6438319
 OpenBabel05082101313D

 28 28  0  0  1  0  0  0  0  0999 V2000
   -1.3926    0.9336   -0.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6049    1.2242   -0.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    0.2263   -0.2564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3396   -1.2868   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846   -1.7131    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910    0.7317    1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919   -1.0156   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663    0.1701    1.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    0.4734   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925    0.5514    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247   -0.3366   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4496    0.0415   -1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384    0.5188   -1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374   -1.8284    0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622   -1.5821   -1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922   -1.4784    1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135   -2.7988    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4309    0.4846    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283    1.8294    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575   -1.2009    0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0190   -1.4255   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307   -0.9117    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755    0.6032    2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454    1.6145    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800   -1.3997   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4287   -0.3482   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1863   -0.3885   -2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358    1.1261   -1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  6  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6438319

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
20
35
22
45
46
43
7
4
41
12
9
33
42
39
44
30
32
29
17
47
2
40
5
26
38
21
16
13
27
18
15
36
23
10
34
6
25
37
14
19
3
24
8
28
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.29
11 -0.29
12 0.14
2 -0.57
24 0.15
25 0.15
3 0.28
7 0.06
8 0.14
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 2 acceptor
6 1 3 4 5 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00623DAF00000014

>  <PUBCHEM_MMFF94_ENERGY>
14.1775

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 18261114092844362714
12186901 62 18334018293418536287
12932764 1 17458891704425630332
13380535 21 18334856078424499067
13571099 22 16917062282863116696
14993402 34 17968087642693110357
15219456 202 17987793137378348224
15375358 24 17775273989786170578
15775835 57 17458345230256692628
16945 1 18261656139176091361
18186145 218 18202276992027245992
19422 9 17530956986502478338
20201158 50 17775290443616243870
20279233 1 17846491561124798434
20281407 28 17346883360167197298
20325693 3 18336274491246986815
20645464 45 17985800822013289416
20645476 183 18113619001614127394
20645477 70 16845568712831729100
20711983 171 18186516592465273134
20711985 344 17559403457242670568
20715346 28 17844798368556687362
20871999 31 18335707190692271494
21119208 17 18259991461766283294
21499 59 15430037690741394882
23402539 116 17603584149803087660
23559900 14 18272931618809401354
528716 315 17749111144367146274
57812782 119 9439409020966972858
9882013 296 11746946386167898668

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.69
1.35
1.12
4.35
0.32
-0.17
-0.24
2.44
-1.01
-0.08
0.74
-0.12
0.62

>  <PUBCHEM_SHAPE_SELFOVERLAP>
458.672

>  <PUBCHEM_SHAPE_VOLUME>
141

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
