132327093
  -OEChem-06192423313D

 32 33  0     1  0  0  0  0  0999 V2000
   -2.7106   -2.1291   -0.8443 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091    1.0480   -0.5030 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547    0.1196    1.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892    0.4627   -0.3213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    0.0065    0.3301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4385    0.5608    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    1.3406    0.4236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7262   -0.4875    1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -1.2315   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580    2.3626   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7257   -1.2119    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    1.7241   -1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440   -0.0757    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633   -0.9411   -0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021   -1.5480   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255   -0.2435    1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775    1.2606    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459    1.8846    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272    0.3446    1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496   -1.1700    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754   -1.0069   -1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255   -1.9011    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728    2.8522   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    3.1403    0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3666   -1.8861    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3600   -0.5059   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997    2.5066   -1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561    1.0445   -2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    0.2213   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535   -1.0758   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207   -2.1783   -1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450   -1.4403    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132327093

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.46
11 0.23
12 0.28
13 0.62
14 -0.14
15 -0.3
2 -0.56
29 0.37
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.73
5 0.28
7 0.3
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
5 1 5 8 9 11 rings
6 2 5 6 7 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
07E326B500000002

> <PUBCHEM_MMFF94_ENERGY>
29.95

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.453

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 17458898344798445873
10618630 7 18410858776075178862
11046707 91 18341616988624996014
11127187 94 18261670372412971373
11543360 7 13984663697805849107
11769659 78 18129943523998023383
12202030 40 18130495392814254976
122479 349 9079111155225567026
12491281 212 12541232461071567495
12553582 1 18260545645080050066
12841375 7 18341333395875805686
13024252 1 15936990534429857561
13296908 3 18411696574076404064
13571099 52 10087651385462961945
15061688 2 12103296936704834931
16945 1 18201730582377730385
17804303 29 18059868263172091403
18186145 218 16370728161982275948
19141452 34 18272934938249902567
20281407 28 18411701006134454866
20281475 54 18270684280417197367
20361792 2 18260830444334586471
20645476 183 16951694571076024957
20645477 70 18046900756690128167
20653085 51 12324228443355161888
20671657 53 17022618702138694708
20711985 344 17968080998389655445
20871998 22 18337953497031820920
20871999 31 18187367601633017604
21061003 4 17989203733323966648
21296965 67 18335422395563533025
23402539 116 17749392529845771966
23557571 272 18334845135143312432
23559900 14 18266167350113283696
25 1 8502110559697446518
2748010 2 18189880058680422141
449060 23 18410854395039822946
465052 167 18191606318196581291
7364860 26 18052258697768071329
8030462 33 16950282884488255968
81228 2 18187358792460460153
83771 10 18412552015444721330

> <PUBCHEM_SHAPE_MULTIPOLES>
295.82
6.58
2.24
1.21
5.27
0.32
0.11
-5.06
0.17
-0.53
-0.83
-0.24
0.17
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
589.867

> <PUBCHEM_SHAPE_VOLUME>
177.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
