61262
 OpenBabel05082101303D

 32 33  0  0  1  0  0  0  0  0999 V2000
    2.2083    0.7087   -0.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3285   -0.0256    1.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223   -1.0544    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832   -0.1391    0.0328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4813   -0.0523   -0.8661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9313    0.0542   -1.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743    1.1487    0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    1.2232   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -2.4618   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -1.1691    1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260    1.7872    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    1.7672   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950   -0.2266    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981   -1.5603   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494   -0.6379    0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2178   -0.4649   -1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982    1.0149   -1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2324   -0.7180   -2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024    0.9291    1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636    1.8500    0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820   -2.5165   -1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525   -2.9798   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461   -3.0532    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1644   -1.6685    2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -1.7899    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039   -0.2288    2.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932    2.7105    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251    2.3663    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573    2.4118   -1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784   -1.5253   -0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319   -1.8430   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216   -2.3212    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  6  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61262

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
11 -0.29
12 0.42
13 0.66
14 0.06
2 -0.57
27 0.15
5 0.12
7 0.14
8 -0.25

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 9 10 hydrophobe
7 3 4 5 6 7 8 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0000EF4E0000001B

>  <PUBCHEM_MMFF94_ENERGY>
46.4347

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18268427936897475409
12382932 28 18341043116379486320
12423570 1 12038013352211837833
12524768 44 18334577966433165028
13024252 1 15357700773115046205
14713566 1 18338782477544347579
15001771 113 18338519758399551324
15076042 46 18341347599206169481
15775835 57 17385720283749823950
16945 1 18412825819530791573
17990270 104 18263646328321342374
23419403 2 16897581281739038316
23552423 10 17974857468729158565
241688 4 18049440340465254296
2748010 2 17904199226485898846
369184 2 16702295745898147157
5084963 1 18128824044666355169

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
3.65
2.13
1.26
1.95
0.46
-0.14
0.37
0.04
-0.22
0.02
-0.16
0.07
-0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
579.216

>  <PUBCHEM_SHAPE_VOLUME>
158.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
