5362854
 OpenBabel05082101313D

 27 26  0  0  1  0  0  0  0  0999 V2000
    2.1435    1.4521   -0.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407    0.6346    0.2088 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8071    1.2126    1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375   -0.7747   -0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099    1.2248    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629    0.2698    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -1.9182    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560   -0.9977   -1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -1.0142    1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025    0.4054   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914   -0.4946   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    0.6436    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363    0.6869    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441    2.2541    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840    2.1342   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979   -1.7964    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -1.9546    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473   -2.8846    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    2.3497   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990   -0.1961   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393   -2.0088   -1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721   -1.8686    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617   -1.0272    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -1.1941    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282    1.3363   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5714   -0.2781   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6642   -1.4517   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  1  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362854

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
18
22
19
6
21
25
33
4
5
12
20
28
9
2
31
34
23
10
27
16
11
17
30
14
13
15
8
32
7
26
1
24
29
35

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 -0.15
11 -0.3
15 0.15
19 0.4
2 0.42
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
3 0.14
4 -0.28
5 -0.29
6 -0.14
7 0.14
8 -0.3
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0051D4A600000016

>  <PUBCHEM_MMFF94_ENERGY>
21.6528

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 12319450026551704753
12138202 97 17969218017987809491
12423570 1 9820622612798914496
12897270 3 18262530293674985628
12932764 1 17917990611845893561
14817 1 11620861634093895514
15757776 16 18272644679674363319
15775835 57 18058725939283928732
16945 1 18334869324171951736
17990270 104 18130794403852362822
18186145 218 18188208706917296589
20201158 50 18409448081071181515
20645477 70 18343857810729041975
20653091 64 18339082579778241018
20671657 53 18116718409150192238
20711985 344 17909854044905400508
21501502 16 18341335487641169761
21922407 69 16486988275129984602
23419403 2 17691359146121592632
23532345 88 18335127692087473175
23552333 60 17418089948915656105
23552423 10 18336549317820103345
2748010 2 17765157562986380305
5084963 1 18335696088148998673

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.4
1.7
1.16
3.63
0.1
-0.08
0.88
-0.79
-1.05
0.16
-0.24
0.14
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
419.04

>  <PUBCHEM_SHAPE_VOLUME>
135.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
