446382
  -OEChem-05032423113D

 28 28  0     1  0  0  0  0  0999 V2000
    2.0408    1.7110    0.2175 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.5378    1.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297   -1.8471   -0.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711    2.6622   -0.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517    2.1674    1.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    0.5109   -0.7216 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721    0.7459    0.9235 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975   -0.7136   -0.0871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4463   -1.2938   -0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -0.5884   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -1.7429   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372   -1.0455    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507    0.5036   -1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145   -0.3938    1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281    1.1553   -0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0599    0.7065    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584   -0.5035    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339   -1.2640   -1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -2.3603   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    0.3838   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969   -1.8999    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886    0.8607   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840   -0.7427    1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750    2.0122   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9765    1.2142    0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398    1.1540    1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666    0.3635    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -3.1820    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
446382

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
61
86
79
85
44
68
21
69
88
81
84
59
57
12
46
76
36
51
71
6
75
40
56
48
11
73
50
62
78
80
30
22
82
9
60
74
5
17
26
52
67
7
2
89
83
63
8
4
42
58
45
54
3
23
87
65
14
55
24
77
29
47
39
20
66
64
28
37
27
15
13
43
72
70
18
49
10
16
31
53
38
41
32
19
33
35
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.58
10 -0.14
11 0.66
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.65
20 0.42
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.42
27 0.42
28 0.5
3 -0.57
4 -0.65
5 -0.65
6 -0.91
7 -0.98
8 0.42
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 6 donor
1 7 donor
3 2 3 11 anion
6 10 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0006CFAE00000001

> <PUBCHEM_MMFF94_ENERGY>
36.1468

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.516

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18188778369662027875
104564 63 17696479485598148400
10608611 8 18334012770491500813
10980938 120 18343865541010492535
12932764 1 18334299738705353535
13380535 21 18340775956407642287
14648413 74 18335417937471706959
14866123 147 15669844058551534491
15219456 202 18335140886511621775
15653759 3 17967820397080292031
15775835 57 18198910386291607061
17041 50 18269282261347592279
17357990 137 17203344273039470379
17841504 4 18262800653434589707
1813 80 17200537121064762718
18186145 218 18201726124048768007
19049666 15 18042959879102934701
20339313 130 18130232532036245414
20671657 1 18201437012314275765
20681677 76 18334855022415964383
21501502 16 18341607157508159135
21524375 3 18125435573452711590
22854114 111 18411139151461062501
23175994 123 18124042230053455623
23419403 2 11264950957202061436
23559900 14 17603877680362971935
25 1 18270689795566779052
2748010 2 18259702289986781751
305870 269 18339354283588295560
31174 14 18410302410612538475
6049 1 18186805747049159589
7364860 26 18343023280870679838
74978 22 18343301440317514199
81228 2 17477485300987067962

> <PUBCHEM_SHAPE_MULTIPOLES>
299.68
6.51
2.54
1.16
3.28
0.3
-0.08
1.45
-0.9
-2.85
-0.18
0.13
0.04
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
599.947

> <PUBCHEM_SHAPE_VOLUME>
176.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$