22476472
  -OEChem-05032416323D

 24 24  0     0  0  0  0  0  0999 V2000
    0.8211   -2.5875   -0.0982 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1496    0.5285   -0.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    0.6488   -1.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316    0.0761    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317    0.0276    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    0.1027    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4148   -1.0958    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667    1.2237    0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0332   -1.1201    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851    1.1995    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103    0.0434    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    0.5071   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020    0.4461   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359   -0.8825    0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723    0.7960    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361   -1.9885   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135    2.1437    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184    2.1029    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960   -0.9214    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680    0.7779    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189    1.5078   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0817    0.5150   -1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5817   -0.1928   -2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852    0.7759   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22476472

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.15
11 0.2
13 0.66
16 0.15
17 0.15
18 0.15
2 -0.65
24 0.5
3 -0.57
4 -0.14
5 -0.14
6 0.14
7 -0.15
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 13 anion
6 4 5 7 8 9 10 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>
0156F6B800000001

> <PUBCHEM_MMFF94_ENERGY>
24.7947

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18410290294436021343
11206711 2 18272083860410232369
11769659 78 14549015481503087965
12251169 10 8142078775938663685
13380535 76 18408604746957572634
13380536 243 18335414698976733997
13705890 14 15339113567543956009
14911166 2 18272083920423359553
14993402 34 18334859432851745444
15207287 21 17418096529259377286
15775835 57 17894633690331257196
16945 1 18343579646844744009
18186145 218 18342455980104968057
19026448 4 16588024576507999283
20201158 50 17417821655499518860
20523700 14 18410288121018941839
20645476 183 18041559251434019210
20871999 31 18127129903406434887
21293036 1 18343018912967989457
21501502 16 18055916485549030409
228727 97 18060143106851146633
23114952 82 17974277738628506591
231179 274 17458621190136640671
23402539 116 18060419093092047020
23402655 69 18270102519472572277
23552423 10 18123192294827910931
23559900 14 18201722907899049992
2748010 2 17982158221937704841
3071541 37 18337950091397191723
353137 74 18342183223853625153
449060 23 17132112446652003101
528886 8 18410572907167498602
7364860 26 18127978499045541262
8030462 33 18201434727766006491
81539 233 18113897130705825962

> <PUBCHEM_SHAPE_MULTIPOLES>
257.67
5.94
1.69
1.09
1
1.26
-0.29
-1.69
-2.33
-0.44
0.13
0.06
-0.27
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
522.43

> <PUBCHEM_SHAPE_VOLUME>
151.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$