12898
 OpenBabel05082101303D

 32 32  0  0  1  0  0  0  0  0999 V2000
   -0.0334   -3.2542    1.5450 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0599   -4.3004   -1.1610 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    0.7364    0.7124 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351   -1.6364   -0.5585 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -2.2519   -0.4355 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790   -0.0401    0.7531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841    1.6859    1.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -0.3587    0.5434 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378    1.5759   -0.7942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042    0.1992    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302    0.2043   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118    0.7169    1.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242    1.2676   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637    1.6210   -1.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303    2.8155   -0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989    0.7425   -1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807    1.2549    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3812    1.8418   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882   -2.8202   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966   -0.1394   -1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985    0.7056    2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393    2.0398   -2.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524    0.6111   -1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252    2.2395   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449    2.9196   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452    3.6874   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723    2.7996   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    0.7557   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372    1.6583    2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5986    2.6415    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4609    2.2786   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1417    1.0616   -0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5 19  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 12 17  2  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12898

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.29
10 0.2
11 -0.15
12 -0.15
13 -0.14
14 0.36
15 0.36
16 -0.15
17 -0.15
18 0.14
19 1.15
2 -0.29
20 0.15
21 0.15
28 0.15
29 0.15
3 1.58
4 -0.14
5 -0.34
6 -0.65
7 -0.65
8 -0.43
9 -0.85

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 10 11 12 13 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
0000326200000006

>  <PUBCHEM_MMFF94_ENERGY>
60.9041

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17905619052527570491
12326174 3 18047746005673557178
12592029 89 18336266743627209409
12788726 201 17903915904720853351
13681431 1 17761499088432049351
15309172 13 18335146392412269061
15906896 17 18118686749290282874
16752209 62 18267578203134649063
16945 1 17632581534769489209
1813 80 17193488040523916623
20645476 183 18336830904313177860
20645477 70 18051683357640453525
20711985 344 17904484361017630966
21524375 3 18409161117105135011
2255824 54 18266744571515146407
23419403 2 16402331377592315495
23557571 272 17552913336277303656
23558518 356 18192135200094688730
23598288 3 18119247505021746722
2748010 2 18339936955863209275
3060560 45 18338792304228911596
4340502 62 18341888564139627449
458136 41 18269012928775871883
474 4 18335986359519821137
5845 1 9475746222170372666
7364860 26 18055626210073748579
81228 2 17905317786388812091
8272917 22 18194407693361382373
9981440 41 16696913787310546208

>  <PUBCHEM_SHAPE_MULTIPOLES>
373.48
4.98
4.37
1.59
5.29
4.01
0.27
-3
-0.59
-4.01
-1.13
-0.41
-0.1
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
713.57

>  <PUBCHEM_SHAPE_VOLUME>
234.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
