8151
  -OEChem-10091912183D

 17 16  0     0  0  0  0  0  0999 V2000
   -0.0042   -0.0810   -0.0013 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800   -1.0740   -0.8386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6823   -1.0645    0.8471 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771    1.1104    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726    1.1019   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    0.4212    1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    0.4131   -1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771   -0.4144   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773   -0.4127    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149    1.7478   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    1.7449    1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5110    1.7482    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696    1.7307   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155   -0.1872    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549    1.1884    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159   -0.2023   -1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503    1.1802   -1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  3  0  0  0  0
  3  9  3  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8151

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.46
2 -0.56
3 -0.56
4 0.23
5 0.23
6 0.2
7 0.2
8 0.36
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
5 1 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00001FD700000001

> <PUBCHEM_MMFF94_ENERGY>
7.2547

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18338502097462453062
17041 49 15410894071903972098
177051 138 18335137635152852363
18342897 55 12757147978459227337
20281407 28 18260264153144522355
20339313 130 18342177782341453816
20645477 70 17845920841232628316
20711983 171 16370997447715161270
21061003 4 18412828006022703025
21293036 1 17022906756894578164
42627469 27 15482957159384412719
528716 315 16877663461414630115

> <PUBCHEM_SHAPE_MULTIPOLES>
179.1
7.15
1.17
1.02
0
0.06
0
-2.75
-0.02
-0.01
0
0.01
-0.03
1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
314.062

> <PUBCHEM_SHAPE_VOLUME>
116

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$