23380003
  -OEChem-05062422193D

 46 46  0     0  0  0  0  0  0999 V2000
   -2.6555   -1.0350    0.5873 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4403    0.3375    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688   -0.3334   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365   -0.6015    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9811    0.5839   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342    0.1277    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851   -0.1579   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681   -0.8181    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5005    0.7446   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728   -0.1217    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7994    0.0011   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8794   -0.5100    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029    0.7925    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011   -1.2785   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3700    0.5582   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4481    1.3266    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0464   -0.7445   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7015    1.1285   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    1.2008   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5020    0.7284    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -0.6844   -1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974   -1.2230    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755   -1.0083   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752   -1.4498    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0054    0.9629    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8839    1.4520   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875    0.9647   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    0.5508    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.0378    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   -0.5209   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177   -1.6749    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538   -1.2386   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4384    1.6141   -0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5098    1.1226    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182    0.2512    1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950    0.7277    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8364   -0.3650   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9073   -0.8554    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6553    0.6653   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258    1.4141    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541   -2.2935   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6907    2.3411    0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7553   -1.3524   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6516    1.6207   -1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4681    0.3471   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0291    1.8607   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  2  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23380003

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.36
10 0.28
12 0.08
13 -0.15
14 -0.15
15 -0.14
16 -0.15
17 -0.15
18 0.14
40 0.15
41 0.15
42 0.15
43 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 11 hydrophobe
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0164C02300000001

> <PUBCHEM_MMFF94_ENERGY>
26.8243

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 16916517952400286326
106641 1 9151169853528844110
10968037 39 18272651247401934803
11315181 36 18060422421923414153
12091667 2 18411704300627806059
13288520 33 11743836968038896267
13533116 47 17386275516253579346
13668630 136 14333408952003829437
13885169 127 18272654524224871184
13964095 4 18413107264242193050
13968360 50 17346885520752552254
14123256 10 14476963385123402164
14251764 18 18259981570609626850
14251764 46 18410856559639789574
14344974 52 18341044212071088685
14617042 71 14490772212846851294
14729087 3 18040996236939816452
15183329 4 18412544292956263080
15461852 350 18342740762090471846
155225 1 17967530139523663749
15690457 1 12751235900532150476
17093844 174 17748830739079755955
18006028 8 16128658553014910152
20281389 69 17530678797070253789
20621476 8 17821728317415647678
21095086 128 12463575071962750508
21095123 145 15647065883931904611
21150785 3 16845573115088661676
21267235 1 9727635008094930154
23035841 295 10663819684752967793
23521765 1 18342459249228876602
23559900 14 17917418866004951625
246663 6 11312056556539653708
28498 318 18408042893349335702
33532 11 11455902343288182284
33684 2 18342457041626242442
4325135 7 18411418406108655340
57583515 80 18409168822371357786
59567204 34 18261671485501318533
59682541 35 9079111155700106716
5969126 39 15195571173512925777
67123 10 17775566456001000776
8209 1 18343585149246424026
9953998 17 11530484428623120093

> <PUBCHEM_SHAPE_MULTIPOLES>
364.56
30.36
1.14
0.81
50.27
0.03
-0.02
6.88
-7.65
-1.67
-0.03
-0.62
0.01
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
706.351

> <PUBCHEM_SHAPE_VOLUME>
223

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$