91536
  -OEChem-04242409043D

 40 41  0     1  0  0  0  0  0999 V2000
    0.3581    1.4556    0.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    2.1026    1.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013   -0.4295   -0.7358 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506    1.6406    0.6030 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9583    0.1243    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559   -1.8633   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    2.0654   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867   -2.4291   -2.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840   -2.5496    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    1.1880   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137    0.1069    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871   -0.1304   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076    2.0229   -1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -0.7438    1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970    0.7205   -1.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617    1.7898   -1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163   -1.2112   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393   -1.8132    1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2932   -2.0465    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802    2.1250    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552   -0.3051    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939   -0.0928    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -2.0562   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259    0.0381   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376    1.7758   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154    3.1533    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019   -3.5030   -2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272   -2.2850   -2.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646   -1.9438   -2.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198   -2.3858    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -3.6358   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742   -2.2320   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876    3.0701    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116    2.8889   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -0.5899    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9948    0.5582   -2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177    2.4448   -2.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5233   -1.4125   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -2.4642    2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428   -2.8792    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 33  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91536

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
56
85
90
55
44
63
18
60
17
98
62
82
24
76
26
47
86
81
65
42
40
39
51
43
74
53
7
21
49
64
28
46
3
96
89
100
34
45
66
78
95
25
27
80
58
32
59
16
57
33
13
91
37
50
14
38
41
99
79
94
92
10
93
70
83
52
11
67
69
19
48
68
88
9
20
15
22
73
29
36
6
71
87
61
97
77
12
54
75
1
31
5
8
72
84
35
23
30
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
24 0.36
3 -0.9
33 0.4
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.28
40 0.15
5 0.27
6 0.27
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 cation
1 3 donor
3 6 8 9 hydrophobe
6 10 11 12 13 15 16 rings
6 11 12 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0001659000000004

> <PUBCHEM_MMFF94_ENERGY>
48.1445

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.624

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 16891779863723744569
107951 10 15463869315572570790
11137873 295 18271528589467517535
11322862 65 18114178580387122877
11582403 64 16608487621546417140
117890 22 18338804514800192159
12202030 40 18410300219762635500
12363563 72 17842837725066881342
12553582 1 17909275684994469034
13533116 47 18131080367808636259
13544592 145 18335697192166772453
13583140 156 17202488973484293169
15635459 17 18410293639904542514
15848702 151 18339643460069446723
19049666 15 18337100181503678953
20645477 70 18130494293086518612
20693207 138 18409170974207969716
21285901 2 18116421717294074303
22182313 1 18187638137860956835
22802520 49 18333725836405771289
23557571 272 18114459049924943061
23559900 14 18260257543411718180
2748010 2 18334573581160727595
5262128 65 18128814149409786814
7097593 13 13398070804387529238
7987 15 18338254716026127178
81228 2 17967817162959726129
84936 31 17845934129940627906
9709674 26 18335692853875114068

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
6.87
3.16
1.81
1.95
0.42
0.25
3.08
1.32
1.11
0.1
0.42
0.11
3.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.704

> <PUBCHEM_SHAPE_VOLUME>
214.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
