8606
 OpenBabel05082101303D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -2.7555   -1.7046   -0.8534 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -0.2284    0.7148 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276    1.1825   -1.1907 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    0.1109    1.3225 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620    2.4264   -0.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -2.1194    0.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162    0.1414    0.4321 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005    0.9480   -0.6005 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3847   -0.5644   -0.8326 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5230    1.3647    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897   -1.3529   -0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145    1.3006   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426   -0.9872    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686    0.4253    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437   -0.7847    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584   -0.1583   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978    1.4612   -1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9067   -0.7423   -1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411    1.5041    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226    2.3495    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094   -1.3879   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -2.3919   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809    0.7565    1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219   -1.3968    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  6  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  6  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8606

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.29
10 0.14
11 0.14
12 0.57
13 0.57
14 -0.29
15 -0.29
16 1.1
2 -0.29
23 0.15
24 0.15
3 -0.29
4 -0.22
5 -0.57
6 -0.57
7 -0.13
8 0.06
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
1 6 acceptor
5 7 8 9 12 13 rings
6 8 9 10 11 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0000219E00000002

>  <PUBCHEM_MMFF94_ENERGY>
20.2455

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.479

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18041828520187300443
10922523 26 18407759235653389773
11132069 177 18272360988700204274
12032990 46 18335707126024941417
13296908 3 18409449167776872733
13675066 3 18407761451882894585
14181834 199 17969787573600997596
14289901 80 15267063631564670158
15219456 202 18410849945406289964
15775835 57 18339929311258843695
16945 1 18200882781518836428
17834072 14 18409722937503327940
18186145 218 18342740714898422942
200 152 17632007572619952756
21501502 16 18049162460218005879
23402539 116 18340759407787731502
23559900 14 18339638946132567718
2748010 2 18266756846727064878
296302 2 17203326736445336169
3286 77 17489584550483026120
69090 78 18273494589494302367
81228 2 18117292362483018496

>  <PUBCHEM_SHAPE_MULTIPOLES>
322.01
7.09
1.93
1.11
2.47
0.09
0
-0.79
-0.6
-0.12
0.27
0.53
0
0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
634.048

>  <PUBCHEM_SHAPE_VOLUME>
193.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
