23001441
  -OEChem-10241503233D

 24 24  0     1  0  0  0  0  0999 V2000
   -0.9756    1.2647   -1.6099 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5908    2.3182    0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196    0.0963    0.4356 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7764   -0.0866    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358   -1.1553    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -0.8536   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702    0.5122    1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355    1.3543   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987   -1.1614    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301   -1.0220   -0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0439    0.3440    0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238   -0.4231   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0449   -1.1876    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876    0.2985    1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -2.0584    0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335   -1.2540   -1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889   -1.3217   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102    1.1142    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443   -1.1571    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043   -1.6165   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400    0.8109    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934   -0.5532   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973   -1.1971    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551   -1.1984   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  2  0  0  0  0
  7 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23001441

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
14
29
30
33
19
18
27
35
17
26
8
10
6
16
4
34
31
21
7
13
15
25
28
5
32
3
11
23
22
20
2
9
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.9
10 -0.15
11 -0.15
12 -0.15
13 -0.3
17 0.15
18 0.15
19 0.15
2 -0.9
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.04
4 -0.14
5 0.14
6 -0.15
7 -0.15
8 0.91
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
3 1 2 8 anion
6 4 6 7 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
015EF96100000001

> <PUBCHEM_MMFF94_ENERGY>
30.226

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18270401727646476971
12932764 1 17604716543336556192
14252887 29 18341059626234311539
15219456 202 18131067113022322952
15342168 16 17057228149863482880
15501101 241 18059861726305739603
15848700 24 18337102471243402815
16945 1 18341334478154835674
17844478 74 18273216399924544760
18175812 5 18201440336735143799
18380122 1 18272927254310323312
200 152 15719389546840855722
20281407 28 18412552028129488059
20711985 327 18339366391407181499
20711985 344 18187645761016281897
21501502 16 18191588549373259722
21930827 45 18265614269113941960
22112679 90 17823441356036156245
22802520 49 18058168319712079608
228727 97 17240769488158636146
23402539 116 18261664956538637326
23557571 272 18408606955166601772
2748010 2 17988075583107273364
31174 14 17988638644524057954
5902787 121 17751644488088230195
6333449 129 18339923714784652969
77492 1 16660363653827787434
8030462 33 16298390132639782306
81228 2 18261402109151392857

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.83
1.66
1.13
1.26
0.77
0.18
-2.36
-0.7
1.05
0.21
-0.29
0.15
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
523.998

> <PUBCHEM_SHAPE_VOLUME>
146.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
