92515
  -OEChem-10091915053D

 31 32  0     1  0  0  0  0  0999 V2000
    5.1723   -1.1358   -0.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791    0.5867    0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290   -1.3503   -0.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124   -0.8712    0.5142 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1418    0.1072    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793   -0.6531   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277    0.6842   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425    0.8838   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230    0.9909   -0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041    1.5144    0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663   -0.0462   -1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811    1.6142    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188    0.0536   -1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1803   -0.0382    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082   -2.3404    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8615   -1.4220    1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    1.0123   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7935    0.2052    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132   -1.5036   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130   -0.6220   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6920    0.8608   -1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528    2.0008   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139    2.0851    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941   -0.6825   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337    2.2630    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207   -0.5161   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2585    0.1108    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337    0.0861    1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391   -2.2634    1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2034   -3.3243    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5912   -2.2423    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92515

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.3
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.28
15 0.28
16 0.1
17 0.1
18 0.1
2 -0.36
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.56
4 -0.05
5 -0.05
6 0.38
7 0.08
8 -0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001696300000001

> <PUBCHEM_MMFF94_ENERGY>
43.1204

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18342737407931938401
11046707 91 18260546736338982699
11401426 45 12468646023378507916
11543360 7 17531251677009130204
11769659 78 18259984894481758077
12032990 46 18341894095134514005
124424 183 18272081691646686469
13214271 11 17917709063722980717
13288520 33 18260268547012175543
13675066 3 18059850645443161484
13740256 8 18410857697827228656
13760787 19 17968090859565748473
14123255 352 10591773064747157387
14251764 75 11173233270975113455
14252887 29 17418099793323655038
15209294 21 14189580719377684899
17834072 33 18113624499514852588
17959699 21 9367050165328619654
187816 3 14129062495320017989
18785283 64 18124021593253031040
193927 3 18114474447609695627
200 152 16588026788252814476
21029758 27 18201718457411312416
21637258 2 17967806193607866867
22485316 2 17968372351701086272
23402539 116 15430033223537576772
23402655 69 12035716631356244259
23559900 14 18334568083803522913
26918003 58 18341046341725975481
270888 7 10591227698807116611
2748010 2 16986609550216305325
2838139 119 10231765444131744067
5104073 3 18059571318414232354
59345606 119 18409452496381964267
6430166 295 8862938377464577946
76465 3 18269552913771653271

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
10.52
1.75
0.96
7.22
0.59
0.1
6.04
-1.76
-1.92
-0.48
-0.23
-0.04
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
592.41

> <PUBCHEM_SHAPE_VOLUME>
170.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$