70357188
  -OEChem-04162414213D

 39 40  0     1  0  0  0  0  0999 V2000
    2.8167    0.8792    1.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716    3.5393   -1.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689   -0.3282   -1.0536 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.1781    3.4239    1.0197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6709   -0.7263   -1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340   -0.9454   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088    1.0478   -1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553   -1.2752   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1534    0.2997    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4941   -0.8690    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906    1.4537   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993    0.5708    0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290    0.0473    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858   -2.6581   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171   -1.8333    0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452    2.9026   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097   -3.6038    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6254    1.2662    1.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0269   -3.1913    0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048   -1.6035   -2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580    0.0683   -2.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222   -1.7830   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7199   -1.2286   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580    1.7305   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479    1.1634   -2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876    1.1400   -0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830    0.5888    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2227   -0.2120    0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1067   -0.8049    1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742   -3.0482   -1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988   -1.5427    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736   -4.6610    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8805    2.1309    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4706    1.0645    2.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    1.5300    2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708   -3.9225    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448    1.8424    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933    2.8622    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265    4.4121    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 37  1  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  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 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70357188

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.53
10 0.03
11 -0.12
12 0.05
14 -0.15
15 -0.15
16 0.62
17 -0.15
19 -0.15
2 -0.57
3 -0.84
30 0.15
31 0.15
32 0.15
36 0.15
37 0.45
38 0.37
39 0.37
4 -0.8
5 0.37
7 0.51
8 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 18 hydrophobe
1 2 acceptor
1 3 cation
1 4 donor
6 3 7 8 10 11 12 rings
6 8 10 14 15 17 19 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>
5

> <PUBCHEM_CONFORMER_ID>
043190C400000002

> <PUBCHEM_MMFF94_ENERGY>
51.6619

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.545

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18340482279560810130
11086676 242 18125720084760453435
11640471 11 17917990603197657467
12403259 327 15071112028296402013
12553582 1 18194113023649370887
12633257 1 17967812777750209523
12954195 1 17327752098352021244
13140716 1 17830427829133724178
13583140 156 18408329874342049731
13965767 371 17702659922241545995
14790565 3 18336831978530346660
14955137 171 18340218422471466426
16945 1 18119218857431412590
20510252 161 16462192436919565356
20739085 24 18337673023114650448
21041028 32 18049721815331591326
21427221 339 18059575729050213035
21524375 3 18127128808474494149
21665062 11 18269567035375741657
2255824 54 18410299124677785447
2334 1 17252278300095283254
23558518 356 17980762962830131734
2748010 2 17904723797070499142
31174 14 18259988150262342143
350125 39 17830161764463001590
352729 6 17617072038776429846
474 4 18339639044605358307
539174 4 18272354387393602865
59444896 2 13071157358792410324
6786 2 17394498921903654605
6992083 37 17914313715992539207
7097593 13 18339925922698497651
81228 2 17255094776196513198
8509985 295 17977402538259593033

> <PUBCHEM_SHAPE_MULTIPOLES>
369.31
5.57
4.42
1.48
9.2
2.63
0.02
-1.67
-3.7
-3.99
0.11
0.87
0.22
-0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
771.676

> <PUBCHEM_SHAPE_VOLUME>
209.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$