30709
  -OEChem-04262400343D

 30 31  0     1  0  0  0  0  0999 V2000
    5.0929    1.4523   -0.0035 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -2.9106    1.5819 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    2.4595   -1.5970 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461   -1.5639   -2.6542 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4938   -1.2451   -0.7180 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1001   -1.6561    0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4894   -2.2912    0.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368    0.3253    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712   -0.9586    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5641    0.6036    1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6469    1.2444   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    1.8318    1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930    2.4726   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944   -1.4265    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335    0.2438   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6247    2.7662    1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190    0.9785   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800   -0.6919    0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422    0.5108   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -2.1448   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276   -0.1203    1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    1.0285   -1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279    2.0585    2.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508    3.1997   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962    0.6269   -1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8956    3.7218    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534   -1.0610    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929   -1.8652   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382   -1.3863    0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3641   -3.0995    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
30709

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.11
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.18
15 -0.15
16 -0.15
17 0.18
18 -0.15
19 0.11
2 -0.18
20 0.28
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.18
4 -0.68
5 1.36
6 -0.35
7 -0.55
8 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
6 8 10 11 12 13 16 rings
6 9 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000077F500000003

> <PUBCHEM_MMFF94_ENERGY>
45.5168

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18042688313116812640
11640471 11 18342174410696973184
11725454 13 16445581634355374069
12403259 327 16810140103064402713
12788726 201 18200579385193071271
13140716 1 18263355889795682674
13583140 156 17605287189845083185
13965767 371 18051143496883355960
14178342 30 18334845117978845330
14251751 93 18271816739218999814
14787075 74 17978790443264784126
15490181 8 17770790009374437047
16752209 62 18059844065574460751
16945 1 17978233751089308043
17492 89 18408602530960663547
18981168 100 17772778007727417759
192875 21 18044653333189557308
200 152 18189889992918652799
20510252 161 18343303707785777411
20715895 44 17473255480067276281
21330990 113 14082917564529217461
21524375 3 17842265966019146563
22907989 373 18131062732361656157
23184049 59 17975412412831638178
23402539 116 17986108732614342894
23419403 2 15603605457640032035
23557571 272 17917435388232461892
23558518 356 18335150798980247130
23559900 14 17773029757747610810
23598288 3 18201709648533420535
23598291 2 18338232653016472038
469060 322 18190753109646482897
474 4 18186805785788559888
6992083 37 18119242861697830554
7097593 13 18189616042608457354
7832392 63 18336544907041599630

> <PUBCHEM_SHAPE_MULTIPOLES>
417.23
7.41
3.46
1.79
5.09
0.02
-0.55
2.17
0.38
-1.56
0.6
-0.58
-0.18
-2.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
822.544

> <PUBCHEM_SHAPE_VOLUME>
257

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$