3083688
  -OEChem-10201915493D

 27 27  0     0  0  0  0  0  0999 V2000
   -3.5433    1.3914   -0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2697   -1.2761   -0.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803    1.1272    1.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4549    0.3131   -0.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675    0.5508   -1.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0197   -0.8190    0.2993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493   -0.2673    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    0.7370    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209    0.4023   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.6062    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    0.0814    0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857   -0.9367   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324   -1.9409   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265   -0.6256    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338    0.1349   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894    2.7338   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667    1.7621    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110   -2.4196    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050   -2.9882   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770   -1.6258   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8784   -1.6178    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -0.0781    1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434    3.0018   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376    2.9218    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532    3.3870   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3359   -2.2447   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8920    0.8095   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3083688

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 -0.15
11 0.54
12 0.08
13 -0.15
14 0.36
15 0.66
16 0.28
17 0.15
18 0.15
19 0.15
2 -0.53
20 0.37
26 0.45
27 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.73
7 0.09
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 4 5 15 anion
6 7 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
7

> <PUBCHEM_CONFORMER_ID>
002F0DA80000001B

> <PUBCHEM_MMFF94_ENERGY>
47.2501

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.656

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18271512191187708985
12173636 292 18337383855682792141
12186901 62 18413670201695724023
12390115 104 18129112117499199673
15375358 24 17561075900396227154
16945 1 18339344358325394411
17804303 29 18272086140963571867
17834072 32 18189897509280446853
1813 80 14332865828099585616
18186145 218 17846493725223813641
19026448 5 18040429962971780634
19422 9 18113613456689892818
1986462 14 18201720652065110955
200 152 14836405813549039978
20279233 1 17561365089144997710
20300324 65 18409167739949830855
20325693 3 18412269423786972421
20645476 183 18333450954161934850
20645477 56 18411702054212256001
20645477 70 16845301505979060158
20671657 53 17561089120205298896
20871999 31 18412824685543309341
21501502 16 18264477395940464387
22079108 93 16443360757879023201
22094290 60 18411420635001353451
22926399 65 18411981321602072328
23366157 5 17826512167506540235
23402539 116 18409444770136608692
23557571 272 18343025497437840316
23559900 14 18270951470454247912
23598291 2 17895746284529760682
2748010 2 18126548236407316305
474 4 16805894012664652652
559249 180 18337667495851073138
573450 72 18262223457348876714
633830 44 17458913626144411786

> <PUBCHEM_SHAPE_MULTIPOLES>
294.94
8.83
1.98
0.91
8.57
0.65
-0.04
1.41
-2.43
-2.78
-0.04
0.65
0.14
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
613.012

> <PUBCHEM_SHAPE_VOLUME>
167.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$