283040
  -OEChem-06192423163D

 17 17  0     0  0  0  0  0  0999 V2000
   -4.2667   -0.3591    0.9501 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6731   -1.3844   -0.0939 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681    1.3904   -0.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357   -0.6089   -0.2586 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957    1.0546    0.0223 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735    1.0949    0.1471 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   -0.1627   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031   -0.1088    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865    0.1679   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445   -0.4102    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2320   -0.6738   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201   -1.6188   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221    0.5122    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500   -1.0473    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079   -0.9158   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207   -1.7450   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7619   -0.3785   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
283040

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.29
10 0.18
11 0.35
12 0.37
2 -0.08
3 -0.57
4 -0.49
5 -0.34
6 -0.34
7 0.44
8 0.2
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000451A000000001

> <PUBCHEM_MMFF94_ENERGY>
14.1692

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 12751239211619437714
12032990 46 18410295774772099550
12251169 10 18272939332101367859
12932764 1 17631999897376205783
14144814 61 18411415081513720218
14252887 29 18272657813990653698
14325111 11 18411133632391196388
14993402 34 12901547957231795147
17844478 74 18260831488307214021
18342897 14 17775569736332680913
18522853 276 18344144782556951072
200 152 18201424892544164855
20201158 50 18407759231147763467
20279233 1 18113900455511503943
20645477 70 18268418045614537327
20871998 22 18128541453520692566
23402539 116 18335411379220260863
23402655 69 18341040840057551021
3248919 1 16588315942435819543

> <PUBCHEM_SHAPE_MULTIPOLES>
211.28
7.59
1.22
0.74
1.83
0.09
-0.08
-1.04
-1.55
-0.19
0.05
0.45
-0.07
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
403.197

> <PUBCHEM_SHAPE_VOLUME>
132.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
