32881
  -OEChem-04192421543D

 23 22  0     1  0  0  0  0  0999 V2000
   -0.2792   -0.0760    0.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720    0.5905   -0.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379   -1.6403   -0.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651    0.4993   -0.3111 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8830    0.5778   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136   -0.0910    0.3484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6632   -0.2724    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260    1.9673    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2028   -1.5553   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379    0.3915   -1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191    1.6296    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191    0.5389   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0896   -0.0141    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081   -0.2318    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032    0.1116   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510    2.5814   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313    2.3709   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633    2.1149    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177   -2.0059    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -2.1316    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544   -1.6603   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486    0.1672    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -1.9637    0.2099 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 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
32881

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
2 -0.68
22 0.4
23 0.4
3 -0.68
4 0.28
5 0.28
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0000807100000003

> <PUBCHEM_MMFF94_ENERGY>
17.1543

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.377

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18270107023975179521
12897270 3 18410008862060674620
12932764 1 17489576857917095148
14325111 11 18410011005428722832
14390081 3 18341046341974168232
15310529 11 18343580720370354876
19973954 147 18339080385002856544
20201158 50 18334573585482393379
20871998 184 18273498987693664575
23552423 10 18188212000677326906
29004967 10 18201717345008897440
3248919 1 18267854013138939604

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
4.77
1.69
0.63
1.42
0.08
0
0.81
-0.07
-0.7
0.04
0
-0.02
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
302.613

> <PUBCHEM_SHAPE_VOLUME>
109

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$