17617
 OpenBabel05082101303D

 34 34  0  0  0  0  0  0  0  0999 V2000
   -2.3779   -0.9097   -0.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780   -0.7089    1.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    0.3421    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516   -0.3822    1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270    1.4929   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556   -0.1014    1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4034    1.0544   -1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -0.0351   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606   -0.6392   -1.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032   -1.6829   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -1.0458    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6164   -0.3161   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429    1.0534    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2885    1.8783    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    0.8086    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261   -1.4666    1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270   -0.0737    2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653    2.2536    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    1.9902   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606   -0.8768    1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    0.8484    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0585    1.9337   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281    0.6965   -2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316    0.1375   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221   -1.0078   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219   -1.1504   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -0.0851   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -2.3416    0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   -2.3572   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2527   -0.2634   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007   -0.9564    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328    1.4532    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335    2.8776    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3270    1.5703    0.5775 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 11  2  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 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17617

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.06
11 0.66
12 0.42
13 -0.29
14 -0.3
2 -0.57
32 0.15
33 0.15
34 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 2 acceptor
6 3 4 5 6 7 8 rings

>  <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>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000044D100000047

>  <PUBCHEM_MMFF94_ENERGY>
25.3859

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 16443360774794888856
10130415 120 18113608002461013888
10465860 228 18339081467170941923
10646746 165 17989483017767077520
12162725 195 18408881867185052463
12500047 106 17917987313163401894
13705890 14 14692568857670374150
14123255 352 18334572400483045429
14123260 362 18272658913565455377
14252887 29 13839986594884632976
15775835 57 18333452027987869021
17834072 14 15410894054692402288
17834072 32 18413394241352208393
18186145 218 17386003996720948534
18511873 20 18333724728383213466
19107657 47 17530952588645650237
19107657 9 18410294705219786837
19422 9 17968374658241234898
200 152 12535631569834334962
201361 129 17967252018230069504
20233049 118 18273210902656861824
20621476 66 18340497676971547868
20645477 70 16009847512002200690
20711983 171 18410576205871160980
21524375 3 18410006629089338807
23048698 100 17603859031345615791
23402539 116 17988635285612017700
23402655 69 12967143708595893538
23557571 272 16988834017210955095
23559900 14 17203610394030363282
305870 269 18338513024334404007
4028521 119 17275103908011099905
57812782 119 15123513631294328542
6430166 295 18412824672679539044
74978 22 18267019647127696990
83771 10 9295286140752434927

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
8.08
1.62
1.18
2.95
0.28
-0.19
3.5
-0.48
1.05
0.15
-0.58
-0.09
-0.82

>  <PUBCHEM_SHAPE_SELFOVERLAP>
538.249

>  <PUBCHEM_SHAPE_VOLUME>
164.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
