54345675
  -OEChem-05082420553D

 29 29  0     1  0  0  0  0  0999 V2000
    1.2012    1.8697    0.6494 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297   -1.1875   -0.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492    2.4495    0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700   -1.6167    2.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.8358   -1.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160    0.1312    0.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -0.5751   -0.4839 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867   -0.4515    0.7113 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2120    0.9567    0.8532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9168    1.2153   -0.1384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9503    0.0867   -0.0729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3288   -1.5006    0.7103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0161    0.2411   -1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411   -0.2711   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -0.5119   -1.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511   -0.6261    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479    1.1127    1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006    1.3108   -1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4608    0.0802    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883   -2.4785    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674    0.1966   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652    1.1813   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260   -0.8496   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283    2.3687    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276   -2.5168    2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5947   -0.7204   -1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621    0.0143   -2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692   -0.1411   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414   -1.5839   -2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54345675

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.34
10 0.28
11 0.28
12 0.56
13 0.28
14 0.57
15 0.06
2 -0.56
23 0.37
24 0.4
25 0.4
26 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 0.3
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 donor
6 2 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
033D3FCB00000001

> <PUBCHEM_MMFF94_ENERGY>
25.7684

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.791

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18411129225981591013
11206711 2 18338231570563348877
11769659 78 16056875818981474310
12138202 97 17749400281586917346
12251169 10 9223220849864158814
12423570 1 9031361920488786059
13024252 1 18115894956191581346
14115302 16 17749101210382116802
16945 1 18411135822761174907
18186145 218 18334014977730190084
18534176 82 18114481023046227118
200 152 16558751200626668318
20201158 50 18272087218963446310
20645476 183 17022899073029553714
20653085 51 16009039388404367614
20871999 31 18200602401569291756
21524375 3 17473844826519862256
22802520 49 18268713985671380673
228727 97 18334853870911074217
23211744 25 18335698287035227889
23382010 3 17967814993610500871
23402539 116 18338784650771250484
23559900 14 18334574668784433568
2748010 2 18121220049860674818
353137 74 18261104119845996365
449060 23 17988632013295006533
81228 2 18340779139168644160

> <PUBCHEM_SHAPE_MULTIPOLES>
267.09
5.39
1.75
1.43
1.83
0.63
-0.08
-0.62
-3.32
-0.82
0.6
0.24
-0.46
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
535.31

> <PUBCHEM_SHAPE_VOLUME>
155.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$