5367531
 OpenBabel05082101313D

 30 29  0  0  0  0  0  0  0  0999 V2000
    5.5377    1.3855   -0.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789   -0.2265   -0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4697    0.5982   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633   -1.4437    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8512    1.1346    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275   -2.1905    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1333    1.9510    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771   -1.3221    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -0.9778   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204   -0.1457    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967    0.1915   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317    1.0456    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833   -0.5624   -1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582    0.4516   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -0.0240   -1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518    1.4348   -1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920   -1.1408    1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   -2.1368   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0082    0.3119    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0402    1.7566    0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114   -3.0775    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008   -2.5467   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9699    1.3436    0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0207    2.8114   -0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891    2.3255    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713   -0.9770    1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.3302   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126    0.2059    1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491   -0.1340   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3503    1.3614    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5367531

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 -0.15
11 -0.14
12 0.5
26 0.15
27 0.15
28 0.15
29 0.15
30 0.06
6 0.14
8 -0.29
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051E6EB00000003

>  <PUBCHEM_MMFF94_ENERGY>
2.8771

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.31

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18410578379024541616
10681291 71 18410862031686723945
10753850 27 10159691374799455661
11046707 91 8935004771542472143
11159736 12 12031245978660521676
122479 349 18335142007108046787
14123255 352 18408038524280879868
14123255 52 18338516339969703961
14123260 362 18342183275287796176
1420 369 8502368944935554025
14251752 14 12751250164361036283
14251764 38 17983000443571635656
14251764 75 17626962880482315513
15342168 16 18338234852398170533
15501527 16 18409451418519213832
1741750 31 18410289228883549762
17834072 32 18409730694340975428
20112054 13 18187651296991697531
20374829 77 9871752381923712367
20621476 66 18336271210557156396
20645477 56 18410295851775659638
20645477 70 17274279309130437982
20671657 53 10015568528791720707
20724930 69 18411982459710156058
20871999 31 17346306142258819575
21426921 1 18196370540038205270
22182937 141 18337675320885165593
23402655 69 18202561787408990476
23403322 49 10015865375292437433
23500284 214 18334576845415182211
23557571 272 18129106778110883182
23590187 49 18410011026893009837
24859131 72 11314309438558536329
270888 7 18339923723443705105
27216 239 18259990405035646907
5104073 3 18114173173155173178
59345605 10 9007063452787290316
59345606 38 18410290285967328077
59682541 35 18335430110400580547
59682541 52 17059218029391072628
8199 26 18340486664775036641

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
11.33
2.11
0.85
5.16
0.35
0.06
-10.5
-0.17
-1.11
-0.27
-0.4
-0.04
-0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
442.817

>  <PUBCHEM_SHAPE_VOLUME>
151.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
