61983
  -OEChem-10271506243D

 29 28  0     0  0  0  0  0  0999 V2000
   -2.5925    2.3651    0.4200 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899   -1.6737   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0617   -1.6157    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410   -0.9432   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776   -0.2051    0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946    0.5533    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842   -1.4811    1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042    0.1019   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628    1.9616    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    0.0114   -1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261    0.9254   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488   -2.7251   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -1.2855   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -2.2013    0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750   -2.1109    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    0.2413    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619   -2.5570    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479   -1.0170    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410   -1.3155    1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    0.3995   -1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281    2.0261    0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496    2.6440   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985    2.3080    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585    0.7109   -1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805   -0.9523   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026   -0.1005   -0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8125    0.3553   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4441    1.2720   -1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387    2.9210   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  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
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61983

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
13
36
6
63
56
15
81
65
47
43
46
16
79
40
23
70
14
69
38
45
61
35
21
57
49
1
3
37
58
74
29
44
18
80
78
25
76
55
52
60
2
10
12
82
66
34
39
17
9
24
67
71
59
7
8
77
73
54
28
19
51
64
75
41
33
68
50
72
83
42
30
62
48
53
5
26
20
31
27
22
11
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.41
10 0.14
11 0.37
16 0.15
2 0.14
20 0.15
29 0.18
3 0.14
4 -0.28
5 -0.29
6 -0.28
7 0.14
8 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 7 hydrophobe
3 6 9 10 hydrophobe
4 2 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000F21F00000004

> <PUBCHEM_MMFF94_ENERGY>
9.0119

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.243

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17039788941742538911
10149128 111 18336546014927072653
10149128 76 18339073792169788129
12932764 1 18268717276054413022
13380535 21 18115036211777544691
13618510 140 18410569561367226581
13764800 53 18261396675912079937
13839132 238 18261962855581025311
14390081 3 18409721889425650343
14648413 74 18338798892645966146
15775835 57 18261391122366638716
17844478 74 18191881234124831898
18186145 218 17917161592947491646
19837323 101 18410569630149805427
20112054 60 18338796818429729400
20304884 271 18339642244055566881
20605781 55 18337665330728087181
20653085 51 18130788923758936119
20671657 1 18265607684908153466
21028194 46 18334850585166127871
21524375 3 18263637377530428151
22802520 49 18272102581998134652
22959321 54 18410846668731351861
23557571 272 18124035895092465638
305870 269 18188474870335869970

> <PUBCHEM_SHAPE_MULTIPOLES>
230.22
5.33
2.42
1.07
0.75
0.77
-0.02
3.14
-0.54
-0.76
0.52
-0.01
-0.14
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
415.63

> <PUBCHEM_SHAPE_VOLUME>
147.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
