170898413
  -OEChem-07222408093D

 19 18  0     0  0  0  0  0  0999 V2000
    3.0688   -0.3965    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    0.5364    0.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805   -0.5785   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451    0.1853   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    0.3696    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641   -0.7382    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302    0.0082    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668    0.6137    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -1.2412   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306   -1.2323    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888    0.8193   -0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829    0.8635    0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450    1.0106   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404    1.0027    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363   -1.4083   -0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204   -1.3731    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016    0.2147   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975    0.2068    0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0863    1.1510    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  3  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
170898413

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
48
37
17
47
42
13
32
41
3
43
34
44
20
46
27
10
39
45
16
38
40
8
7
18
24
28
36
25
23
9
14
2
12
15
35
5
4
11
30
19
21
31
6
22
26
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.18
17 0.36
18 0.36
19 0.18
2 -0.82
5 0.28
6 0.2
7 -0.2
8 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 hydrophobe
4 3 4 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0A2FB3ED00000001

> <PUBCHEM_MMFF94_ENERGY>
0.463

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410856563940044616
12932764 1 15575264505972866018
14325111 11 18410856576883313062
20645477 70 17988928812525723134
20719005 15 18410293622951162731
20828058 44 13984668057340085737
22485316 2 17632572756109478894
23402539 116 18202557381173562565
5460574 1 18410575093258418183

> <PUBCHEM_SHAPE_MULTIPOLES>
153.79
7.89
0.83
0.59
1.7
0.03
0
-1.85
-0.04
-0.13
0
-0.09
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
271.491

> <PUBCHEM_SHAPE_VOLUME>
100.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
