70517022
  -OEChem-04262405373D

 34 34  0     1  0  0  0  0  0999 V2000
    0.8380   -2.2180   -1.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817   -2.5829   -0.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809   -0.4936    0.0046 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4089   -0.6395    1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9159   -0.9330    1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357    0.2049   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947   -1.8598   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469    0.1732    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909    1.0222   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201    0.0267    1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305   -0.0072   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307    1.6615   -1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6599    0.6657    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996    1.0366   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152    1.4831   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3700    2.4602   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903    0.1220   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292    0.2797    1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0961   -1.4532    1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -1.8909    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134   -1.0539    2.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6084    1.1581    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2122    1.1679   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -0.6157    1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478   -1.0097   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077    2.2973   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507    0.5238    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804    1.0414   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5442    0.7202   -0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9810    1.9798   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563   -3.1037   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0476    3.1242   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518    2.8416   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    2.5184    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 31  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  3  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70517022

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
22
60
54
42
13
43
41
44
17
48
57
55
59
27
25
14
45
37
24
35
62
7
9
61
18
47
38
53
2
15
36
52
31
32
40
49
26
56
46
50
33
6
11
30
39
3
19
63
10
23
51
5
8
4
21
29
28
12
34
20
58

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
10 -0.15
11 -0.29
12 -0.15
13 -0.15
14 0.14
15 -0.15
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.2
30 0.15
31 0.5
5 0.14
6 -0.14
7 0.66
8 -0.29
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
3 1 2 7 anion
4 3 4 5 8 hydrophobe
6 6 9 10 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0434011E00000001

> <PUBCHEM_MMFF94_ENERGY>
25.6597

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 14562530682494368098
12173636 292 18059857311179650920
12186901 62 18272092759260599262
122479 349 18187368761506354400
13296909 8 15719390595139865199
13544653 18 9223230741411218088
14123255 52 18333730238958187864
15342168 16 18342179912850883025
15534591 1 18260547883169123482
15775835 57 18334294283985831840
1741750 31 18271518793026878136
17834072 32 18410012130420458908
1813 80 16552852114010837759
18186145 218 17417801846804479392
18222031 100 13334745621580442434
19786989 88 18340485547935866083
20361792 2 11386662762643535299
204376 136 18413109442117659783
20645476 183 18412255147363627354
20645477 56 18341897454431968368
20671657 53 12175620698323966952
20871999 31 18058729255357338342
21069387 34 12463574010493801192
21756936 100 17750240373691288196
21864079 5 17822849918071302604
22907989 373 17985817357642751279
23227448 37 18115875272615179956
23419403 2 17622216408521725802
23526113 38 15625926677808816386
23559900 14 17461424833239899443
25 1 17774723065034614506
3729539 64 17910422518793862206
458136 41 18129669590968326587
76465 3 8357959045099886033
81228 2 17839715386579305043
81539 233 18339359647870969259

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
8.18
2.35
1.38
4.92
0.28
-0.13
-6.84
-0.02
0.6
0.92
-0.17
0.4
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
637.858

> <PUBCHEM_SHAPE_VOLUME>
185.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$