52918385
  -OEChem-09272320573D

 31 32  0     1  0  0  0  0  0999 V2000
    0.4818    1.8398   -1.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4519   -0.8300    0.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725    2.1004    0.5131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672   -0.9023    0.8681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3157    0.2381    0.1719 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0884    0.2099   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    0.2996    0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -1.2514   -1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462   -0.4313    1.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8766   -1.8984   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243    0.8747   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194   -0.2410   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166    1.2966    1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059   -1.3048   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797    0.7092   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461   -0.1487    0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266    1.3502    1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168   -1.3047   -2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935   -1.8017   -1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.2177    2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362   -1.2846    2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947   -2.7030    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602   -2.4123   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899    0.5801   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235   -0.9614   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028    0.8315    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104    1.9462    1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868    2.7594    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1202   -0.4781   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278   -2.0731   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845   -1.7470    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52918385

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.27
11 0.45
12 0.28
13 0.28
14 0.28
2 -0.56
28 0.4
3 -0.68
4 -0.81
5 0.33
6 0.06
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0327787100000001

> <PUBCHEM_MMFF94_ENERGY>
41.2116

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12578995707502506278
14993402 34 18114464564995059318
16945 1 18130494327657227142
19010151 120 17749654247408464312
21501502 16 18268434534025283842
22112679 90 18115592521811402480
23402539 116 18339912809910258814
23419403 2 17686850198922536181
241688 4 18190470350447903422
2748010 2 18129660781615479511
5084963 1 18200328657538611470
528886 8 17827669992004695582

> <PUBCHEM_SHAPE_MULTIPOLES>
265.52
3.75
1.87
1.36
2.93
0.26
-0.06
-1.31
0.08
0.53
0.16
-0.61
0.24
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
551.984

> <PUBCHEM_SHAPE_VOLUME>
149.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$