18684688
  -OEChem-04232415143D

 21 21  0     0  0  0  0  0  0999 V2000
    0.3545   -2.5682    0.1207 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    0.3537    0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301    0.4556   -1.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184    0.1230    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669    0.1110    0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864    0.2249   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541   -1.0439    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614    1.3407    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066   -0.9930   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137    1.3916    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323    0.2802   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.3244   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492   -0.8157    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628    0.9192    1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490    2.2592    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344   -1.9003   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315    2.3469    0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447    0.4132   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4477   -0.6395   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4372    1.1083   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937    0.4913   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18684688

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
3
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.15
11 0.14
12 0.66
15 0.15
16 0.15
17 0.15
2 -0.65
21 0.5
3 -0.57
4 -0.14
5 0.2
6 -0.14
7 0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
011D1B1000000002

> <PUBCHEM_MMFF94_ENERGY>
24.3308

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18409448059976101087
12119455 92 14346063248407318585
12251169 10 7853569102200333478
12716758 59 18340487875929395002
12897270 3 18412543206340216169
13380535 76 18335700520465967331
14614273 12 18262794060659862005
14911166 2 18342166791746620037
14993402 34 18259703410567122316
15207287 21 17632576063392591478
15775835 57 17748830747580181996
16945 1 18341324539995982929
19021347 11 18337669711399771219
193761 8 17836363744488165313
20201158 50 17632864139586089468
20645476 183 18040435541891899618
21028194 46 18186802469614605048
21293036 1 18413386553381288877
21501502 16 18053941758518276849
23235685 24 18408315584247371049
23402539 116 18271514373368542852
23402655 69 18125701432767461765
23552423 10 18049158874221175923
23559900 14 18271804666635785712
2748010 2 18051679242792830081
353137 74 18341896238539420649
528862 383 18116143385679808995
528886 8 18410287025691453259
53812653 8 18411415073182261617
57177213 63 18336267821336862155
7364860 26 18126564509722428646

> <PUBCHEM_SHAPE_MULTIPOLES>
237.09
5.16
1.77
0.89
0.35
1.24
0.13
-1.41
1.18
-0.1
-0.17
0.35
-0.11
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
482.419

> <PUBCHEM_SHAPE_VOLUME>
138.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$