175572
 OpenBabel05082101313D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.2891    0.0188   -0.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8069   -1.6098   -0.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9448   -0.5307   -0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692   -1.2028   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8487    0.9242   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   -0.8724    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422    1.0332    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    0.1315    1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768   -1.7268    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769   -1.1410   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622    1.2029   -0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471    2.3949   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    1.3781    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843   -0.5915   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184   -1.0728   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218   -0.9014   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -2.2868   -0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8409    1.3891   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284    1.4812   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005    0.7844    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417    2.0718    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016    0.2746    2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098   -2.7425    0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116   -1.7918    1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0331    1.0819   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    3.3208   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189    2.2421   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658    2.5146   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944    2.0796    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442    0.4644    1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845    1.8551    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  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  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  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
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  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
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
175572

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.66
11 0.28
2 -0.57
22 0.15
4 0.14
6 -0.28
7 0.14
8 -0.29
9 0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 11 12 13 hydrophobe
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
0002ADD400000039

>  <PUBCHEM_MMFF94_ENERGY>
25.4184

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17702383046990199125
13693222 7 18411704326239386489
14817 1 14656614466506636424
14993402 34 18126847101274397007
15775835 57 18343311365849687505
16945 1 18190474752589142755
17357990 137 17700443315268779249
18186145 218 18334002879355943415
19973954 147 18335986457987103191
20653085 51 18261110760129089165
21130352 189 18188492367663271044
21947302 44 18261387896714096703
230 275 18337668719251522968
23419403 2 16401044875809505507
23552423 10 18412256246890916971
23557571 272 16630233805553996707
2748010 2 18335995266859733626
305870 269 18261659437510625114
353137 74 18199743816368945593
5084963 1 18410573981067577859
549884 4 18338808835489533556
63268167 104 18410577253716573920
6992083 37 17913495636027621755
7364860 26 18131345319571327114
81228 2 17760943835619172354
9939556 21 18272367547131225919

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.2
2.18
1.21
1.22
0.29
-0.16
0.58
0.68
-1.27
0.26
0.14
0.35
-0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
505.679

>  <PUBCHEM_SHAPE_VOLUME>
151.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
