146152604
  -OEChem-06142410153D

 44 45  0     0  0  0  0  0  0999 V2000
   -2.2108   -1.4916   -0.1665 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    1.5060    1.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825   -1.8581    0.3371 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944   -1.2738   -0.5900 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    1.3831   -0.3889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5456    0.6901   -0.5425 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170   -0.4493    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411    0.5208    1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363   -0.1064   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    1.7410    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9028   -0.4228    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8442    0.1206    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926    1.2937    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190    0.8896   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4287   -0.2655   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476    0.1559   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905   -1.5083    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1911   -0.1097   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0405    1.2412    1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5211    0.5375   -1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5356   -2.7398    0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2458    0.1455   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    0.0228    1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    0.8589    1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7588    0.9535   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633   -0.6627   -1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483    2.2827   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396    2.4276    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8089    0.1467    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8826   -1.4829    0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549    1.1896   -1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4081   -0.7453    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827    0.2737   -1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228    1.8086   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5504    2.1692    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1048    1.4507    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6124    0.9472    2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0526    1.4342   -1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4390   -0.2631   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5842    0.7487   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3256   -3.0604   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9889   -2.5639    1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329   -3.5729    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1813    0.3719   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 18  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  3  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152604

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
10 0.3
11 0.2
12 0.18
13 0.57
14 0.24
15 0.05
16 0.2
17 -0.14
18 -0.2
2 -0.57
21 0.18
22 -0.18
3 -0.21
31 0.37
4 -0.21
44 0.18
5 -0.73
6 -0.57
7 0.23
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 22 hydrophobe
1 5 donor
1 6 acceptor
3 12 19 20 hydrophobe
5 1 6 15 16 17 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>
08B61C9C00000002

> <PUBCHEM_MMFF94_ENERGY>
18.5207

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18409448080997127183
11089746 13 16845568734074502313
11315181 36 18411422829745602521
11796584 16 18408041818821632103
12011746 2 18273214197049596038
12516196 113 17917988382235660208
12596602 18 15625928893964279227
12788726 201 17987515918466431993
12838862 33 18340186541097656566
13402501 40 18410293609787264182
13583140 156 17630880715505148193
14123256 10 18411138031455708612
14617045 38 18409730642574527606
15183329 4 18409443670508858465
15527383 91 17632291289975936392
15537594 2 17676483939150611651
17492 89 17974010854014753347
18006028 8 17847058882959664992
1813 80 17167861976455120781
21267235 1 18413393158756017066
21521721 280 18130503128852370976
2215653 11 18412255126194298151
22224240 67 16988836186296209462
23035841 295 18409728448521134778
23559900 14 18339917242285360161
23590187 156 10953459635038374196
23622692 88 15195284235870829848
26918003 58 18343300375075570569
3004659 81 18260542350834709552
3009799 131 14851606583789491940
335352 9 18407754842540214525
4073 2 18260831552462692010
4325135 7 18113901550975785804
5104073 3 18339360881080199057
54446538 1 10663816382097554418
5486654 2 18410575085517920158
59755656 520 17240479234865690530
7226269 152 17774443777030045745

> <PUBCHEM_SHAPE_MULTIPOLES>
430.81
19.96
1.93
1.04
19.71
0.84
-0.04
1.44
1.59
-1.92
-0.4
-0.57
-0.23
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
855.661

> <PUBCHEM_SHAPE_VOLUME>
257.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
