11161
  -OEChem-06042102343D

 24 23  0     0  0  0  0  0  0999 V2000
   -0.5150    1.1856    1.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894   -1.0724   -0.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156   -1.5861   -0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185   -1.2858    0.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723    1.0949   -0.0233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468    0.9523   -0.6943 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5348   -1.3138    0.1518 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922    1.5116   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295    1.1952    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9510    0.6534   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263   -0.1719   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   -0.3407    0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761   -0.8222    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472    2.5920   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550    0.9970   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    1.7640    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581    0.9766   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937    1.0238   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622    1.1616    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036   -0.6891    1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647    0.6096    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8156   -0.9965   -0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483   -2.1996    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864   -2.5410   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  2  0  0  0  0
  3 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11161

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
12
9
6
5
14
8
4
13
7
2
3
10
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.36
11 0.57
12 0.33
13 0.66
16 0.37
17 0.37
2 -0.57
22 0.36
23 0.36
24 0.5
3 -0.65
4 -0.57
5 -0.73
6 -0.73
7 -0.99
8 0.36
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 cation
1 7 donor
3 3 4 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00002B9900000001

> <PUBCHEM_MMFF94_ENERGY>
15.8476

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.731

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 11455884784759755802
11769659 78 18408882970881059557
14251710 61 18335422374099226650
14251731 8 18186798050763151229
14350558 41 18411425037226897876
177051 138 18410009940260957202
18186145 218 14490194924920866933
20201158 50 18413387626938594127
20645477 70 18261668298381610583
20671657 53 18259707808708676420
20711983 171 9943806685758391160
21061003 4 17632848733285548648
22485316 2 18186796938087215328
232386 152 18412546534929211038
23402539 116 15719670953425150388
23532345 42 18334848433857108544
305870 269 10952055537215270844

> <PUBCHEM_SHAPE_MULTIPOLES>
229.11
7.56
1.7
0.88
1.69
0.06
-0.11
4.61
-0.92
-0.38
0.1
0.12
-0.13
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
439.718

> <PUBCHEM_SHAPE_VOLUME>
138.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
