16227017
  -OEChem-06192423203D

 31 32  0     0  0  0  0  0  0999 V2000
    3.3027   -2.8526   -0.3633 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402   -1.7585   -0.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8591    0.0307    0.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941    0.0555   -0.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    0.5228    0.8069 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    1.9437   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0585    1.4180   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6166   -0.4208   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966    1.8719    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916    0.4442    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541    0.0689   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0236    2.2762    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0116   -2.2096    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908    1.7903    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1603   -1.2480   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166   -0.2834    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809   -1.6492    0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862    1.3928   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    2.9861   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493    2.3130    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306    2.4387    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958   -0.6060   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010    3.3276    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -2.3069    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620   -3.2024   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3670   -1.1182   -1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0705   -1.6187    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390    2.4674    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223    0.1594    1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268   -1.7862    1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742   -1.8032    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 28  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16227017

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.29
10 0.08
11 -0.15
12 -0.15
13 0.28
14 -0.15
15 0.28
16 0.57
17 0.35
2 -0.36
22 0.15
23 0.15
28 0.15
29 0.37
3 -0.36
4 -0.57
5 -0.73
6 0.14
7 -0.14
8 0.08
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
6 2 3 8 10 13 15 rings
6 7 8 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00F79AC900000003

> <PUBCHEM_MMFF94_ENERGY>
38.9603

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.488

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18411704287832685246
10618630 7 18336824294337345136
117890 22 18341335504836869654
12006461 19 18410855434701295024
12553582 1 18410003351971120262
13533116 47 18271240638186701971
14178342 30 18338499856186084696
14251705 54 18119530087646585906
14251731 5 18267307539023444374
15536298 74 18340767164678237032
17804303 29 18343024367471200652
17834074 16 18340205181208456258
1813 80 17603310340467456740
19422 9 18261959540172104416
20281475 54 18336265652705568188
20291156 8 18408319999378864368
20442098 301 18343576369774309790
20645477 70 18044083781828924695
22445834 79 18410574002521523288
2255824 54 18117564139871812028
23463225 33 18338800121159281853
23559900 14 18339916112555889352
7097593 13 18412265047009933216
7364860 26 18267024049596464492

> <PUBCHEM_SHAPE_MULTIPOLES>
329.13
7.93
3.01
0.84
2.29
0.73
-0.01
4.67
-0.91
0.64
0.13
0.32
-0.02
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
678.941

> <PUBCHEM_SHAPE_VOLUME>
188.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
