70521526
  -OEChem-04262401563D

 27 27  0     0  0  0  0  0  0999 V2000
   -1.3062    2.7934    0.0712 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -1.2984    0.0545 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2607    1.3211    1.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834    0.1157   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853   -0.9649    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182    0.1654   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752    0.6131    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383    0.1769    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623   -0.9892    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914    1.0903    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -1.1924    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585   -0.0817   -2.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093    0.6342    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211   -1.6484    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742   -0.7350    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997    1.0969   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8834   -0.0738   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944   -1.9487    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041   -0.7966    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3777   -0.0308    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577   -1.7701    1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.1954   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -1.9191    0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.3727   -2.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131    0.0066   -2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320    1.3450    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   -2.7182    0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70521526

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.18
11 -0.15
12 -0.3
13 -0.15
14 -0.15
15 0.18
2 -0.18
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
4 0.14
6 -0.12
7 0.47
8 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 3 acceptor
1 9 hydrophobe
6 8 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
043412B600000001

> <PUBCHEM_MMFF94_ENERGY>
33.8851

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18333726893015355003
10465860 250 18343577422146669152
11578080 2 17532628261615647428
11769659 78 18187080654973505538
12032990 46 18337956804784340963
12236239 1 17749108885129764042
124424 183 18342451530486869446
13288520 33 18409729547405235938
13581323 91 18410013230105744222
13690532 89 18113617893417444059
13862211 1 18411135883677272115
14115302 16 17967820495490324799
14252887 29 17131847455448596910
14993402 34 16443061707547750034
15207287 21 18060698390124667727
15342168 16 14979381989414962250
16945 1 18267604453958736677
17804303 29 18412544305841151688
200 152 18040995150471346039
20201158 50 17917722304795723111
21061003 4 16845575305316397552
21069387 34 17313393322316727050
21501502 16 18341904020915049208
22079108 93 14333118715162070198
232386 152 18409732872047565790
23402539 116 18343293765352919927
23419403 2 18196347386091130429
23557571 272 17987534653013608420
23559900 14 18056769715626563982
23598291 2 17823152150481900396
2748010 2 18269555116836350093
296302 2 14189576329805213223
3286 77 17489584614791575441
568465 68 17131836503355773442
573450 72 18261386686044924984
6992083 37 17750524970476376668
7364860 26 17840033175778809857
76465 3 18271235136001585415
77492 1 17676780798504919412
81228 2 18198368206958382449

> <PUBCHEM_SHAPE_MULTIPOLES>
306.56
7.98
1.97
1.12
3.18
1.11
-0.55
-4.55
1.45
-1.38
0.34
0.95
0.04
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
612.61

> <PUBCHEM_SHAPE_VOLUME>
182.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$