41300833
  -OEChem-04252412253D

 50 53  0     1  0  0  0  0  0999 V2000
    5.5874   -2.2138    0.2954 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032    3.4956    2.8364 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2415   -2.9044    1.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4338   -3.4713    1.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3767   -2.1713   -0.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126   -0.0621   -0.8712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123   -0.6974   -0.4365 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1848   -1.0322    1.3755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    1.2420   -1.4748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5837    1.2117   -1.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -0.0012   -0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445    2.3451   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4594   -0.5608   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150   -0.3449   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806    2.4065    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512    3.3137   -0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -0.1917   -1.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6427   -1.4380    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171   -1.4734    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429    0.4538   -1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984   -1.5772   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    3.4363    1.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326    4.3437   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151   -0.6998   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122   -1.9464    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075    4.4050    1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9471   -1.8031    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6729    0.1240   -0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9751   -1.0045   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6220   -3.1838    1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056    1.3443   -2.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410    1.0065   -2.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0919    2.1202   -1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868    1.6700    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690    3.2790   -1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386    0.4783   -2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185   -1.7364    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308   -2.1087    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    1.3356   -1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475   -0.3963   -1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336   -2.6215    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386    5.0978   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043    5.2066    1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4730    0.7452   -1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0288   -1.2027    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2830   -1.2956    2.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9263   -0.4075    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6714   -4.0930    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1498   -3.3961    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1037   -2.3870    2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 27  1  0  0  0  0
  3 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  2  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 22  1  0  0  0  0
 15 34  1  0  0  0  0
 16 23  2  0  0  0  0
 16 35  1  0  0  0  0
 17 24  1  0  0  0  0
 17 36  1  0  0  0  0
 18 25  2  0  0  0  0
 18 37  1  0  0  0  0
 19 27  1  0  0  0  0
 19 38  1  0  0  0  0
 20 28  2  0  0  0  0
 20 39  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 43  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
41300833

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
65
35
53
41
67
4
38
52
42
70
29
46
17
48
50
40
55
32
58
39
45
43
64
59
16
60
26
27
61
49
44
22
57
11
31
56
28
15
63
25
36
69
9
62
34
24
37
3
33
47
54
68
12
20
66
5
30
21
19
6
23
10
14
18
8
7
2
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 1.45
10 0.06
11 0.3
12 -0.14
13 0.1
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 -0.15
21 -0.01
22 0.19
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.08
28 -0.15
29 -0.15
3 -0.36
30 0.28
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.42
47 0.42
5 -0.65
6 -0.43
7 -0.49
8 -0.98
9 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0276336100000001

> <PUBCHEM_MMFF94_ENERGY>
87.8149

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.691

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17910673163867353417
10165383 225 17762350510218029861
11443803 9 16087855920678571813
11456790 92 18341063930851611865
12166972 35 17894634725792773022
12516196 113 18412539886183095854
12788726 201 18119238463719962802
131258 43 18198928975669538566
133893 2 17838014398993536253
13533116 47 18194973066061506619
13540713 4 18115012139471989565
13782708 43 18261678190113851535
13955234 65 18123474044687933049
14068700 675 18113899304602576814
14444916 359 17907570682221985536
14713325 29 17840306623603659998
14950920 106 18127431127761364643
14955137 171 18342457049451565751
15131766 46 15982530202256720434
15338160 23 17702662125861008136
15475509 84 18271822219924979833
15803439 3 12396305867388952448
15927050 60 17836085946319828684
17492 89 18043817696406370351
17686467 74 18339635652314632026
17980427 23 17561367249545391201
17980427 26 17555437784604705237
1813 80 17989493999887658013
20600515 1 18265059028743070245
21033648 29 16558475171673763535
21049683 271 18261119629294955108
21120745 212 18198352758261978156
21304303 172 18058731278340253833
21344244 78 17560532784548999227
21796203 349 18195835004992942187
21927370 108 18340776936140071152
23559900 14 18114177601514264389
244849 19 18044348695744273085
249999 5 18194965381399701829
2838139 119 11095872757371090766
3004659 81 17603305929900566670
3418910 222 18411420571874796800
3421961 26 18262521519431054143
3552219 110 18336845116903506932
437815 12 18411976936683121415
4408954 87 16696414270083398601
469060 322 18266748974226059224
5104073 3 18267318689354143987
5385378 56 18053670457950436065
5895379 119 16628312886232555529
6004065 56 18343009013269378463
613672 6 18272371919366080183
6371380 46 18189605074295906557
6679774 75 17829314033189092568
6697151 62 18267845286097723597
6703917 75 17398972946672126893
6823239 73 17968086586500602425
8863177 126 18188778378553279251
9962374 69 18270674407211303975

> <PUBCHEM_SHAPE_MULTIPOLES>
581.41
13.97
5.35
1.65
6.26
5.34
-0.56
-20.48
-2.55
-3.49
-3.12
0.04
0.99
1.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
1265.34

> <PUBCHEM_SHAPE_VOLUME>
321.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$