5311079
  -OEChem-05102418513D

 25 24  0     1  0  0  0  0  0999 V2000
    1.2383    1.1059   -1.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873    2.0215    0.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767    0.6589    0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054   -1.0962   -0.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846   -0.2968    1.7194 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020   -0.3318    0.2633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4613   -0.7022   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582   -1.3943   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235    0.2753    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499    1.0563   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420   -1.1520   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954   -0.1447   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855   -1.7040    0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537   -0.7852   -1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971   -2.3874    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -1.4469   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371    1.2845    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350    0.2954    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711    0.4020    2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335   -0.0088    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807   -1.2196    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670   -0.1754   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371   -1.9143   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591    1.9944   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7637    0.3815    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5311079

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
10 0.66
12 0.66
19 0.36
2 -0.57
20 0.36
24 0.5
25 0.5
3 -0.65
4 -0.57
5 -0.99
6 0.33
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 2 10 anion
3 3 4 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00510A6700000001

> <PUBCHEM_MMFF94_ENERGY>
12.0026

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.788

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18342459197198996422
12932764 1 17168136841445526803
14128692 85 18272093768598798486
14993402 34 18341900662577463702
15775835 57 18340494455814206005
18186145 218 17822003216834403295
187816 3 17241059695537563290
20339313 130 18340498780566490323
21524375 3 17391356590802355652
230 275 17458619064286279365
23552423 10 18341609326345356615
3248919 1 18339068389465030579
3250762 1 17099496662701262658
5084963 1 18272930505600761227
7364860 26 18272086149353169760
9939556 21 18272370880110185111

> <PUBCHEM_SHAPE_MULTIPOLES>
218.5
5.4
1.52
1.07
4.11
0.47
-0.05
-1.18
0.16
-0.94
0.18
-0.31
0.13
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
419.861

> <PUBCHEM_SHAPE_VOLUME>
133

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$