62580
  -OEChem-09042108103D

 30 31  0     0  0  0  0  0  0999 V2000
   -1.8135   -0.0065   -0.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505   -1.6737    0.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346    0.5096    0.6656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6177   -0.1319   -1.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9395   -0.2887    0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4732    0.2867   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428   -0.6840   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363    0.1546   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    0.5627    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533   -0.8560   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813    1.5597   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908    1.7061    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387   -0.1398   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501    1.0865    1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1617   -1.1753    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836   -0.9101    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052   -0.7840    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230    1.0475   -1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234   -0.7127   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -1.8450   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    2.4442   -0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    2.6863    0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700    1.7129    1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071    1.0039    2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801    1.6104    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8552   -0.7275   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7037   -1.3364    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8640   -2.1536    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293   -1.0958   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515   -1.2534    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62580

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 0.66
16 0.56
2 -0.36
20 0.15
21 0.15
22 0.15
3 -0.36
4 -0.57
5 0.06
6 -0.14
7 0.08
8 0.42
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 5 14 15 hydrophobe
5 2 3 7 9 16 rings
6 6 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000F47400000002

> <PUBCHEM_MMFF94_ENERGY>
31.1752

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.602

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18202568397110477440
10751810 167 14129059214360402213
11046707 91 15719391737601113709
11796584 16 16516793772291158754
12032990 46 17967530155737674900
12251169 10 18342176695566612807
12596602 18 18202284723026330163
12644460 14 18188492488323671616
12670546 177 7997967960049857793
13296908 3 17386000689411560053
13675066 3 17775573013608966287
14252887 29 18335981995885438722
14386348 63 17458343044055119787
15527383 91 18335988596828380817
16752209 62 14996271553306659937
18785283 64 17897163739960553188
19050596 39 17917713534794192839
19862831 5 11674877805693272397
200 152 18272356595397001765
20279233 1 17822006515158296767
20281475 54 18113342998272342479
20432913 95 18186523206820397675
20645477 70 18263908995351726446
20871998 22 18270402660018279910
20871999 31 14417851427921319223
21065198 48 18343026614102827161
21637258 2 16009016273301766210
231179 274 13110960920641573302
23402539 116 18060413638979011925
23559900 14 14490479732681215309
26918003 58 18408040719520715209
3268164 11 14620782809172679149
4047638 21 12823299004954843430
42 15 18335706039746394649
4990 188 12107788488795803296
5104073 3 18413105043823268601
5352402 22 18260833682766593739
602551 16 16515687779256786370

> <PUBCHEM_SHAPE_MULTIPOLES>
305.8
10.7
1.44
1.14
6.16
0.18
0.08
-2.55
-4.1
-0.8
-0.18
1.06
0.09
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
645.779

> <PUBCHEM_SHAPE_VOLUME>
173.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$