24417
  -OEChem-06042102353D

 17 16  0     1  0  0  0  0  0999 V2000
    1.9616    0.3073   -0.8957 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429    1.5958    0.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150    0.5917   -1.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328   -1.7659    0.6034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950   -0.6571    0.4156 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7814   -1.0479   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978    0.5492   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6405    0.4269    0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504   -0.4471    1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362   -1.9329   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -1.2935   -1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -1.5380    1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7253   -2.5941    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9017   -0.5602    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387    0.9237    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    1.0309    0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572    2.3652    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24417

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
6
5
8
2
10
7
1
3
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.46
12 0.36
13 0.36
17 0.5
2 -0.65
3 -0.57
4 -0.99
5 0.33
6 0.23
7 0.66
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 8 hydrophobe
3 2 3 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00005F6100000004

> <PUBCHEM_MMFF94_ENERGY>
9.2929

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17131536289399872788
20096714 4 17981058409235027796
20651381 17 18269251526898835684
21040471 1 18263938643579100316
21922407 69 16299528251660023316
23235685 24 18338248076154296292
23552449 1 18269272542036697390
24536 1 18339375097115908708
5084963 1 18188778236301802878

> <PUBCHEM_SHAPE_MULTIPOLES>
151.77
2.93
1.48
1.09
1.7
0.19
0.11
-0.55
-0.13
-0.72
-0.28
0.17
-0.12
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
265.934

> <PUBCHEM_SHAPE_VOLUME>
101.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
