532064
  -OEChem-06192423163D

 23 23  0     1  0  0  0  0  0999 V2000
    3.6004   -1.4871   -0.8152 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336   -0.9869    0.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995    1.2052   -0.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426    0.3333    0.9326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094    0.2690   -0.1618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5331    0.9684   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4382   -0.2009   -0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320   -1.2432    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715    1.0574    0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499    0.4654    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2253   -0.3807    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221    0.0330   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792    1.6942   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853    1.4876    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5010    0.0212   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2790   -0.5426   -1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279   -1.1505    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0712   -2.2639   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    1.2069    1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508    2.0371    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861   -0.3091    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887    0.2635    0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175   -0.9719    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
532064

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
47
33
38
20
42
40
44
46
41
34
10
15
45
39
5
25
28
7
48
29
11
49
2
16
43
26
35
17
23
3
6
22
24
9
8
30
13
21
27
12
1
37
36
18
32
14
31
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.29
10 0.57
11 0.35
2 -0.56
21 0.37
3 -0.57
4 -0.73
5 0.28
8 0.28
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 4 donor
5 2 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00081E6000000004

> <PUBCHEM_MMFF94_ENERGY>
13.0191

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 13262681409013780886
10465860 71 18114752546815529470
10751810 167 17821733801418978110
10857977 72 10952045688944424899
12897270 3 17676200299241143641
12932764 1 17489586813487886905
14251710 61 18059584538044364366
14325111 11 18260826029229687865
14350558 41 18343868805570817910
177051 138 18131349691900769126
18186145 218 17821445763727042313
20201158 50 18341894069486224486
20279233 1 18201993356760866322
20281407 28 17775002392706778312
20528008 55 10447930564075975793
20645477 70 18273207608068734191
20653085 51 17458349632434952381
20671657 53 18339367370802097972
20711983 138 18131632296538183961
21119208 17 17749384854000592839
22485316 2 17775559857812895775
23403322 49 18200315403449390990
23552423 10 18113329821449893395
3248919 1 18410289228841026833
369184 2 11383841475994148217
528716 315 17167866382875177739
93112 12 18113898268782014447

> <PUBCHEM_SHAPE_MULTIPOLES>
211.52
6.69
1.4
0.95
1.68
0.25
0.04
2.58
1.26
0.26
0.09
0.17
-0.03
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
404.06

> <PUBCHEM_SHAPE_VOLUME>
131.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
