53787290
  -OEChem-05102422343D

 18 18  0     0  0  0  0  0  0999 V2000
   -3.7785   -0.3661    0.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182   -1.3086    0.7357 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3191    0.2360   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -0.8835   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757    1.1528    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348   -0.1689    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401   -1.0859   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8526    0.9505    0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7544    0.4478   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695    1.5451   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838   -0.5191    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385   -1.6073   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    2.0292    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -1.9591   -1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607    1.6717    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294    2.3089   -1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3414    1.7002   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1706    0.3638    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  3  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53787290

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 -0.3
11 0.49
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.45
2 -0.56
3 0.03
4 -0.15
5 -0.15
6 0.08
7 -0.15
8 -0.15
9 0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 10 hydrophobe
1 2 acceptor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0334BA9A00000001

> <PUBCHEM_MMFF94_ENERGY>
27.4374

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18341894103871933977
10857977 72 17131833187556495017
11769659 78 18188205502518668563
12932764 1 18341334490960707324
14325111 11 18412267254802269925
15310529 11 18187085100117028941
16945 1 17632866338583023133
19026448 4 17168143477196119469
20559304 39 18341898497860977864
20645464 45 15985382283119829454
20645476 183 18191881216965971031
21040471 1 17917444068139983341
22445834 79 18337948996201643458
23402539 116 17489292063215624989
23463225 33 18412265016881611702
23552423 10 17980196710094345349
2748010 2 17556572481036215701
369184 2 18187648028600738981
5084963 1 18408884018642076736
53812654 25 17988918998319190229
7364860 26 18272937163285503052

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
5.08
1.41
0.88
0.11
0.13
0.04
-1.07
-0.73
-0.52
0.05
-0.23
0.03
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
451.584

> <PUBCHEM_SHAPE_VOLUME>
121

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$