2211811
  -OEChem-05092411503D

 46 47  0     0  0  0  0  0  0999 V2000
   -0.2713    0.5188   -0.8572 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -3.9848   -1.4406 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038   -0.6896    0.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108    2.6377   -0.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303   -1.6179   -0.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421    1.4704    0.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828    4.3136   -0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326   -1.4225   -0.9488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059   -2.2642   -0.3942 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985    2.1270    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597    0.8794   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135   -0.0827   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719    2.0707   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610    3.3446    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    0.6151    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    3.0965   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685   -2.4959   -0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581   -3.2520   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9003   -2.5837    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1639   -1.0215    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1569    3.6145    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543   -2.7387    1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7158   -1.8083    1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2428   -2.4865    1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5350   -1.1510    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4782    2.9110    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9093    3.0954    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529    4.0200    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556    3.8928   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -1.6612   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557   -3.7264   -1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155   -4.0154    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008   -1.3398   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -0.4059    1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7883   -0.8283   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644   -3.4345    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856    4.1648   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623    4.3123    0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5132   -1.6381    2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071   -2.6982    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789   -3.1128    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2706   -2.7755    1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0760   -0.3694   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2994    3.6307    0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4513    2.3268    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6828    2.2087   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  2  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  5 19  1  0  0  0  0
  5 25  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 26  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2211811

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 -0.18
11 -0.09
12 0.1
13 -0.05
14 0.18
15 0.81
16 0.81
17 0.5
18 0.48
19 -0.04
2 -0.38
20 0.28
21 0.28
22 -0.15
23 -0.15
25 -0.01
3 -0.43
30 0.37
33 0.37
36 0.15
39 0.15
4 -0.43
43 0.15
5 -0.28
6 -0.57
7 -0.57
8 -0.49
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
5 1 10 11 12 13 rings
5 5 19 22 23 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0021BFE300000001

> <PUBCHEM_MMFF94_ENERGY>
52.9942

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.635

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 17689720762011070559
12422481 6 18270412598056015235
12788726 201 18334586741679578786
13140716 1 18342168951883743312
13583140 156 17755575293534229915
14466204 15 18412544284224306234
14647877 51 17981328885033089311
14790565 3 16966891325090395948
14866123 147 18191578653626178723
15042514 8 18265326219275485170
15420108 30 17555453186900065326
16112460 7 17623861123656018449
20739085 24 18195258929502906468
21304304 249 17903632986914823050
21421861 104 18118951719614796360
21665062 11 17905899428102994427
23559900 14 16682307419396350372
238918 7 18201155455812632783
3052486 1 18337408062160625164
5171179 24 17984990288744950038
7097593 13 17689432006853855134
79837 15 17979631239264341896

> <PUBCHEM_SHAPE_MULTIPOLES>
503.46
9.54
6.39
1.11
1.81
2.06
0.08
-3.41
4.67
-3.66
-0.56
0.12
-0.96
0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
1025.373

> <PUBCHEM_SHAPE_VOLUME>
294.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$