53384870
  -OEChem-04192415233D

 35 37  0     0  0  0  0  0  0999 V2000
    2.7370   -1.6898    0.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882   -2.6989   -0.2107 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1261    0.3660   -0.4148 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -1.5127   -0.1534 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5987    0.2870   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3133    1.6096   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2075    0.4179    1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3228    1.2681    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9100    0.4958   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5734    1.4651    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7751   -0.0107    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839    0.3119   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883   -0.6454    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541   -0.4194   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950    0.1573   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822   -0.0286   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    0.8713    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -1.3093   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351    1.0648   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9771   -0.5722   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303    2.5164   -0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.6730   -1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5373   -0.5155    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921    0.9738    1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1818    0.6815    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    2.1126    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3258    0.4289   -1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9716    1.9844    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4063    2.0438    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7434   -0.4224    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3083   -0.4790    1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997    1.1735   -0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    1.7422    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246   -2.2140   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330    2.0753    0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 32  1  0  0  0  0
  4 14  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  3  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
53384870

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
12
3
11
2
4
7
9
8
10
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.2
11 -0.2
12 -0.1
13 0.54
14 0.18
15 -0.07
16 0.07
17 -0.15
18 -0.06
19 -0.15
2 -0.75
27 0.1
28 0.1
29 0.1
3 -0.65
30 0.1
31 0.1
32 0.37
33 0.15
34 0.15
35 0.15
4 0.57
5 0.22

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 anion
1 3 donor
4 5 6 7 8 rings
6 4 14 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
032E96A600000001

> <PUBCHEM_MMFF94_ENERGY>
46.5024

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17894353306102257233
106641 1 18187369861482076161
10906281 52 18338531780419285697
11796584 16 14045737140512165620
12236239 1 18060700572437188397
12670543 26 12247683760002948843
13073987 5 18114463349825483969
13288520 33 9007061266749156843
13533116 47 18059856117664266638
13668630 136 8718826492298200873
13685833 64 9007057967713243676
14251732 16 18260269663967397249
14251752 14 11527956629815722123
14251764 18 18411418423942340161
15048467 5 18342457041083183321
15475509 35 15864621744827068322
17834072 8 11959729373922835933
17980427 23 17895197769940569503
18006028 8 8286202747059213558
18222031 100 8790885185599466502
20281389 69 18334573533895475365
21150785 3 17703782644421404261
21236236 1 18338516464803863143
21267235 1 18262800662599530810
21521721 280 18343868839629889289
220451 1 16128655233105449599
2215653 11 11815895660618118540
22224240 67 18261110790441942579
23081809 10 17917422087193655815
23402539 116 18271518797274418302
23559900 14 12751224922563982975
293599 30 18341894103808682359
300161 21 18411695478938877879
3014965 18 11887959834609286268
335352 9 18410856586232650020
3472631 163 18339086011937581124
34934 24 18411133653834702638
3545911 37 18334013882919613926
4340502 62 16877661253569507378
4463277 17 18343302557109107753
5104073 3 17897161326114703161
5486654 2 18342177782056201509
5758199 1 18343305864497319291
59682541 35 17968381246605152753
59682541 52 17346052095407374828

> <PUBCHEM_SHAPE_MULTIPOLES>
369.31
17.13
1.72
0.79
8.99
0.84
0.06
-9.29
2.4
-0.81
-0.03
-0.22
-0.09
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
777.825

> <PUBCHEM_SHAPE_VOLUME>
207.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$