8044813
  -OEChem-04252422263D

 47 50  0     0  0  0  0  0  0999 V2000
    5.2388    2.2772   -1.0770 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133    3.5436   -1.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246   -2.4852    1.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -1.8672   -0.3067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151    1.5362    0.4576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521    0.8758    1.2845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126   -0.8384    1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947   -1.5364   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169   -0.7386    1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592   -1.3769    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678    2.7855    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756    1.7154   -0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908    3.3462    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694    2.3083   -1.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442   -0.3238    1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128   -1.9556   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -2.5800   -1.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -0.0702    2.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761   -1.5236    0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620   -2.6442   -2.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540   -2.9728   -2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311   -0.5046    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209    0.5843   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771   -0.7020    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111    1.5339   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8673    0.2476    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3843    1.3657   -0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    2.6155    1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769    3.5185    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0425    2.3887   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5028    0.7663   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7517    4.3180    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166    2.6885    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235    1.6172   -1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521    2.5127   -2.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421   -0.9621    2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679   -1.7247   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743   -2.7980   -1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482    0.8745    2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568    0.1506    3.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875   -0.7024    3.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9439   -2.9748   -2.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362   -3.5283   -3.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624    0.7445   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3821   -1.5610    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6354    2.4035   -1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365    0.1173    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 19  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  2  0  0  0  0
 16 37  1  0  0  0  0
 17 21  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8044813

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
11
17
14
5
12
6
13
8
19
3
4
7
18
2
15
9
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.19
10 -0.24
11 0.27
12 0.27
13 0.28
14 0.28
15 0.48
16 -0.11
17 -0.18
18 0.18
19 0.57
2 -0.56
20 -0.15
21 -0.15
22 0.09
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.19
3 -0.57
36 0.06
37 0.15
38 0.15
4 0.33
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.49
6 -0.5
7 -0.09
8 -0.2
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 cation
1 6 acceptor
5 4 7 8 9 10 rings
6 2 5 11 12 13 14 rings
6 22 23 24 25 26 27 rings
6 4 8 16 17 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
007AC10D00000001

> <PUBCHEM_MMFF94_ENERGY>
81.6947

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.698

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17774454797535760315
10670039 82 18042143092952394172
10871710 139 18337956821304749364
11045515 52 18048024465926221351
11221954 11 17975138634584333137
12107698 1 18116715106014276179
12156800 1 17616197767928563029
12403814 3 18340777017560087227
12539773 59 17191554419976299929
13149001 5 17059473240726995155
13583140 156 17753052696200908547
13761468 95 18194707903091459948
13994607 96 18040159538808714317
14251751 93 18412546492227633022
14910302 57 17631468872489631420
15463212 79 18271521000698726962
16752209 62 17703217520371200503
17492 54 18264464283837625653
20764821 26 18267579294510685792
21421566 26 17843960575072125127
21864079 5 18113896066059838490
22907989 373 18200294585779453999
238 59 17467604041454552317
25265897 201 16908958989567302108
26353 1 17481674852405535823
35225 105 17560791130752385133
469060 322 17968946438505018289
5081480 168 16547501821868591853
57527293 21 18339659841164742531
5951187 136 16890871624164747517
6287921 2 17553485782493113317
9862522 239 18339355258572258528
9925002 15 17626678446314334479

> <PUBCHEM_SHAPE_MULTIPOLES>
521.69
7.35
4.09
2.22
9.91
1.27
0.31
3.56
-1.1
-2.61
-2.41
-1.23
-0.71
-1.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1146.957

> <PUBCHEM_SHAPE_VOLUME>
284.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$