355450
  -OEChem-09292111453D

 28 29  0     1  0  0  0  0  0999 V2000
    2.3085    2.5255   -0.5962 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994    0.1754    0.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0042    1.8572    1.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157   -2.5460    0.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056   -0.4728    0.1076 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7675   -0.9244    0.3734 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3497    0.7472    0.0136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591   -0.9114    0.1457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4717   -1.3786   -1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361   -1.0252   -1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849    0.2939   -0.3715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1677    0.6189    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    0.8359   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4564   -1.3761    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    1.2674   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    0.3130    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -1.7090    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895   -2.4428   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045   -0.8223   -2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187   -0.9401   -2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662   -1.7892   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241    1.1161   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4005   -0.1390    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0131    0.7036   -0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064    1.5039   -0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2467    1.7676    1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1155    0.1189    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894    1.7021   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7 16  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
355450

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
26
9
18
29
7
16
14
21
13
23
1
25
15
22
10
5
27
28
2
17
30
20
8
11
3
24
31
4
12
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.15
11 0.28
12 0.28
13 -0.04
14 0.84
15 0.16
16 0.49
2 -0.56
25 0.15
26 0.4
27 0.4
28 0.4
3 -0.68
4 -0.57
5 -0.47
6 -0.66
7 -0.85
8 0.58

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00056C7A00000006

> <PUBCHEM_MMFF94_ENERGY>
39.4

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.645

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18339084791390999290
10980938 120 18334853879295416874
11031198 65 18113624468980699878
11471102 20 18261667103969180614
12500047 106 17275378820029856078
12553582 1 17831004737568412226
14144814 61 18409722954762181943
15279307 12 18341608235307742495
15442244 35 18195524787999420019
15775835 57 18342177769355935365
16752209 62 17488725879305090359
16945 1 18260818289635375518
17844478 74 17168141200589198373
18186145 218 18335697282286933892
201361 129 18409449171945317435
20233049 118 17632292341747000073
20645476 183 18201716267236292319
21524375 3 18337952401873150343
22854114 111 18335421257502493225
23402539 116 17489864929953315429
23402655 69 18411411796159196621
23557571 272 17203325671188023139
23559900 14 16917349234566629882
23598291 2 18270949147003729751
25 1 18260266356452396938
2748010 2 17900829563203218902
474 4 18334012830172747289
528886 8 18334568083882299970
633830 44 18410299142042134924
7364860 26 18270681957119809406
77492 1 18271796930539972319
7832392 63 18342737407678555412
81228 2 16313257483836290666
84936 182 18127687347486537600
9981440 41 17477188901173616904

> <PUBCHEM_SHAPE_MULTIPOLES>
289.45
7.09
2.07
0.93
1.58
0.05
0.1
3.04
-0.54
-0.46
-0.11
0.54
-0.12
-1.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
608.913

> <PUBCHEM_SHAPE_VOLUME>
163.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$