25237322
  -OEChem-05142413413D

 44 45  0     0  0  0  0  0  0999 V2000
   -1.2795   -2.2285    0.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548    4.1739    0.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952    2.7201   -1.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318    0.4932   -1.9778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010    1.2163   -0.8364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255   -1.6755    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365   -0.8337   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4306   -1.9155    1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937   -1.9616    1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156   -0.2778   -0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876   -0.8157    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892   -1.9292    0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   -0.8531    0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6729   -1.4059    1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0839   -0.5639    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357   -0.5194   -2.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087   -2.0017    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905    0.4060    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326   -1.9658   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143    0.4420   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355   -0.7440   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090    2.3290   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901    3.0437    0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    4.8673    1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909   -0.9406    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602   -2.6803    2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909   -2.6222    2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5467    0.3794   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319   -2.8767    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3975    0.0844    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3497   -1.6301    2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0800   -0.1314    0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651   -1.1808   -2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878   -2.9733    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428    1.3401    0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7962   -2.8885   -0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5837    1.3931   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8666   -0.7161   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378    0.9485   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388    3.3504    0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485    2.3395    1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838    5.7262    1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    4.2158    2.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187    5.2293    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  2  0  0  0  0
  5 22  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25237322

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
16
13
39
20
46
42
11
4
18
24
9
37
22
47
27
48
19
2
12
10
6
25
3
31
40
14
44
23
45
43
21
17
26
30
49
28
7
32
8
15
36
35
29
5
38
33
41

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.36
10 -0.15
11 0.03
12 -0.29
13 -0.18
14 -0.15
15 -0.15
16 0.3
17 -0.15
18 -0.15
19 -0.15
2 -0.56
20 -0.15
21 -0.15
22 0.57
23 0.34
24 0.28
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.06
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.37
4 -0.51
5 -0.37
6 0.08
7 0.09
8 0.42
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
6 11 17 18 19 20 21 rings
6 6 7 9 10 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0181174A00000001

> <PUBCHEM_MMFF94_ENERGY>
81.4672

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.535

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17978504231624779417
11112241 14 17626648754720595280
12156800 1 17484563028817762504
12166972 35 16805326596114334542
12788726 201 18052239718613409001
12954195 1 18266748970121164318
13402501 40 18114463448124571298
13533116 47 17979353389672551975
14123250 116 18121776124004062688
14955137 171 18339091483525579203
17980427 23 17845954973881107121
20771845 35 17029401757091130259
20775438 99 17186959595381538255
221357 26 18410855426539115542
23557571 272 18336834104443751486
23558518 356 17403725658817964327
4058900 60 17116074694908507912
469060 322 16588319249550140031

> <PUBCHEM_SHAPE_MULTIPOLES>
466.34
10.85
4.5
1.58
9
8.38
-0.27
-7.88
-0.67
-0.21
2.65
-1.18
0.71
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
973.125

> <PUBCHEM_SHAPE_VOLUME>
263.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$