637291
  -OEChem-04172423113D

 46 47  0     1  0  0  0  0  0999 V2000
   -2.1447    2.1167    0.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148   -1.4959   -2.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -3.1198    0.3208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9680    2.3202   -0.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901   -2.3273   -0.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363   -3.0195    2.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415   -0.8674    0.0427 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -1.4247    1.0397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391   -0.7832   -0.3157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5545    0.2520    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875   -1.2308   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -0.3945   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    3.7845    1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393   -0.5180   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -1.2176   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469    3.4532    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    2.8444    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830    1.6768    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360   -2.0875    0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253   -2.1383   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294    0.5180   -1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317   -2.2242    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502    0.2464   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9527    3.2056    1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389    1.2832   -2.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468    1.1478   -1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893   -0.4916   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984    0.1419    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6429    0.1194    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935   -0.6839    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614    3.6985    2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874    4.8228    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411    4.1488    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    3.5355   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4059    1.8088    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468    2.8973   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335   -2.7308    1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014    0.6557   -2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629   -1.4914    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2959    0.1466    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160    3.1436    2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574    2.5196    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728    4.2224    1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    1.9883   -2.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1054    1.7451   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496   -3.9685    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  2  0  0  0  0
  3 20  1  0  0  0  0
  3 46  1  0  0  0  0
  4 18  2  0  0  0  0
  5 20  2  0  0  0  0
  6 22  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 30  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 27  1  0  0  0  0
 10 18  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  2  0  0  0  0
 12 14  1  0  0  0  0
 12 21  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 23  2  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 24  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 21 25  1  0  0  0  0
 21 38  1  0  0  0  0
 23 26  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
637291

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
89
21
41
85
107
80
57
59
45
49
26
52
19
72
48
35
11
103
9
44
97
95
27
16
79
92
82
42
20
30
36
105
78
7
100
38
73
40
71
14
6
91
104
98
4
25
22
76
34
61
87
3
99
23
54
109
43
32
77
66
63
50
68
74
94
93
18
86
8
106
96
88
101
28
108
46
58
84
60
90
37
2
51
13
65
17
53
64
29
39
24
33
83
62
67
75
31
70
5
110
69
15
81
10
56
12
55
47
102

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.43
10 0.06
11 -0.01
12 0.03
14 0.12
15 0.62
16 0.28
18 0.66
19 -0.14
2 -0.57
20 0.66
21 -0.15
22 0.62
23 -0.15
25 -0.15
26 -0.15
3 -0.65
30 0.37
37 0.15
38 0.15
39 0.37
4 -0.57
40 0.15
44 0.15
45 0.15
46 0.5
5 -0.57
6 -0.57
7 -0.73
8 -0.55
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 24 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
3 3 5 20 anion
6 12 14 21 23 25 26 rings
6 8 11 12 14 19 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0009B96B00000001

> <PUBCHEM_MMFF94_ENERGY>
52.3313

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.908

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18189336947260003875
10498660 4 18272095967527232157
10759866 29 18188782630338443060
11578080 2 17898258767262424101
12156800 1 11794945518954822833
12553582 1 18129670673263493457
12788726 201 18410856577527131691
13009979 54 18264200318968132042
13140716 1 18272656778966995105
13726171 33 18058189291916820912
14117953 113 17111565593253627045
14787075 74 18191316080947970822
14790565 3 17910972248859408729
17818456 19 18123463874025963226
19319366 153 18187090554810170643
20642791 35 18198626730062132835
20691752 17 18119815956543489641
20715895 44 17396696485398801613
20905425 154 18056761150776297749
21033648 29 16702300143992599051
21427221 339 17972886856282186802
22749437 52 17834958572780903685
23559900 14 18056200167796852015
23598288 3 18413101749968772903
3052486 1 18410848893788422032
392239 28 18048037668444562906
474 4 17749116611997677230
7097593 13 17972311824348859458

> <PUBCHEM_SHAPE_MULTIPOLES>
489.89
7.88
4.65
1.76
2.36
2.84
0.03
-1.34
1.59
2.24
-2.47
-1.83
-0.28
-1.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
1025.196

> <PUBCHEM_SHAPE_VOLUME>
274.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$