16195585
  -OEChem-04242400333D

 39 41  0     0  0  0  0  0  0999 V2000
   -1.8871    0.1824    1.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703   -3.3838    0.7061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819   -2.7329   -0.9523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856    0.5680    1.2977 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803    1.1609    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099    1.2660    2.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607    0.1366   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465   -1.0898    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397   -0.7919    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932    1.4523    1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471    2.5117    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3517    0.4747   -1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362    2.8230   -1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287    1.8217   -1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649   -2.4211   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040    0.1088    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782   -1.0733   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683    1.2336    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9164   -1.1304   -1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691   -2.2871   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067    1.1763   -0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6807   -0.0056   -1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714    0.6688    3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640    2.2286    2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   -1.4271    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025    2.0007    2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2110    2.0432    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    3.2987    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015   -0.2894   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881    3.8627   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2145    2.0884   -2.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891    2.1645    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624   -2.0435   -1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594   -2.1831   -0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040   -2.4432    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -3.1923   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1071    2.0496   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4123   -0.0505   -2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719   -4.2838    0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 39  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16195585

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 0.28
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.81
16 0.08
17 -0.14
18 -0.15
19 -0.15
2 -0.65
20 0.14
21 -0.15
22 -0.15
25 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
37 0.15
38 0.15
39 0.5
4 0.05
5 -0.15
6 0.26
8 -0.09
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
3 2 3 15 anion
5 4 5 7 8 9 rings
6 16 17 18 19 21 22 rings
6 5 7 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00F7200100000001

> <PUBCHEM_MMFF94_ENERGY>
52.7931

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.746

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18189891105599733413
105312 117 17534647064085556340
10764073 3 17620986016829370952
10928967 22 17488735826460086127
11069576 57 18058998506509537470
11370993 70 18191861430009290565
11578080 2 17914034427191528248
12363563 72 16487251062994166457
12553582 1 17704081689639694419
12707595 3 17060336370477181441
12788726 201 17488199105650271873
12892183 10 9439134117095338732
13004483 165 17538542337198434394
13009979 54 17843975749344692402
13134695 92 16155365612664175728
15003188 105 17125881651580624783
15163728 17 16661226861045570212
16752209 62 17346602946026485201
21033648 29 13047319061364256652
21315764 21 18117546350169655573
21634736 98 18269288888898867570
21756936 100 8572697012011006402
21864079 5 17458892740151364365
22393880 68 18339646749439272564
23114952 82 18259702281022371877
235170 7 18040710424615641535
23557571 272 16878803723802978193
23559900 14 18341598301158922583
23598291 2 18126863611191804504
238 59 18260840340224229040
25222932 49 16842726586842754063
26353 1 17974018249615608422
2838139 119 17169837914888828204
3004659 81 18270391681770810023
312425 83 18187074023670770741
4280585 95 18195248806977679222
46194498 28 18187641375817665469
5281201 14 18187643570735889797
5895379 119 17898265261089808365
8988823 20 10519977172099484425

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
8.41
3.21
1.78
7.24
1.76
0.32
-1.07
-5.33
-3.17
-0.27
0.1
-0.66
-0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
939.165

> <PUBCHEM_SHAPE_VOLUME>
235.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$