17697
 OpenBabel05082101303D

 46 45  0  0  0  0  0  0  0  0999 V2000
    5.8501    0.0618   -1.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314   -1.4706   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534   -2.1853   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859   -2.2468    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833   -1.4293   -0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418   -1.5883    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218   -1.2626    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109   -0.1693    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6675   -0.5305    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5179    0.4614    1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6419    0.9266    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    1.8718    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0191    1.5902    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951    1.8841   -0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9387    3.0352   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470    1.0516   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1700   -0.4637   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -1.3691    1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635   -2.2721   -1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -3.2038   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953   -3.2598    0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927   -2.3568   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156   -0.4462   -1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3790   -1.9661   -1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   -1.5640    1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416   -2.2153    0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530   -0.7069    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4595   -2.2546    0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    0.4838    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203   -0.2135   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0543   -0.5602    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3819   -1.0918   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3990   -0.1910    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725    0.5186    2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362    0.9760   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9589    1.4965    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473    2.2727    1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338    2.5313    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4429    1.5604    1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7004    1.0351   -0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7692    2.9124   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630    1.5603   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5472    3.0963   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9331    3.4923   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2876    3.6240    0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066    1.3910   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17697

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
14 0.06
16 0.45
46 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 15 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
000045210000002B

>  <PUBCHEM_MMFF94_ENERGY>
2.2989

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 18060423504318554030
10730089 43 18335135350388474063
10753850 27 9799690403077674599
11056379 131 18197495349482635127
12633257 1 15936695959955543583
14251751 18 9871750182858343313
14251764 38 18052535470515274273
14251764 75 18342462491903344625
14341114 328 17240477048088253578
14848178 5 9295298234979316459
14951699 99 17822295622297427365
15183329 4 17203061750222829074
17834072 32 18342452626230992307
270888 7 18410007728516551049
2838139 119 18270667723766553809
3057174 1 17060053710374743999
32948 21 18059580251983162870
439807 62 10951757600309409277
59682541 35 7925627753728586206
59682541 52 16343423912367595044
633830 44 18267296728764625918
6438161 24 9223223032551635249
7062679 13 9294995887168669225
76465 3 9727637215254550011

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
16.59
3.12
1.13
3.84
0.84
0
15.51
2.52
2.7
0.39
-1.16
-0.05
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
582.164

>  <PUBCHEM_SHAPE_VOLUME>
207.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
