4273754
  -OEChem-04162408303D

 46 49  0     0  0  0  0  0  0999 V2000
   -0.4079   -2.5849    1.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389   -0.2047    0.2923 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373   -1.2003    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892    1.0022    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -0.6161    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275    0.7584    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3697   -0.3918    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7838   -0.6970   -1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292   -1.3618    0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586   -2.6059    0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7977    2.2780   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    1.8393    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -0.6759    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858    3.3348   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107   -0.5154   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215    3.1212    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2856   -0.9015   -1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7494    0.1612   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402   -0.1765    2.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -1.0114   -1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589    0.6571    1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584    0.4885    2.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5424    0.3219   -1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020   -0.8425   -2.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201   -0.1771   -2.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    0.5215    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893   -1.1783    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    0.1244   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -1.5952   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808   -3.2900    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511   -2.8313    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551   -2.8633    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566    2.4568   -0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411    1.7446    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    4.3384   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678    3.9591   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8282   -0.0056   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5628   -1.1162   -2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6140   -1.7415   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277   -0.2997    3.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589   -1.5387   -1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1072    1.1805    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6865    0.8773    3.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4982    0.8386   -1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742   -1.2310   -3.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7427   -0.0460   -3.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  2  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 24  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4273754

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
28
29
3
7
30
18
22
24
25
13
9
15
20
21
27
5
2
19
17
8
16
6
10
23
12
11
14
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.18
11 -0.15
12 -0.15
13 0.09
14 -0.15
16 -0.15
19 -0.15
2 0.05
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.33
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.15
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.09
7 0.26
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 17 hydrophobe
1 2 cation
5 2 3 4 5 6 rings
6 13 15 18 19 21 22 rings
6 15 18 20 23 24 25 rings
6 4 6 11 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
0041365A00000001

> <PUBCHEM_MMFF94_ENERGY>
70.2952

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.64

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17385735664354654851
10366900 7 17603859010129209789
10369192 42 17103715561742573092
10906281 52 18266746969004222520
11578080 2 16516253898927914923
11640471 11 17988935508627410353
11725454 13 16880157188388958975
11796584 16 15626230070050929302
12236239 1 17917714600025138881
12403259 415 17822007644782194125
12553582 1 18409169883618585690
12596599 1 18200868573387427879
12969540 114 18260830414760672654
13009979 54 17632577188457491615
13134695 92 18262223435631199734
13140716 1 18263651834769914882
13583140 156 16661470956447533496
13726171 33 15647330780192825004
13782708 43 17385448725890011283
13911987 19 18187090529167096942
14347329 18 16733532828262273940
14790565 3 18191612829351300928
15849732 13 17916880027797664601
16945 1 18334858329292875706
17357779 13 18335140865058293628
1813 80 18200326433099097348
18186145 218 18334288807596366451
18219364 16 18041557065559169401
21033648 29 17531239590934339773
21792961 116 17603874356279869922
221357 26 18262501621016669541
22182313 1 18046068426376917168
23402539 116 18342465803148627114
23493267 7 16081360852068485089
23536364 44 18117836604106908196
23557571 272 14548738417726666587
23559900 14 18338247080634630116
23569914 2 15361042356798592134
238 59 18043782438502275527
2748010 2 18046071729212010178
350125 39 17973459980765440378
474 4 18338508771947314793
57100710 210 15410887474734095213
57527295 17 18041826330038750815
6438718 38 17983300326630152489
7808743 9 15430028834223470871
9849439 229 14781761104041145951
9981440 41 16978123884239447736

> <PUBCHEM_SHAPE_MULTIPOLES>
503.64
9.76
2.7
2.06
6.18
1.9
-0.69
-2.17
-4.59
2.43
0.17
-2.79
-0.69
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1124.611

> <PUBCHEM_SHAPE_VOLUME>
270.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$