793
  -OEChem-06042102293D

 19 19  0     1  0  0  0  0  0999 V2000
    1.2635   -1.7162   -0.1007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482    1.5621   -0.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868   -0.4206    0.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155    1.1816    0.1593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1994   -0.6397   -0.3026 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440    0.2983    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -0.3097   -0.3015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1992    0.1237    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133   -0.9846    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066    0.2335   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277    0.6716   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    1.3688    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753   -0.1712    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975   -0.1288   -1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923    2.1596    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -2.0180    0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0826    1.3044   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083   -1.8830    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521    1.9288   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
793

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
22
28
31
30
7
6
24
13
29
23
11
3
15
19
26
8
20
2
1
9
25
17
14
16
18
4
10
27
21
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.66
11 0.04
15 0.27
16 0.15
17 0.15
18 0.4
19 0.5
2 -0.65
3 -0.57
4 0.03
5 -0.57
6 0.18
7 0.34
8 -0.33
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 donor
3 2 3 10 anion
3 4 5 11 cation
5 4 5 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000031900000005

> <PUBCHEM_MMFF94_ENERGY>
6.2993

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.659

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410291397783492073
12162725 195 18335421274592821564
12897270 3 18412265046993809997
12932764 1 16950274109484883234
14325111 11 18410012164996052720
14390081 3 18408323293555574201
15310529 11 18342736299946238767
20201158 50 18341331119490377699
21119208 17 18411699867904831004
23402539 116 18334283271663109975
23552423 10 18266458715846120395
3248919 1 17846224336248150097
369184 2 16877942750200304561
57812782 119 18187361043228414880

> <PUBCHEM_SHAPE_MULTIPOLES>
198.8
5.74
1.3
0.68
0.67
0.06
-0.04
-0.54
0.57
0.2
0.09
0
-0.03
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
408.888

> <PUBCHEM_SHAPE_VOLUME>
116.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
