3017418
 OpenBabel05082101313D

 23 22  0  0  1  0  0  0  0  0999 V2000
   -1.5953   -1.8067    0.7205 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204    1.2358   -0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856   -0.5843   -0.5692 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3175   -0.9629   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871    0.4760   -0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650    0.0191   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840   -0.3691   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831    1.2132    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641    0.7788    0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -1.0929   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -1.8118   -0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165   -1.3342    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2346    0.0201   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    1.2074   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033   -0.0176   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376   -1.1604   -0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848    1.6692    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982    2.0292    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258    0.5720    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453    0.5428    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405    0.9680    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690    1.7157    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278   -2.2519    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 23  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  6  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3017418

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
120
70
48
83
72
15
124
88
105
76
8
58
23
63
94
5
107
18
114
103
84
41
95
100
108
26
12
125
85
93
17
77
119
66
106
2
59
20
75
71
92
4
45
47
39
98
68
123
44
60
73
116
122
97
27
78
28
53
51
21
34
40
102
49
54
9
81
61
52
104
50
6
31
110
121
67
43
90
62
57
74
87
111
79
64
38
56
35
30
14
25
101
29
36
96
33
115
55
32
91
13
42
11
19
46
117
3
10
89
86
16
69
99
80
22
24
118
82
7
109
112
113
65
37

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
2 -0.57
23 0.18
3 0.29
4 0.06
6 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 8 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
002E0ACA00000046

>  <PUBCHEM_MMFF94_ENERGY>
12.4575

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18264200482113150202
12716758 59 18333730187075779890
12932741 1 18272097097351414374
12932764 1 16877657972515043174
14325111 11 18342737381903483421
14390081 3 18202839950654848336
19973954 147 18340488983888642800
20645464 45 18411419492497965110
20653085 51 17274553001087811273
20871998 184 18270407212383322935
21040471 1 18262238819982611991
23235685 24 18411416172725479233
23552423 10 18113902692941415558
29004967 10 18340771532733732506
3248919 1 18409442613793903182
369184 2 17894904127052008882
6333449 129 18410572907141234994

>  <PUBCHEM_SHAPE_MULTIPOLES>
183.2
4.46
1.59
0.87
2.36
0.36
-0.04
-0.95
-0.49
-0.81
-0.37
-0.22
0.02
0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
326.461

>  <PUBCHEM_SHAPE_VOLUME>
120.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
