23530562
  -OEChem-04252400123D

 27 27  0     0  0  0  0  0  0999 V2000
   -1.7400    2.6378   -0.2359 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7532   -0.0834   -0.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158   -0.2989   -1.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975   -0.1293   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340   -0.0699    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9117   -0.6906    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4045   -0.9304   -1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403    1.1400    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -1.2647    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988   -0.0399    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261    1.1549    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052   -1.2499    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600   -0.0244    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -0.1513   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123    0.8656   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6690   -1.7382    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9848   -0.6365    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7224   -0.1141    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -1.9882   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504   -0.5265   -2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727   -0.8787   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772   -2.2208    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703    2.0967    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182   -2.1879    0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110   -0.8474    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246    0.9097    1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3161   -0.1662   -0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23530562

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.14
11 -0.15
12 -0.15
13 0.2
14 0.66
2 -0.65
22 0.15
23 0.15
24 0.15
27 0.5
3 -0.57
4 0.14
5 -0.14
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
3 2 3 14 anion
3 4 6 7 hydrophobe
6 5 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
01670C4200000001

> <PUBCHEM_MMFF94_ENERGY>
30.738

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18120926218532553218
10353120 184 18408041822979202473
11132069 177 18130496509400276521
11206711 2 18336254665905042021
11769659 78 16415472783422000663
12032990 46 18337393850256403579
12119455 92 12607132764340073929
12186901 62 18340494348118185948
12251169 10 10015579515122605474
12932764 1 18131058312428793643
13380535 21 18123757443836112817
13760787 19 16732975427823154747
14289901 80 15697141002167784523
14614273 12 18042962069536502717
14911166 2 18335412500148676727
14993402 34 17749106699181334070
16945 1 18336537283295353347
18186145 218 18113613533977964445
19026448 4 16200143318094555915
19026448 5 16271927172460250163
19141452 34 17632860841272966831
200 152 16153426160036247872
20510252 161 18341333305760860536
20645476 183 17240479247243865186
21501502 16 18119519938685929051
22094290 60 18411419488165970617
22485316 2 17203610376175423286
228727 97 18186520986058613544
23402539 116 18410849958617966734
23493267 7 17167852054996166745
23557571 272 18272941492586241668
23559900 14 18336547222730527360
265663 24 14634864275489066114
2748010 2 18123743162990576267
449060 23 18131347527173773055
53812653 8 18261109638657334923
7364860 26 17985262121614701720
8030462 33 18260536793104531835

> <PUBCHEM_SHAPE_MULTIPOLES>
278.24
7
1.7
1.1
4.18
1.27
-0.3
-1.57
-1.22
-1.3
-0.02
-0.24
-0.26
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
562.719

> <PUBCHEM_SHAPE_VOLUME>
164.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$