56604871
  -OEChem-04252410043D

 29 30  0     1  0  0  0  0  0999 V2000
   -4.7877    2.0837    0.2589 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    0.0388   -0.4937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -3.1289   -1.9728 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411    2.3979   -2.0647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168   -1.5687    0.1718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6501   -0.5997    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405   -0.8946    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -1.2629    1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1852   -0.1814    1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750   -0.1114   -1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482    0.3326    0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250   -0.6328    1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    0.6296   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452    0.7248    1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351    0.7948   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -2.4471   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702    1.2128    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    1.0073    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606    1.6051   -1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886   -2.2652    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640   -2.0168    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -0.5525    2.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7714   -0.3982   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376   -0.9053    2.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6619    1.0510    2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6413    1.1789   -1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2240    0.8216    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    2.0868    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753    0.6400    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  7  2  0  0  0  0
  2 13  1  0  0  0  0
  3 16  3  0  0  0  0
  4 19  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  2  0  0  0  0
  8 21  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 24  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56604871

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.19
10 -0.15
11 -0.14
12 -0.15
13 0.38
14 -0.15
15 -0.15
16 0.36
17 0.19
18 0.14
19 0.48
2 -0.62
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.56
4 -0.56
5 0.49
6 -0.14
7 0.17
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
035FB8C700000001

> <PUBCHEM_MMFF94_ENERGY>
42.544

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16515692138606445545
10498660 4 17703505519793156625
11640471 11 18337942484888511978
12251169 10 17458061551629410857
12363563 72 11242254082098238737
12403259 118 18186518817485510737
12500047 106 17917421077718267490
12633257 1 16732982028744978496
12788726 201 17977947113636358503
13583140 156 17240195530589124659
14004458 79 17485062426229769647
14251764 38 17750788836525582781
15238133 3 17168706311085522020
15534591 1 17973179588484127502
16752209 62 18057591252133039639
16945 1 18040712520058839986
1813 80 17480589247940522726
18186145 218 17131845264914867131
19433438 38 14692571035245309896
20361792 2 11386374742094597411
20626108 58 12894512053524156212
20715895 44 17682951103811959293
21475661 188 17096631120529880453
21524375 3 18410853274259132347
21665062 11 17822006463455399056
21756936 100 17608109855448218164
21864079 5 18042979842000605188
23557571 272 17130701875906437378
238 59 14620506874328941428
3472631 163 17703779328153289897
4280585 95 12964921531910971844
474 4 18335985251481146705
6049 1 14491015186839621854
621550 5 15286478705173045426
633830 44 17895758530024509070
7097593 13 17385714760327105426
7615 1 17973149910449977270
81228 2 17556294300036391583
88987 49 18058730363522249718

> <PUBCHEM_SHAPE_MULTIPOLES>
368.79
7.69
2.44
1.83
0.74
0.78
-0.33
-6.11
1.79
0.18
-1.57
-0.55
0.23
-1.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
794.608

> <PUBCHEM_SHAPE_VOLUME>
201.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$