
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 1.51
12 0.28
13 0.28
2 -0.55
3 -0.55
4 -0.77
5 -0.7
56 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 18 hydrophobe
1 19 hydrophobe
1 20 hydrophobe
1 21 hydrophobe
1 4 acceptor
1 5 acceptor
5 6 8 10 14 16 hydrophobe
5 7 9 11 15 17 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000243B00000025

>  <PUBCHEM_MMFF94_ENERGY>
2.2338

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.613

>  <PUBCHEM_SHAPE_FINGERPRINT>
10591671 39 18340495559346319550
10670039 82 18272093768915654132
10912923 1 18187642462286473353
12390115 104 17845948329334857609
12403259 415 17203600476064692793
12596602 18 17749104517428060371
12788726 201 18337669814795621395
13583140 156 17386015004395320985
14178342 30 18197211443843552241
14787075 74 18337663205141587111
15806764 133 16558742403969482049
15880784 105 17023454266530449347
20600515 1 12179844987374939055
23559900 14 17841428129236959695
23845131 108 16588590949972362056
3729539 64 16056337024324936222
38570 142 17823157700070393564
46194498 28 16988846133419815840
5486654 2 18342738542341388039

>  <PUBCHEM_SHAPE_MULTIPOLES>
412.54
14.38
2.95
2.34
1.73
1.55
1.14
4.62
-4.23
-2.36
0.52
3.82
-0.29
-4.97

>  <PUBCHEM_SHAPE_SELFOVERLAP>
745.576

>  <PUBCHEM_SHAPE_VOLUME>
265.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
