127995
  -OEChem-05112416223D

 24 23  0     0  0  0  0  0  0999 V2000
   -0.4374   -0.8224   -1.3948 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3604   -1.3736    0.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    0.2092   -0.3208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955   -0.5836   -0.1466 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1847    0.0876    0.6075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058   -0.0995    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784   -1.1197    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581    0.1430   -1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019    1.2200    1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215    0.6344    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761   -0.1599    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757    1.8645   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -0.4953    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423   -1.3153    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346   -2.0745    0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829    0.6990   -1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1777    0.7352   -1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4365   -0.8024   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139    1.0620    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662    1.7826    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822    1.8673    1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892    2.4899   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880    2.2867   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761   -1.9182    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  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
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
127995

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
24
18
4
14
20
12
8
3
10
23
16
19
13
2
15
11
5
9
6
7
21
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.63
10 0.19
11 0.71
12 -0.3
2 -0.65
22 0.15
23 0.15
24 0.5
3 -0.57
4 0.74
5 -0.38
7 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 anion
1 2 acceptor
1 3 acceptor
3 2 3 11 anion
3 6 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0001F3FB00000001

> <PUBCHEM_MMFF94_ENERGY>
24.167

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 14562531825077007125
124424 183 17967807223956581377
12932764 1 17530962514177888747
14144814 61 18409731742080530106
14325111 11 17775006769146597161
14993402 34 18272650147215151988
15775835 57 17967533458820732857
16945 1 18408042900815566297
17834069 15 18262801748556233161
207724 885 18334298638861052593
21130352 189 18187078460018721509
23402539 116 16559024974584741633
23552423 10 18191587651603392227
3248919 1 18412545422437832979
5084963 1 18412537721925468105
57812782 119 13830130572579376362
63268167 104 18260265243850191113
74978 22 18337390538525199883
8030462 33 18272088331096244881

> <PUBCHEM_SHAPE_MULTIPOLES>
219.38
5.51
1.4
1.04
0.6
0.34
-0.18
0.16
-0.18
0.29
0.1
-0.63
0
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.647

> <PUBCHEM_SHAPE_VOLUME>
134.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$