59237695
  -OEChem-04262417343D

 25 25  0     0  0  0  0  0  0999 V2000
   -4.6029    0.5354   -0.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471    1.6057   -0.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -0.6047    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049   -0.6523    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677   -0.5784   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439   -0.1724    1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223   -1.0606   -1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -0.1963    1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4697   -1.0846   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5933   -0.6749    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7027    0.7214   -0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464    0.6095   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4965    1.5523    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5152   -1.3936   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996   -0.7951    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219    0.1869    2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046   -1.3982   -1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311    0.1458    2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0480   -1.4395   -1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022   -0.8541    1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9886   -1.5010   -0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340    0.9851   -1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.4702   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010    1.3346    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250    1.3670   -0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  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 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59237695

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
18
16
7
14
9
3
4
19
12
2
11
8
6
17
13
15
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
10 0.2
11 -0.29
12 0.66
13 -0.3
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.5
3 -0.14
4 -0.14
5 0.28
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
3 1 2 12 anion
6 3 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0387E53F00000001

> <PUBCHEM_MMFF94_ENERGY>
22.6928

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 17846778473071254551
11132069 177 15936408948512982267
12006461 19 10375868580460431356
12138202 97 18130788983741383159
12251169 10 14490476399897362922
12670546 177 17059770134631224772
13705890 14 11384114137734903730
13760787 5 17274836735133183354
14252887 29 13117991198453991744
14350558 41 10375872995749985272
14911166 2 16702303468439268914
14943859 89 18334857225022134699
14993402 34 15554447405174416926
15209294 21 17095237016799508308
16945 1 16702302343084315722
177051 138 9151176454492716336
18186145 218 18059028245358459542
19026448 4 18261684726431369490
19026448 5 18260821618367145650
201361 129 17823130134031310522
20281407 28 9151163268584376135
20645476 183 18130222769966062998
20645477 56 18334017211113086282
20645477 70 17703239429558170358
20871999 31 17417241173120564495
21293036 1 17275386512342533146
21339142 149 17604152652384741259
22713019 99 14333130784114799220
22926399 37 17847067700342628128
23114952 82 17701271225875448564
23402539 116 18187079602870301767
23402655 69 17274256141970944881
23557571 272 18263382415291980963
23559900 14 16702025331606844952
2748010 2 16485266568954821162
4047638 21 18261116253070474866
4175511 318 18059575831865560710

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.63
1.35
1.07
0.54
0.28
0.2
4.2
-1.07
0.28
-0.3
0.07
-0.11
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
523.609

> <PUBCHEM_SHAPE_VOLUME>
147

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$