70595388
  -OEChem-04252413383D

 34 35  0     1  0  0  0  0  0999 V2000
   -4.2606   -1.2213   -1.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824   -2.1685    0.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502    0.1811    0.6100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2816    1.2825    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343    0.0980   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453    1.0027   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282    0.3887    2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468    2.5970    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533   -0.3543   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071    2.0373   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150    3.6318   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420    3.3518   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1786   -1.2193   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126   -0.8622    1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   -1.1524   -1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016   -2.1682    1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9717   -2.4583   -1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311   -2.9663   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -0.7924    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682    0.1931   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    0.9052   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3284    1.2981    2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442   -0.4516    2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763    0.4664    2.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762    2.8409    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448    1.8383   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    4.6552   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128    4.1575   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -0.2537    1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486   -0.7724   -2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -2.5639    2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -3.0801   -2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115   -3.9833   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7545   -2.0676   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 34  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70595388

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
24
16
14
5
7
15
9
6
18
23
13
22
20
3
4
11
8
10
1
21
17
12
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 0.66
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.14
30 0.15
31 0.15
32 0.15
33 0.15
34 0.5
4 -0.14
5 0.06
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
3 1 2 13 anion
6 4 6 8 10 11 12 rings
6 9 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0435333C00000002

> <PUBCHEM_MMFF94_ENERGY>
52.8006

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 15880726076295008963
11265709 11 18337103454305551891
11578080 2 16952243210926345628
116883 192 18268702806219844365
12403259 327 15983702109299550707
12500047 106 17185591317964366438
12553582 1 18266192650932577307
12730499 353 17974849785797706175
13004483 165 18049133632329489043
13083527 12 18337652175385587168
13538477 17 16741179777489133016
13931106 250 17834102057496195471
15669948 3 17469337937205609494
15906896 17 17323253510439600137
16752209 62 17614285463788614889
16945 1 18336563688891692328
19591789 44 17473265856148171822
20524608 308 17474104302552172248
20626108 58 18127382692877168263
20645477 70 18266173032107414967
20871998 184 17472434148684866136
21421861 104 18268448982516879195
21452121 199 18338500985108030619
21524375 3 17688032332915053244
21731516 1 18192168021918058779
23184049 29 18265050228365239522
23419403 2 17173160531436941140
23557571 272 17910954643835077158
23598288 3 17540566542040719358
23728640 28 17254554898596916379
238 59 17692230247204551975
257057 1 18337381630794871352
2748010 2 18120661223450787104
3060560 45 17904476655719968125
6338986 31 18338230453760841483
7364860 26 18337669848806764333
81228 2 18124312701418613577
8272917 22 18196941178731607679

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
4.86
4.3
1.28
1.31
2.52
0.36
-5.07
-0.19
-2.45
-1.1
0.05
-0.47
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
765.921

> <PUBCHEM_SHAPE_VOLUME>
198.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$