454
 OpenBabel05082101303D

 25 24  0  0  0  0  0  0  0  0999 V2000
    3.3460   -1.2206   -0.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556    1.2534    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627    1.7313   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600    0.0958   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315    0.6504   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -0.3625    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429    0.1762    0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7182   -1.4900   -0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468   -0.8340    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703    0.9624    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539    2.0933    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027    2.5961    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596    2.0817   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884   -0.7629   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504    0.4051   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464   -0.1992   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.0763   -1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046   -0.7017    1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867    0.4788    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657    1.0201    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906   -0.3088    1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519   -1.1712   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5987   -1.8015    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0656   -2.3607   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4017   -1.2205    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
454

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
25 0.06
7 0.06
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 8 hydrophobe
3 2 4 6 hydrophobe
3 3 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000001C60000000A

>  <PUBCHEM_MMFF94_ENERGY>
-0.5006

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.311

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 9799694809260634475
10149128 76 9295296044741258553
14128692 85 18259990366006595956
14251710 61 18410016554505805539
14390081 3 9439405735311671137
177051 138 18343301496088577423
20201158 50 18113335327614064067
20211469 16 18411419501087704837
20281407 28 18341050731177153896
20645477 70 18190172585103708087
20653085 51 9655284995076158380
20671657 53 17895187809557611252
20711985 344 17677599883281304101
20828058 19 18272081721479095469
20871998 22 18410853261284423240
21293036 1 16660370281094161552
22485316 2 18408600348905260387
305870 269 11024109828497084132
449060 23 18409733923976878114

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
6.18
1.65
0.84
1.48
0.2
-0.03
-4.47
0.02
0.07
0.17
-0.19
0
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
317.642

>  <PUBCHEM_SHAPE_VOLUME>
116.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
