70615475
  -OEChem-04232416563D

 44 44  0     0  0  0  0  0  0999 V2000
    4.4831    0.3460   -1.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538   -0.3997    0.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -1.9785    0.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6090    0.8099   -0.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7630   -1.1982    0.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   -0.5716   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811    0.0444   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5290   -0.5570   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544    0.3817    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423    0.6489   -0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272   -1.4841    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -0.8933    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    0.9570   -1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -1.1761   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764    0.1109   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7223    0.0704   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1623    1.2327    1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2899    0.5239   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    1.3785    2.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6148   -0.0831    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9358    0.3713    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9150    1.4662   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2282   -1.4578   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8230   -0.9152    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    1.3893   -1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -2.4423    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    1.9095   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298   -1.9025    0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453    0.3064   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001    1.0299    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5448   -0.6494   -0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    0.3745   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0860    0.9528   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013    1.8971    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471    1.4463    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2898    0.7254   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5367    1.0215    3.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2888    2.4381    2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0062    0.8502    2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0080    0.1533    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1632   -0.5352   -0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6891    2.3853    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8417    1.7080   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9417    1.1636    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  2  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 20  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 17  2  3  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70615475

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.16
10 -0.15
11 -0.15
12 0.42
13 -0.15
14 -0.15
15 0.34
17 -0.29
18 0.34
19 0.14
2 -0.56
20 0.66
21 0.28
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
34 0.15
4 -0.43
5 -0.57
6 0.09
7 0.08
8 0.14
9 -0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 16 hydrophobe
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 acceptor
6 6 7 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
043581B300000001

> <PUBCHEM_MMFF94_ENERGY>
46.3712

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.538

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17603305968190807509
10299344 5 14996283621526529817
11135609 127 15266763517178852056
11315181 36 17131835379171399467
11646440 116 18411989073838953704
11719270 70 18186801365819144434
125118 31 18342740732094701169
12838862 33 18260814996466357765
13533116 47 18341047416175168642
13668630 136 8286200557227305321
13685833 64 11746933179096036264
13968360 50 15051740759302429612
14123256 10 12679461980267179453
14170010 4 18410293609765742988
14251764 18 16443345377263155525
14251764 46 18408042905690730358
14344974 52 17917422143772288909
18006028 8 8574710191867941799
18335252 114 16559030506766460952
20157964 124 16845576422635395060
20554085 129 18411688890316940099
21033648 29 18199456835803266218
21150785 3 15698278911398986621
220451 1 15574714729090525234
22224240 67 18408601466319736175
23402539 116 18410291445423992551
246663 6 9439400242676344413
300161 21 18272650152032644527
33532 11 13117995596041807657
335352 9 18187369851974354398
34797466 226 16774082873082142828
3545911 37 18409169913535897342
4072396 5 18040430001948232938
4073 2 17385736836949649603
4325135 7 15267344015561827769
4340502 62 18334855017746924834
465052 167 15213012748735692290
5104073 3 18116706322890558505
5283156 175 13830138273914661388
5385378 56 18041558044490394995
59755656 520 16515404110037629899
8209 1 18408044004928019149

> <PUBCHEM_SHAPE_MULTIPOLES>
423.4
24.65
1.42
1.11
34.37
0.08
0.31
-9.6
1.72
-0.23
0.45
-1.83
-0.4
1.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
853.897

> <PUBCHEM_SHAPE_VOLUME>
248

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$