71544
  -OEChem-10271504453D

 44 44  0     0  0  0  0  0  0999 V2000
    0.3602   -0.8583   -0.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116    1.1335    0.8503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048    0.3997    0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850   -2.9989   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836    2.2271   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    1.1994   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533   -1.6750    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086    1.4442   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004    0.7258   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086   -2.7706   -1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680   -3.9233    0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276    1.4110    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931    2.6485   -1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7435   -0.2545   -1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403    1.2816    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0657   -0.6917   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4624    0.8442    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9250   -0.1425   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473    0.2116    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136   -3.4853   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057    3.1286    0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296    2.2632    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    1.1496   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122   -1.1661    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -1.8721    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    2.0748   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619    0.5302   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728   -3.7236   -1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0738   -2.2592   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -2.1618   -2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116   -4.8848    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9096   -4.1231    1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551   -3.4814    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1372    1.9786    1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232    0.4775    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7544    1.1565    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    3.2341   -1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383    3.2686   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    1.7778   -1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819   -0.6896   -1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7880    2.0486    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258   -1.4603   -1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1315    1.2714    1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9543   -0.4832    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  2  0  0  0  0
 15 41  1  0  0  0  0
 16 18  2  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71544

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
26
34
37
38
32
7
5
21
13
17
27
24
30
18
14
4
10
28
33
25
31
6
12
2
20
19
9
16
22
29
36
3
11
15
23
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.56
3 0.56
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
6 0.14
7 0.28
8 0.28
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 4 10 11 hydrophobe
3 5 12 13 hydrophobe
6 9 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0001177800000001

> <PUBCHEM_MMFF94_ENERGY>
37.1153

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.408

> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 17684939003432815934
12553582 1 17980198582879869759
12592029 89 18409446990481577114
12839892 36 18265315361028618082
13257819 37 17973181787612930590
13533116 47 18271800208475556507
13911882 115 18117579503149243211
15502722 9 18409449163302498830
15842332 3 18059569153666142839
1813 80 17982455888662156990
18785283 64 18260267443421981786
204376 136 18189055459139824365
20567600 347 18339644541958035446
20600515 1 17337020495847202208
20645477 70 18335968780476784439
21054139 6 18126834113636023143
21524375 3 18263073474210350704
2255824 54 18339080380528723083
23366157 5 18261676965314461786
23419403 2 17683288803598185802
23557571 272 16298659495872093853
23559900 14 18197488537563211403
23566358 27 18339086999283998103
23598291 2 18130227043510938293
25147074 1 18059846239318159015
42630746 31 18412543206361198222
458136 41 18408892853358123704
474 4 18408323319367595508
59755656 215 18335979783682044780
6138700 20 18340211791901720294
633830 44 18058732540633475108
7364860 26 18342456993753939158
81539 233 18334572468859117444
9841814 1 18191307065775115626

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
9.09
3.9
1.18
6.7
4.06
-0.19
-4.12
-0.27
-6.73
-0.11
-0.29
0.11
-1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
705.161

> <PUBCHEM_SHAPE_VOLUME>
215.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
