53494929
  -OEChem-04252400533D

 39 40  0     0  0  0  0  0  0999 V2000
    3.6442   -1.4198    0.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -2.4885   -0.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0763    1.3094    0.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0305   -0.4837    2.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702    1.4702    1.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969    0.4117    0.0853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7984    0.1797   -1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924    1.0572   -0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500   -0.3992    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7643   -0.8467   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6751   -0.6065    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4624   -1.1486   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964    0.7675   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -0.3168   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    1.5992   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313    1.2962    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    1.9360   -1.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5855   -1.1919    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    2.0741   -1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832   -1.9634   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326   -2.9609   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578    1.7250    1.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601   -0.1842   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2922    1.1081   -1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5320   -1.2684   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783   -0.6937   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851    2.6697   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    2.5131   -2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1456   -1.9079    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    2.7125   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2880   -2.5884    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415   -1.1638   -0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0755   -2.5852   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564   -2.5503   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646   -2.7883   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443   -4.0455   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230    2.5098    1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993    0.8758    2.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588    2.1281    1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  2  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 18  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53494929

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 -0.29
11 0.08
12 0.08
13 0.08
14 -0.15
15 -0.15
16 0.62
17 -0.18
18 -0.14
19 -0.14
2 -0.36
20 0.28
21 0.28
22 0.28
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
4 -0.57
5 -0.57
6 -0.42
7 0.44
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 6 7 9 10 18 rings
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0330449100000002

> <PUBCHEM_MMFF94_ENERGY>
89.8316

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.536

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18187369774876186042
12363563 72 17603878801164702729
12553582 1 18043273338954546717
12596599 1 17917723400313337175
12596602 18 17346035688247174783
12633257 1 17917720067075635419
13140716 1 17905318881985527260
13224815 77 18411990152107379077
13544653 18 18409451397055069685
14178342 30 18124886654978111177
14223421 5 18266459815051422991
14251764 30 17772485495334136270
14341114 328 17060347339865704323
14787075 74 17559387166020513129
14790565 3 17757278454668331012
15163728 17 13828128487250565698
15375358 24 18187079559988927821
15880784 105 18131067143166455515
17834072 14 17967811660990380405
19591789 44 18337954468306678206
200 152 18343014476556851837
20028762 73 18131062740525168174
20261772 1 18411136973960343750
20511986 3 18059844061928060461
20645477 70 17968943118806398293
21202864 24 18268987777479080316
22182313 1 18262781992255220388
23559900 14 18187078412874152092
2748010 2 18191005843139891972
3286 77 18343301427569502296
350125 39 18411979157502752278
3797600 57 17346882264481259664
392239 28 17773312546366636105
49207404 50 18410004434329389064
5104073 3 18411696547958681617
5283173 99 17896304832405831429
6438718 38 17629765840178513799
9709674 26 18113338622049061229

> <PUBCHEM_SHAPE_MULTIPOLES>
418.42
9.13
2.69
1.46
1.57
0.99
0.56
2.12
2.53
-1.57
-0.55
0.56
-0.42
1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
888.413

> <PUBCHEM_SHAPE_VOLUME>
233.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$