70559910
  -OEChem-05042414223D

 36 36  0     1  0  0  0  0  0999 V2000
    3.0975   -0.6886   -1.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356   -0.4827    0.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867    0.1619   -0.3406 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3035   -0.9865    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    1.5810    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -0.1216   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -1.1077    1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726   -2.3774   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    2.7503   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878   -0.6898   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569   -0.9797   -1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201    0.4781    0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979    4.1193   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194   -1.2380   -0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825    0.2198    1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322   -0.6382    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5687    0.1876   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587    1.7060    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107    1.6963    1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033   -0.1767    2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015   -1.8858    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192   -1.3761    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519   -2.3534   -1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408   -3.1084   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161   -2.7675    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9694    2.7169   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    2.6491   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -1.4395   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565    1.1310    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784    4.2225   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729    4.2752    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1023    4.9082   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264   -1.9025   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369    0.6820    1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484   -0.5023   -1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929   -0.8395    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 35  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  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 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  2  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70559910

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.66
11 -0.15
12 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.57
28 0.15
29 0.15
3 0.14
33 0.15
34 0.15
35 0.5
36 0.15
4 0.06
6 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
3 1 2 10 anion
3 4 7 8 hydrophobe
4 3 4 5 9 hydrophobe
6 6 11 12 14 15 16 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0434A8A600000001

> <PUBCHEM_MMFF94_ENERGY>
44.0066

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18411417349409680125
11132069 177 18201149971323752178
12553582 1 18409732833176582135
13132413 78 18341336625728466357
14993402 34 18413110558688052007
15490181 8 17762052546476124016
16945 1 18408326587732303631
19868273 325 18337386046079209037
20361792 2 18410283705713466351
20645477 70 18193266619561988519
20671657 1 18049725414498374316
20671657 53 18411128152208111999
20711985 327 18411132554285755372
21041028 32 18336278881010122417
21061003 4 18259981582956438823
21339142 126 18195241127105960122
21524375 3 17543903967842850349
22112679 90 18269855162824666637
2255824 54 18266462186010552749
23388829 49 18413671313897302153
23402539 116 18412819167027513078
23419403 2 14427336927608560523
23557571 272 18265607685266485894
23558518 356 17253151337738812388
23598291 2 18200605786404258941
2748010 2 18266718277641393004
305870 269 17977666742592674373
3286 77 17968376861643847347
34934 24 18264206911689936729
4175511 71 18340218435398533973
474 4 18122340456515408496
568465 68 17458926888829238459
6992083 37 18201171948824341257
7364860 26 18197498634905087333
81228 2 17974008349289222969
9981440 41 12760294888481662782

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
5.21
3.13
1.22
1.84
4.59
-0.21
-2.4
-0.1
-1.63
0.5
-0.05
-0.36
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
641.572

> <PUBCHEM_SHAPE_VOLUME>
185.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$