6857403
  -OEChem-04242420133D

 49 49  0     1  0  0  0  0  0999 V2000
    0.9934   -1.8682   -1.3111 P   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0941   -1.6134    1.4070 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248   -0.5467   -1.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0237   -0.3339    0.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5516   -0.6423   -1.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146    2.2800   -1.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    2.4671    0.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053    3.6666   -1.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234   -1.3243   -0.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -2.3545   -2.5880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944   -2.8557    0.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6852   -1.8060    1.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0928   -2.9273   -0.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942   -1.4923    2.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8940   -1.3097   -0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -1.9589    1.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409    2.6018    2.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    2.7981    0.4225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556    0.2221   -0.9139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7667    0.3225    0.2629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8863   -0.4930   -0.6858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7609    1.6329   -1.4715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0160    1.7370   -0.2688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7060    2.4633   -0.5966 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0185   -0.3227   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067    0.0576    0.3694 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2908    0.6580    1.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8076   -1.1751    0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317    2.1170    1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026    0.2845    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867    0.3929    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389   -1.4968   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012    1.6027   -2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931    1.7269   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008    2.7782    0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7357    0.2307   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427    2.3527   -0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1348    2.5065    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732    3.4234   -2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577    0.5560   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690   -0.7082   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7182    0.7971   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031   -3.2296   -2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6072   -3.7492    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9996   -2.4762    2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521    0.6106    2.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    0.1009    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220   -2.1041    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052    3.5467    2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 13  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 36  1  0  0  0  0
  6 22  1  0  0  0  0
  6 37  1  0  0  0  0
  7 23  1  0  0  0  0
  7 38  1  0  0  0  0
  8 24  1  0  0  0  0
  8 39  1  0  0  0  0
  9 25  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 15 28  1  0  0  0  0
 15 48  1  0  0  0  0
 16 28  2  0  0  0  0
 17 29  1  0  0  0  0
 17 49  1  0  0  0  0
 18 29  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 42  1  0  0  0  0
 27 29  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6857403

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
36
42
15
50
44
54
53
5
56
51
23
63
37
22
12
69
27
28
41
29
60
49
52
32
8
16
7
64
38
21
26
25
24
11
6
67
10
45
43
61
59
57
39
48
58
68
66
33
2
35
17
46
20
34
31
18
14
3
47
62
13
55
4
40
70
19
65
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 1.51
10 -0.77
11 -0.77
12 -0.77
13 -0.7
14 -0.7
15 -0.65
16 -0.57
17 -0.65
18 -0.57
19 0.28
2 1.51
20 0.28
21 0.28
22 0.28
23 0.28
24 0.28
25 0.28
26 0.06
27 0.06
28 0.66
29 0.66
3 -0.55
36 0.4
37 0.4
38 0.4
39 0.4
4 -0.55
43 0.5
44 0.5
45 0.5
48 0.5
49 0.5
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 18 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
3 15 16 28 anion
3 17 18 29 anion
4 2 11 12 14 anion
6 19 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0068A2BB00000001

> <PUBCHEM_MMFF94_ENERGY>
9.2487

> <PUBCHEM_FEATURE_SELFOVERLAP>
106.767

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18264194847021001902
11796584 16 16081644608147772291
12422481 6 18271812354026001619
12633257 1 17917712435024271186
13140716 1 18412822469414583524
13583140 156 18339916022218852391
14081887 123 18263370204921420067
14178342 30 18115599132093476111
14950920 106 18201163242746505731
150020 26 18272644615729914944
151778 21 18059572567975817656
18219364 16 18059278865100445604
20626108 58 16588311652222719287
21315764 371 16298659603125340176
21421861 104 17899163721678036081
21756936 100 14764342725963584847
23557571 272 18041000613880866579
23559900 14 17894627058738267404
3187 122 18333729139483645893
3459 110 18342740736457733587
392239 28 18341049709081023755
49207404 50 18343302573845754924
5081480 168 16342042887530344292

> <PUBCHEM_SHAPE_MULTIPOLES>
510.6
10.19
3.77
2.23
2.86
1.58
0.31
-4.47
6.26
-1.11
-0.1
-0.2
-0.39
2.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1006.095

> <PUBCHEM_SHAPE_VOLUME>
304.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$