447083
  -OEChem-05062404233D

 25 25  0     1  0  0  0  0  0999 V2000
    1.2848   -2.2311   -0.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141   -0.3504   -1.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085   -0.2146   -0.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762    1.0094   -0.6258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    2.2715    0.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595    2.2297    0.5912 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2162   -1.2333   -0.3448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267    0.6732    1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3515   -0.3380    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587    1.2446   -0.0133 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1666   -1.6732    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241   -0.0991    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371    0.1594   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264   -2.5953    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228    1.1472   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831    1.4850    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236    0.1976    1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899    1.7322   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0237    2.6676   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116    2.9788    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361   -3.5017    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -2.1415    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -2.8908   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4892   -1.0446   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329    1.8739   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  2  0  0  0  0
  4 15  1  0  0  0  0
  4 25  1  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
447083

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.02
10 0.33
11 -0.04
12 0.2
13 0.66
14 0.18
15 0.81
19 0.36
2 -0.65
20 0.36
24 0.5
25 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.99
7 -0.41
8 0.18
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 acceptor
3 2 3 13 anion
3 4 5 15 anion
5 1 7 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0006D26B00000001

> <PUBCHEM_MMFF94_ENERGY>
13.6535

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.873

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18114459084279393634
12897270 3 18411975892705426821
13380535 76 18409448111441972658
14251711 518 17835795301139619001
15490181 8 18410011031177473322
15775835 57 18341339885476749277
16945 1 18342167903604968978
17357779 13 17615396391877950343
19422 9 18131633349005650623
21524375 3 18261109694861122730
21947302 44 18408322177038176554
22802520 49 18199479933451717822
23388829 49 17323792262927525802
23402539 116 18339910627892734244
23419403 2 16461324892111589407
23552423 10 18195237824450027001
23559900 14 18269571550220307052
23598291 2 17984142556831755325
25 1 18264215724820195268
2748010 2 17764027260906734408
353137 74 18411692201620433041
63268167 104 18267868289552397704
7832392 63 18053383193252217689
81228 2 17612030782062365458

> <PUBCHEM_SHAPE_MULTIPOLES>
269.38
4.42
2.56
0.99
0.11
0.7
0.19
-1.9
1.08
0.16
-0.57
-0.44
0.04
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
559.17

> <PUBCHEM_SHAPE_VOLUME>
154.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$