4095
  -OEChem-04232419493D

 50 51  0     1  0  0  0  0  0999 V2000
   -0.6461    0.7684   -2.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800    0.5835    0.5632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242    0.3056   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    1.1113    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    1.6634    0.7976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7767   -0.1133    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293   -0.9616   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306    1.2304   -1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    2.5073    1.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159    2.7298   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936   -0.8250   -0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2146   -2.1053    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250    0.2627    1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401   -0.8514   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024   -0.2568    1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0820    1.1317    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765    3.3841   -2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905   -1.1986   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806   -3.2420    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5218   -0.1109    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059   -1.9881   -1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3045   -0.8416    1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -3.1834   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240    0.5152    2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935    1.9889    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    2.2976   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    1.9859    2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095    2.9502    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    3.3637    2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328    2.8935   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    3.2267   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101   -1.1219   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586   -2.1837    1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735    0.8250    2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648    0.0568   -1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761   -0.7058    2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993    0.2334    2.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -1.1152    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    1.5817    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910    1.8644   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7080    0.3225   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009    3.3165   -3.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328    4.4426   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5554    2.8978   -2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3992   -1.7697   -0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699   -4.1702    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9230    0.1659    2.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174   -1.9437   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3139   -1.1332    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236   -4.0679   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 18  1  0  0  0  0
 11 32  1  0  0  0  0
 12 19  1  0  0  0  0
 12 33  1  0  0  0  0
 13 20  2  0  0  0  0
 13 34  1  0  0  0  0
 14 21  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  2  0  0  0  0
 18 45  1  0  0  0  0
 19 23  2  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4095

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
15
18
2
27
34
26
23
39
21
33
6
20
7
38
22
13
25
30
37
5
35
12
31
17
4
24
36
40
14
32
19
29
8
11
16
9
10
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.06
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.27
16 0.27
18 -0.15
19 -0.15
2 -0.81
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 0.35
32 0.15
33 0.15
34 0.15
35 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.27
50 0.15
6 -0.14
7 -0.14
8 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 17 hydrophobe
1 2 cation
6 6 11 13 18 20 22 rings
6 7 12 14 19 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
00000FFF00000001

> <PUBCHEM_MMFF94_ENERGY>
99.5007

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18270693094302330320
10863032 1 16415212181891376775
11578080 2 18193851352787935205
12633257 1 18341325678030746914
12714826 92 17832165834684077719
13140716 1 18127686252311678922
13149001 5 17688012120645828348
13583140 156 18060424633947810993
13681431 1 17678480725407729909
14142880 1 17115480383203624536
14178342 30 18267318706017412155
14223421 5 18338232644136120715
14787075 74 17126471045795106831
14817 1 12912012305704053556
15209289 33 17988364874913835506
15309172 13 18269545199477230712
16945 1 17845937441122971179
1813 80 18114762489585880033
18981168 100 18057310691809665992
20600515 1 17095250249720360789
20691752 17 18335714831328600627
20739085 24 18263654020502677169
21330990 113 18411709811044427332
22182313 1 18197770004124158078
229495 10 18200865176347838941
23419403 2 18196089936960389628
23557571 272 17749383728977604717
23559900 14 18043538213381316942
238 59 17981283942558309140
2748010 2 18125429813854042846
3250762 1 18119237364129044717
4340502 62 18199191862028311059
465052 167 18114742753842033370
474 4 18059580251260470411
5845 1 13502702255105927197
633830 44 17488467549363708009
6992083 37 17831287668432605593
7364860 26 17988656172148929811
81228 2 17677897821073271973
9981440 41 17620980574869234944
9999458 23 17916598668178649833

> <PUBCHEM_SHAPE_MULTIPOLES>
462.48
5.78
3.56
2.09
2.5
0.05
-0.25
0.75
2.47
-1.63
-1.42
0.28
-1.25
1.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
976.651

> <PUBCHEM_SHAPE_VOLUME>
259

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$