4200704
  -OEChem-05221301423D

 33 34  0     0  0  0  0  0  0999 V2000
   -0.0493    3.3006    0.6404 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347    0.7789    0.4364 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525   -0.6580    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648    1.3334    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300    1.6138    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050    0.9748    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186   -1.1750   -0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -1.4194    1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    0.5458    1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8135    0.7905   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553    1.6574   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -2.5589   -1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6361   -2.8033    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7991   -3.3730   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422   -0.0674    0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0362    0.1774   -1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8506   -0.2515   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2305    1.1340   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    2.2234    1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287    0.5922    1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -0.5460   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5883   -0.9783    2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129    0.6810    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879    1.1198   -2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841    2.3739   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659   -3.0023   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482   -3.4372    2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377   -4.4505   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0757   -0.4023    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540    0.0335   -2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8025   -0.7294   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6866    1.4155   -1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543    0.4202   -0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  2  0  0  0  0
  8 22  1  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  0  0  0  0
 10 16  2  0  0  0  0
 10 24  1  0  0  0  0
 11 18  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4200704

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.38
10 -0.15
11 -0.29
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.3
2 -0.48
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.12
30 0.15
31 0.15
32 0.15
33 0.15
4 0.44
5 0.35
6 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 18 hydrophobe
6 3 7 8 12 13 14 rings
6 6 9 10 15 16 17 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>
0040190000000001

> <PUBCHEM_MMFF94_ENERGY>
82.9928

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18334298707891713638
11578080 2 17316487193260328324
12035758 1 18124891306712439136
12553582 1 17836087775765412819
13083527 12 18048848871676053066
13132413 78 15023871893534681553
13149001 5 17981048827490681268
15163728 17 17241059699378779404
15209289 33 18129670823249225345
15309172 13 18337109080733964577
16945 1 18202277047877683913
17492 54 18117826922812870311
18981168 100 9077387181133234539
20344682 1 17749386026859286029
20600515 1 16817946553842926184
20645476 183 17750510861719604064
20645477 70 18339067195659132559
21421861 104 18120383055408880481
21524375 3 18336262448475277626
21731516 1 17982168916385555735
23114952 82 17970616394751302405
23227448 37 17391082799896879124
23402539 116 18272094907219293428
23419403 2 17761545465716174170
23557571 272 16371016182916575889
23598291 2 17916597406011860417
238 59 18047719806858121149
2748010 2 17834675276627108033
3060560 45 18266159803107067821
34934 24 18200887162486367905
5262128 65 17978785714695909647
589210 1 17979924808615808528
633830 44 18202286947714328949
81228 2 17326321628980430474
81539 233 18261104171174588014

> <PUBCHEM_SHAPE_MULTIPOLES>
369.3
5.33
3.59
1.42
1.11
1.49
-0.11
-2.04
-1.64
-2.21
0.61
0.3
0.31
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
770.69

> <PUBCHEM_SHAPE_VOLUME>
209.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$