54664212
  -OEChem-04262406073D

 70 74  0     1  0  0  0  0  0999 V2000
    0.8707    4.1963    1.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127   -0.3590    0.9068 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0881    1.3726    0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1155   -3.1807    0.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515    0.5557   -1.2676 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.1084    1.1195   -0.5089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201    1.4953    0.9305 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    2.4404   -0.8623 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0372    1.1378   -1.6715 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1852    2.2742    0.2800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9504    1.5360   -0.4242 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6475    2.5007   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262    0.3320   -1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2480    3.6019    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478    0.1272   -2.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016    0.7777    0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700   -0.9704   -1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970    0.6619    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802   -0.9112   -1.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734   -0.8088   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788   -1.5414   -0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666   -1.3874    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9104   -1.3908   -3.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148    0.9770    1.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -1.3557    1.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7339   -1.9903   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2374   -2.3453    1.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443   -2.4565    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0126    0.2497    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554   -1.1444    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9892    0.9678    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0748   -1.8205    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0085    0.2919   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0515   -1.1023   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0853   -3.8511    1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9198    3.3145   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141    1.3651   -2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    1.6529    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459    2.2329   -1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487    3.0826   -1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    2.8975    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241    3.4522    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296    4.2902    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220    0.9745   -2.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967   -0.3578   -3.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894   -1.6150   -1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910   -1.7712   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7992   -0.4957   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8282   -2.6034   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717    2.4259    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5705    5.0393    1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4457   -0.5586   -3.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777   -1.8633   -3.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503   -2.1268   -2.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4249    0.3249    2.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    1.8257    2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916   -0.3558    2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314   -1.6741    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428   -2.1104   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8562   -3.3252    2.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748   -2.0307    2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7181   -1.8067    0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359   -3.4870    0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2699   -1.6533    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9658    2.0541    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7687    0.8510   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8478   -1.6233   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2736   -4.9259    1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1218   -3.6101    2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0982   -3.6623    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 51  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4 32  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7 16  1  0  0  0  0
  7 24  1  0  0  0  0
  7 50  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 36  1  0  0  0  0
  9 13  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 38  1  0  0  0  0
 11 16  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  2  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 17 21  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 49  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 29  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 27  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 28  1  0  0  0  0
 26 59  1  0  0  0  0
 27 28  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 64  1  0  0  0  0
 31 33  2  0  0  0  0
 31 65  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54664212

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
40
29
47
43
15
18
57
20
62
54
61
31
49
32
22
42
51
52
39
27
48
55
50
33
7
14
38
46
45
60
16
26
21
4
59
53
28
10
56
13
24
6
30
8
17
11
34
23
25
63
9
35
44
5
2
19
58
41
3
36
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.68
11 0.33
12 0.3
13 -0.03
14 0.28
15 0.27
16 0.57
17 -0.15
18 0.62
2 -0.57
20 0.01
21 -0.15
22 -0.14
24 0.44
25 0.14
26 -0.29
28 0.14
29 -0.14
3 -0.57
30 -0.15
31 -0.15
32 0.08
33 -0.15
34 -0.15
35 0.28
4 -0.36
46 0.15
49 0.15
5 -0.81
50 0.37
51 0.4
59 0.15
6 -0.47
64 0.15
65 0.15
66 0.15
67 0.15
7 -0.73
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 cation
1 7 donor
5 22 25 26 27 28 rings
5 5 8 9 10 11 rings
5 6 8 9 12 13 rings
6 29 30 31 32 33 34 rings
6 6 13 17 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
03421C1400000001

> <PUBCHEM_MMFF94_ENERGY>
94.164

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.442

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17346874551205292650
10190206 1 12252182939713970119
10319688 67 16343977013992966959
10369192 42 9727627298375186513
10674148 151 15791731867330698373
11135609 99 18410294709752345558
11136131 41 17836923773885769097
11456790 92 18340501002225372977
1200032 147 11671778269993893868
12013929 112 16878210980226375111
12035758 1 16056884662920646611
12166972 35 17749112184202639956
12422481 6 17704359861559792359
12838862 33 16773796971201899349
12954195 1 14923940107647845997
13583140 156 18197789997592527405
13782708 43 17748825241294951607
14068700 675 18261115132443161648
14930077 153 8574129666423425595
15183329 4 14056721236130319719
15320295 40 17846206749380660877
16126227 98 10735864080488446122
17980427 23 15984809463353401813
18603816 31 17967248698152525387
19841028 212 18260546736518487330
20028762 73 18410578362240993578
20105231 36 18269839711036380678
21033648 29 16271377305177867569
22122407 14 13398332621320544210
23559900 14 18339360894419112689
23569914 152 12397393220702947560
255183 313 16917340420560535789
2747138 104 18343018844981781330
2838139 119 10231746752586623570
437815 12 17167867465054144261
474113 269 18411411800781321919
50009960 94 18337663239000653035
5718773 13 18333450915712717418
6009941 240 18115861902577459429
9896288 288 17913211953828137368

> <PUBCHEM_SHAPE_MULTIPOLES>
681.86
20.09
3.85
2.09
5.16
0.72
-1.04
-20.51
8.55
-0.21
1.74
-0.54
-0.45
-1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1473.264

> <PUBCHEM_SHAPE_VOLUME>
377.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$