99459
  -OEChem-04192409433D

 24 23  0     1  0  0  0  0  0999 V2000
   -0.6264   -1.6186   -0.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213    1.7858   -0.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857    0.3893    1.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -1.5005    0.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277    0.2771    0.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570    0.1467    0.7081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328   -0.2524   -0.5405 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6652    0.4378   -0.0862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9352    0.3797   -0.0279 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9867   -0.2193   -0.5062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1945   -0.3828   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184    0.5572   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684   -0.2599   -1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6640    0.4953    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110    1.4247   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267   -0.3431   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979   -1.4026   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3118   -0.4271   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264   -1.6346    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    1.7509   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3366    1.5467   -0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183   -0.5312    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211   -1.9655   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3550    1.1753   -0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
99459

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.34
11 0.28
12 0.45
19 0.4
2 -0.68
20 0.4
21 0.06
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0001848300000005

> <PUBCHEM_MMFF94_ENERGY>
22.7401

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.866

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 17748826319321342852
10219947 1 18409451370894596556
11062470 55 17847061090493318029
124424 183 17458057175015622436
13380535 76 18412262860993093734
14325111 11 18413108338258252319
14993402 34 18412266146436820829
15775835 57 18343584036132593103
16945 1 18335434473027159892
20201158 50 17749109980473038234
20279233 1 17675930888785460499
20645477 70 18339355245809267495
21119208 17 11746933191790949593
22485316 2 15719109188534542976
23235685 24 18342734130607926655
23402539 116 16630519635669737085
2748010 2 18120089481656756044
29004967 10 18040724657905242372
3248919 1 17241058629615066444
5084963 1 18272654545472743901

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
6.43
1.23
0.83
0.75
0.14
0.15
-0.39
0.85
-0.33
-0.1
0.12
-0.09
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
402.288

> <PUBCHEM_SHAPE_VOLUME>
129.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$