16760131
  -OEChem-05092423143D

 24 23  0     1  0  0  0  0  0999 V2000
   -2.4700   -0.1213   -0.0099 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585    0.4955   -1.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425    0.7349    0.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -1.6018    0.0947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347   -1.3934    0.1469 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315    0.5552    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150   -0.0126   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -0.0307   -0.3173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8948    0.5295    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971    0.8448   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    1.6437    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948    0.3869    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200    0.2263   -1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3099   -1.1056   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6980   -0.0580   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135    0.2823    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214    1.6222    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216    0.9153    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352    1.8598   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9814    0.4413   -0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525   -1.7669   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564   -2.0018   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3265    0.2693   -2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4990    0.5547    0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  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 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16760131

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 1.24
2 -0.77
21 0.36
22 0.36
23 0.5
24 0.5
3 -0.77
4 -0.7
5 -0.99
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
4 1 2 3 4 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00FFBD4300000001

> <PUBCHEM_MMFF94_ENERGY>
-30.0146

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.482

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18202568375556682024
12932764 1 17821721741108639057
14325111 11 18412829092343194458
14390081 3 16008463231183833556
14577589 140 17132119039373918717
18186145 218 18335704927455347062
190213 19 18131353024906075996
20281407 28 15841552963877664640
20645477 56 18040147405663564845
20645477 70 18338795611570552958
22169311 21 18336255799818430602
22485316 2 18410573993878594338
3248919 1 18272927211329053674

> <PUBCHEM_SHAPE_MULTIPOLES>
187.06
7.36
1.16
0.89
2.32
0.43
0.22
-0.27
0.1
0.05
-0.11
-0.61
-0.14
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
325.52

> <PUBCHEM_SHAPE_VOLUME>
124.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$