70834
  -OEChem-05062407293D

 34 34  0     0  0  0  0  0  0999 V2000
   -0.5004    1.0311   -0.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0460   -1.7612    0.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541    0.2596    0.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9156   -0.4278   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2826    0.1533    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147    0.6268   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3789   -0.9052    0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    0.0070   -0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7293   -0.2713    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935    0.6641   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679    1.5859    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173   -0.6258   -0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176   -0.0800    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846    1.2126    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -0.9992   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7902   -0.4699    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0019   -0.9561   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300   -1.1764    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    0.6984    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5741    0.8879   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011    1.1489    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942    1.3962   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4497   -1.4796   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1228   -1.6105    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281   -0.7533    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727   -0.4672   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4989   -1.0444    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7000    0.2897    1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0273    0.4133   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343    2.5933    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -1.3615   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    1.9435    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311   -2.0134   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737   -2.0143    0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 34  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70834

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
45
18
37
24
20
11
12
23
7
35
10
27
8
36
49
3
48
5
28
2
14
16
34
38
30
42
17
44
22
6
47
39
51
19
15
29
41
50
9
26
33
4
32
21
31
46
43
40
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 0.09
14 -0.15
15 -0.15
16 0.63
2 -0.65
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.5
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 9 hydrophobe
3 2 3 16 anion
4 4 5 6 7 hydrophobe
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
000114B200000001

> <PUBCHEM_MMFF94_ENERGY>
36.1883

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 12463570690415405427
10354089 29 17632297882259982208
106641 1 18411411843910141824
10688039 33 18409448068250310681
10693767 8 12468897781656613136
12616971 3 17775280603967611597
12670543 26 7853581222497822379
12714333 28 10807935964198818837
13533116 47 18413389843035970651
13668630 136 15357699687000127707
13685833 64 18113901563454499091
13968360 50 11891324353434282360
1420 363 18114183038526259095
14251718 22 9079115553778330945
14251764 18 18130506418385661365
14252887 29 18131072593780569838
14341114 176 18273496762578585158
15048467 5 12175618490468235354
15183329 4 12757140291448981791
15475509 35 17604691306382941746
15690457 1 18411416259553798615
17834072 8 11458424639719591449
17834076 25 12463572876949352507
20281389 69 13110967500705810523
20645477 56 12031786968430210429
20767249 213 13973965407255751619
21150785 3 15574721300253370406
21267235 1 18342459197831921366
22224240 67 18060412538666024318
23035841 295 16370444462908695521
23402539 116 15574706963557298831
23559900 14 14418427649708937325
246663 6 18410860932671247894
26918003 58 18413109481130951235
28498 318 18113897144576768727
29717793 49 13767922395181833114
300161 21 12391514166199114677
351380 3 15936406758654472963
42 15 18410857663963492429
465052 167 18408604747384626062
5104073 3 18199741454147658368
59755656 215 17530677689665199219
59755656 520 13614517446564837501

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
17.06
1.3
0.82
26.2
0.02
0
-4.94
-5.84
-1.27
0
-0.04
0.01
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.441

> <PUBCHEM_SHAPE_VOLUME>
184.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$