6140
  -OEChem-06042102323D

 23 23  0     1  0  0  0  0  0999 V2000
   -1.5606   -1.5480   -1.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1863   -1.0236    0.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945    1.6326   -0.1118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6090    0.9812    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652    0.7241   -0.2957 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7593    0.4612    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082   -0.8355    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370    1.2913   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259   -0.6859   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708   -1.3157    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996    0.8109   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665   -0.4925   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180    0.5378    1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161    2.0589    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654    0.8943   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193   -1.4840    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595    2.3068   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744    2.5968   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587    1.5450    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -2.3305    0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970    1.4516   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2496   -0.8665   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362   -2.4531   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 23  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6140

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
5
2
10
3
8
4
9
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.65
10 -0.15
11 -0.15
12 -0.15
16 0.15
17 0.15
18 0.36
19 0.36
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.5
3 -0.99
4 0.14
5 0.33
6 -0.14
7 -0.15
8 -0.15
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 9 anion
6 6 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000017FC00000001

> <PUBCHEM_MMFF94_ENERGY>
22.5987

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18187643651828636781
12932764 1 18202281445876520928
14128692 85 18413387644350318440
14325111 11 18335141994507955400
15310529 11 18334295383333721393
15775835 57 18261399909880191452
16945 1 18265608969182132496
17844478 74 18115317785891664955
18619055 16 18339636733433074012
19422 9 18408892832020391715
20279233 1 17131540666045140302
23402655 69 18114744836927597293
23552423 10 18333728013705971810
25610 137 18042978755478841441
3248919 1 18040987458015951561
8030462 33 18337096943266805037
81228 2 16485862280881840960
9939556 21 18335701594207498844

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
5.23
1.63
0.87
0.48
0.01
0
0.5
-0.63
0.36
-0.08
-0.01
0.09
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.563

> <PUBCHEM_SHAPE_VOLUME>
132.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
