49795432
  -OEChem-04272401073D

 32 33  0     0  0  0  0  0  0999 V2000
    3.5818   -0.2570   -2.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523    0.6034    0.2096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808   -0.6389    0.1403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924    0.4928   -0.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3214    0.2219   -0.1372 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975   -0.1952    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947   -0.5649    0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431    0.5351   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2011   -1.5041    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043    0.7015    1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883    0.5343    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465    1.8293    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390   -0.6717    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764    1.7360   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365   -1.7153    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935   -1.1071   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   -1.2426   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303   -1.1070    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9195    0.7406   -0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268    1.4930   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994   -2.1960   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473   -2.0202    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791   -1.3069    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210    1.6807    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7820    0.8803    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    0.2334    2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039    1.5128    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894    0.2495   -2.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171    2.7727   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154    2.6063   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055   -2.7683    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3654   -1.5774   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 28  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49795432

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
11 0.49
12 -0.14
13 -0.03
14 -0.18
15 -0.15
16 0.14
2 -0.82
27 0.4
28 0.4
29 0.15
3 -0.58
30 0.15
31 0.15
32 0.15
4 0.6
5 -0.71
7 0.37
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 donor
1 5 acceptor
3 2 3 11 cation
3 6 9 10 hydrophobe
5 4 5 13 15 16 rings
6 3 4 11 12 13 14 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>
4

> <PUBCHEM_CONFORMER_ID>
02F7D16800000001

> <PUBCHEM_MMFF94_ENERGY>
39.0923

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.721

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 15647334194949962011
12032990 46 18411135870364446363
12236239 1 17676204667481294472
12616999 72 18040723584437906958
13296908 3 18131066030743409312
13675066 3 14620798188690598906
13862211 1 18411694427025805311
14252887 29 17346882256376465642
15536298 74 18340768268295194337
17804303 29 18342458166628203209
18186145 218 18060142020366761072
18915474 69 18114184154948821678
19107657 162 17989490731522975430
19141452 34 17989204897824762191
19422 9 18187647972866416978
1986462 14 18412262800678480421
200 152 16298378050643701056
20279233 1 17775282751155613286
20281407 28 18412826906025499443
20281475 54 18409450288626141561
20645477 70 16558753378021996524
22485316 2 18341325669113582195
2255824 54 16950286183424059530
22646028 1 17822003199174466978
22646028 28 18187643587762934034
23048698 100 16805324392394768644
23402539 116 18336253596294518527
23557571 272 18272652329354411552
23559900 14 18411974742012757864
4214541 1 18337668616320066000
474 4 16516261772120083276
5104073 3 18341044142713186040
5374978 207 18410003351807603280
559249 180 17971744485181337946
57096353 35 18113341933231346358
573450 72 18260819363313727409
6049 1 17703794682787642088
67856867 119 18113897213048669876
9709674 26 18409732828918967010

> <PUBCHEM_SHAPE_MULTIPOLES>
303.48
9.66
1.64
1.06
1.28
0.14
-0.29
-2.59
-0.34
-0.94
0.1
1.7
0.07
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
633.536

> <PUBCHEM_SHAPE_VOLUME>
173

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$