160064
 OpenBabel05082101313D

 53 52  0  0  1  0  0  0  0  0999 V2000
   -1.7147    0.2928   -1.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272    2.0603   -1.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860    0.4365    0.3940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0884   -0.3431    1.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757    1.3484    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651    1.2035   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2854   -1.5793    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.3861   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3296    0.6600    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582    0.2231   -1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454    0.0868    1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095   -0.8143   -1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126   -2.5959    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386   -0.2272   -2.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5637    2.4309    1.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    1.1611    1.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2037   -1.0075    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775    0.8639   -1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3148   -3.8138   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096   -0.2685   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057   -0.6755    2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529    0.3113    2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643    1.8250   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6877    0.7236    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685    1.7855    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050    1.8925   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803   -1.3070    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294   -2.0688    2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849   -1.2134   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061   -0.8058    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7768    1.1257   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139    1.4607    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754    1.0656   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7532    0.6220   -1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875   -0.3630    2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355   -1.2289   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -1.6458   -1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9662   -2.9246    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5164   -2.1526   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5405   -1.0170   -2.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935    0.1931   -3.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4611    3.0244    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2285    1.9985    2.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882    3.1114    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1879    0.7333    2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9006    1.9433    2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9348    1.6332    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544   -0.6535   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0805   -1.3327    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5873   -1.8980    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811   -3.5210   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078   -4.3461    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523   -4.5070   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  6  0  0  0
  4  7  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 15  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  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 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 19  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 18  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
160064

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
34
42
15
31
23
4
39
25
47
22
33
28
46
41
17
27
36
53
35
13
19
50
10
5
21
44
18
7
8
12
37
29
38
40
43
20
45
14
52
30
49
26
9
32
6
51
24
48
3
16
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
14 0.06
18 0.66
2 -0.57
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 15 hydrophobe
1 19 hydrophobe
1 2 acceptor
3 10 12 14 hydrophobe
3 11 16 17 hydrophobe
3 8 9 11 hydrophobe
5 3 4 5 7 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0002714000000022

>  <PUBCHEM_MMFF94_ENERGY>
16.4674

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.941

>  <PUBCHEM_SHAPE_FINGERPRINT>
11370993 144 18343021056457623326
11552529 35 18340198717198624114
12523318 42 18270684289155325371
12633257 1 18333736818584523060
13994607 96 15913048775972022047
14178342 30 18337124435611540439
14251764 30 13118583864932869009
14341114 328 18261399970363421236
14713325 29 12175342577411032605
15348495 7 18342170094871720736
15537594 2 17313103025762079506
16994733 274 16271092497949893329
17492 54 14692285089465905707
212916 134 18267885899519626545
23559900 14 18126875735889802022
2838139 119 15195275383721810520
312425 54 18335135380685614202
3459 110 18265324183271251720
351380 3 15502378911408366632
531348 171 8502113867197142472
5924683 9 18337668732247642827
59682541 52 12391522945207823660
6034566 193 12246307141692355379
7064713 232 18336555957633963943
7970288 3 15068631499572237144
85463 6 17458336477023802550
9981440 41 17418099784781329479

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
13.79
2.83
2.1
21.97
2.36
0.78
-4.59
-10.22
-4.65
-0.85
0.07
-0.58
0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
698.678

>  <PUBCHEM_SHAPE_VOLUME>
240

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
