70558521
  -OEChem-05032423083D

 47 48  0     0  0  0  0  0  0999 V2000
   -5.2050    0.6016    1.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560    1.3028   -1.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769   -2.8941    0.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772   -2.3176   -1.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0769    1.4103    0.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1483    0.9958    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0014    0.1395    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347   -0.8079   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447    0.4849   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781    0.9587   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579   -1.6272    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913   -1.1534    1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4708    2.4722    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3912    0.1268    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240   -1.3114   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972   -0.5738   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818   -0.3783   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224   -1.0041   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5011    0.9477    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708   -1.1034   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8980    0.8234    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7091    1.5486    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790   -0.5026    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    1.2503   -2.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2545    0.6113    0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7435    0.8494   -0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4831    1.9712   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2340   -1.7914    1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5673    3.0832    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1963    2.8105   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8793    2.6675    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1331   -0.9293    0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1411    0.4000   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8398    0.2173    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    0.2822    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -1.8913   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    1.5571    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744   -2.1383   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995   -3.0915    0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7191    2.5833    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7646   -1.1230   -0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123    1.9314   -3.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3430    1.5749   -2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502    0.2399   -3.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0977    1.2360    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4463    0.3108   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2214   -0.2454    1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 39  1  0  0  0  0
  4 15  2  0  0  0  0
  5 21  1  0  0  0  0
  5 25  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  3  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70558521

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
84
24
7
27
51
56
87
59
85
61
68
52
35
57
66
53
77
6
54
71
12
75
47
73
45
16
69
78
70
43
39
38
36
18
40
14
25
72
65
17
86
79
48
22
3
9
32
5
34
55
83
46
21
63
13
50
15
80
30
33
23
19
60
10
29
67
26
81
62
82
49
44
31
76
64
58
41
28
11
74
8
20
2
42
4
37

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 -0.15
11 0.08
12 -0.15
15 0.47
16 -0.14
17 0.03
18 -0.18
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 -0.15
23 -0.15
24 0.28
25 0.28
27 0.15
28 0.15
3 -0.53
35 0.15
36 0.15
37 0.15
38 0.15
39 0.45
4 -0.57
40 0.15
41 0.15
5 -0.36
6 0.28
7 0.08
8 0.09
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 6 13 14 hydrophobe
6 17 19 20 21 22 23 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0434A33900000001

> <PUBCHEM_MMFF94_ENERGY>
101.5766

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113617902672036424
106641 1 18408608084879871531
10670039 82 13398642627574695794
12035758 1 17894923901894095941
12236239 1 16056602010816883231
12592606 108 11963398466464562961
12616971 3 16298390205622987318
12760667 363 11025798695663447325
13288520 33 7997970168095687683
13402501 40 18341895169034957537
13533116 47 17750232513120850754
13540713 5 17388275690723253999
13668630 136 11891334231979979304
13673619 4 11097855198326547183
13685833 64 11241972581362286576
14341114 176 18260548910019559452
15163728 17 15194187936836296417
15183329 4 12679467478189276380
15461852 350 17846217807919057207
16110190 28 18187929534080480236
17980427 23 18410016576518212791
20157964 124 17917716764414810606
21033648 29 17895755089180880813
21150785 3 12967129419703773896
21403212 168 18333729100870910745
21637258 2 14129347329488453995
22122407 14 17560812059964767920
22224240 67 18410013221948573051
23198884 109 13901913314743953760
23559900 14 18118711862191325767
24771293 8 18410016507878467477
2838139 119 18201716241566539529
312425 54 17748827423492007058
4073 2 18261116326734298562
465052 167 12540702513572878842
5104073 3 17678447581292663184
56616090 284 11167936966196055647
636775 8 11458419104076791208
69474 34 18113341929237345477
9953998 17 18113896096256751440
999808 66 9439111083956142821

> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
20.01
2.13
1.28
13.36
0.52
0.77
-10.57
-7.68
-1.44
-0.05
-0.59
-0.22
1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1024.402

> <PUBCHEM_SHAPE_VOLUME>
273.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$