356759
  -OEChem-09272321133D

 45 46  0     0  0  0  0  0  0999 V2000
    1.4204   -2.0614    1.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103    0.9684   -1.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959   -1.5860   -0.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2983   -1.7280   -0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9586    0.2591    1.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287    2.6325    1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796    2.7984   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821    1.5041    0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587    1.6035   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146    1.7605   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8079    0.2322    1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -0.8104    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959    0.7180   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122    1.4832    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -0.5676    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271    0.6059   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343    0.3651    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490   -0.5119   -1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026   -0.6323   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424   -2.9135    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0915    0.8290   -2.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2969   -2.2473    0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8887   -2.7014   -1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199    2.4687    2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892    3.5725    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283    3.0454   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906    3.6716    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    2.7608   -0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0773    0.0388    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749    2.2563    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358    0.6896   -1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294   -1.2459   -1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154   -3.0331   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686   -2.5114    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750   -3.8948    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511    1.5327   -2.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8133   -0.1961   -2.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624    1.0549   -2.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4055   -0.5743    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385   -3.1556    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703   -1.5978    1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095   -2.5414    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295   -3.1557   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8834   -2.2905   -2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6351   -3.5025   -1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  1  0  0  0  0
  4 23  1  0  0  0  0
  5 17  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
356759

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 -0.15
11 -0.15
12 0.08
13 0.08
14 -0.15
15 0.08
16 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.36
20 0.28
21 0.28
22 0.28
23 0.28
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
39 0.45
4 -0.36
5 -0.53
6 0.14
7 0.14
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0005719700000008

> <PUBCHEM_MMFF94_ENERGY>
101.0766

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.531

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18267019445185086947
11578080 2 18191840414877892468
12403259 327 13685743917080178629
12553582 1 18412256238422230393
12596599 1 17846508044882284931
12633257 1 18131354090200396795
12788726 201 18199204913658476752
13224815 77 18113609097477168881
13257819 101 14996859843714711044
14787075 74 18126847325051039904
15375462 189 18410572855807356105
15537594 2 18338528507638297465
16752209 62 17914603965540189817
17349148 13 18041276570325632392
17492 54 17532095079927002020
20281475 54 18412820300571760089
20291156 8 18341607127232287417
21634736 98 18270114763527423732
21731516 1 18271227379269335177
22950370 63 18412833494774389041
23379529 103 18130796603308811166
23419403 2 16374421507593237849
235170 7 16443342083281903815
23598288 3 18199174110010260829
238 59 18115862078269632641
2818148 4 18413386540470266639

> <PUBCHEM_SHAPE_MULTIPOLES>
443.98
8.98
3.23
1.56
2.05
0.89
-0.68
3.58
-2
0.21
0.37
-0.8
0.15
-2.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
936.973

> <PUBCHEM_SHAPE_VOLUME>
251

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$