38235
  -OEChem-04262405513D

 32 31  0     0  0  0  0  0  0999 V2000
   -1.2684    2.2973   -0.7793 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561    0.2045    0.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024   -1.5612   -0.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -0.7237    0.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778    0.5096    0.1846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877   -1.1199    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460   -0.2158    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081   -1.2741    1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515   -0.4884   -1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648   -2.5291   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    1.2271    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5144    3.8760    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580   -0.3958   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    0.1933    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218   -1.9966    1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765   -1.6208    2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650   -0.3303    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647   -0.2804   -1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5249    0.4416   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653   -1.1639   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6373   -3.1685   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1920   -2.4891   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399   -3.0244    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872    1.3110    1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454    1.5557    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    4.0986    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314    3.8507    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041    4.6728   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327    1.4485    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.3169    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961    0.8991   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0109   -0.8292   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  2  3  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38235

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.46
11 0.29
12 0.23
13 0.78
14 0.3
2 -0.09
29 0.37
3 -0.57
4 -0.51
5 -0.73
6 0.06
7 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
4 6 8 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000955B00000001

> <PUBCHEM_MMFF94_ENERGY>
28.6439

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.387

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17255965563710085757
10989021 7 18264213688905859952
11132069 177 18200588228467092242
12532896 13 18048036264169637181
12932764 1 17703783717767653850
17134986 127 17617091404472581845
1741750 31 18195242205179973728
20510252 161 18341612555907464953
20645477 56 18267307534517298624
20711985 344 18337094688562170089
20871998 184 18340495477973912581
20871999 31 18263347239868763743
21041028 32 18191037879274598273
21061003 4 18190467249676785795
21339142 126 18412262847917878418
21339142 51 18261949760336295223
21524375 3 17614844015864511997
2306618 200 18272933799724568184
23402539 116 18340760533022002255
23557571 272 18410579478810437420
23558518 356 18188781517641174618
23598294 1 18335976476398822232
2748010 2 18126011463952750198
58051976 100 18118406137955478398
7364860 26 17690278635465751853
81228 2 18334574607821876833

> <PUBCHEM_SHAPE_MULTIPOLES>
270.26
6.49
3.25
0.94
10.17
3.57
0.04
-1.62
0.02
-3.09
-0.24
-0.77
-0.09
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
497.811

> <PUBCHEM_SHAPE_VOLUME>
174.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$