25237216
  -OEChem-04242415523D

 46 47  0     0  0  0  0  0  0999 V2000
   -3.5570   -1.6761   -0.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773    2.1337    0.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857   -1.5549    0.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706    0.2841   -0.1327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768   -0.3511   -0.1028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7549    0.3795   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3175    0.4511    1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8509   -0.2493   -1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7569   -0.0433    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7510   -0.9734   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5141   -0.4599   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695    0.4342    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130   -0.0712    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829    0.7961    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -1.4370    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843    0.2976    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -1.0682    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460   -1.9354    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097    3.0040   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1339   -0.6849   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552    4.2409   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706   -1.5165   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5234    1.3816   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2852    1.4734    1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506   -0.1793    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4859   -0.9166   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4258    0.5469   -1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4304    0.8026    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0851   -0.5439    1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3214   -1.9445    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7552   -1.1423   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863    1.2889    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105    1.5223    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327   -2.1381   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3955    0.9886    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207   -3.0002   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953    3.2853    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382    2.5118   -1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8040   -0.0061   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868   -0.1011    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610    3.9715   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095    4.7508    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    4.9380   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6406   -2.2170    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300   -2.1170   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0984   -0.8806   -0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 32  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25237216

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
7
40
27
26
43
9
39
22
15
8
49
44
52
31
54
42
24
48
6
19
30
25
23
53
5
14
4
16
12
45
46
29
17
18
35
28
20
33
36
50
13
41
37
51
32
34
11
2
3
10
38
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
11 0.57
12 0.3
13 0.09
14 0.08
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.28
2 -0.36
20 0.28
3 -0.36
32 0.37
33 0.06
34 0.15
35 0.15
36 0.15
4 -0.37
5 -0.51
6 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

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

> <PUBCHEM_CONFORMER_ID>
018116E000000001

> <PUBCHEM_MMFF94_ENERGY>
60.3318

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.528

> <PUBCHEM_SHAPE_FINGERPRINT>
10937287 8 17471294427468569084
11405975 8 18410854408367856115
12166972 35 18273214200870212920
12236239 1 17632574959179671363
12516196 113 18409165485519359226
12616971 3 18131346445279903477
13590594 115 18336549321978706776
13955234 65 18336824298590290312
14170010 4 18410289238016634336
14251764 18 18131069346189168827
14341114 176 18412544318673572297
14849402 71 18337677524214788656
15183329 4 18411695465780104531
15348495 7 18114750434208487385
15419008 47 17676481735969877133
15849732 13 17989203746725729534
17844677 252 18408887330900826909
18681886 176 18271516568002093490
19489759 90 15841549665997220995
20612939 158 18409449219163804757
21049683 271 18187090563806404092
21150785 3 15502381122963134939
21267235 1 18341898471737804690
21641784 216 17896336718469695596
21709351 56 18411690002644657279
21792961 116 18042116571397504446
221357 26 18261106361682073892
23035841 295 18272931592301762270
23559900 14 18339073899359244073
24771293 8 18127675219279427136
249057 3 18412543231962664911
3004659 81 18342171172338929531
3178227 256 18334301958871065098
335352 9 18412545422939298454
4073 2 18114747147799597739
4214541 1 18341327821693862241
5104073 3 18340200916469618347
67856867 119 18271802479806569353
90127 26 17894907439300306925

> <PUBCHEM_SHAPE_MULTIPOLES>
425.18
18.49
2.84
0.87
13.08
4.25
-0.01
-8.56
0.56
-4.62
0.57
0.84
0.05
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
875.128

> <PUBCHEM_SHAPE_VOLUME>
245.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$