267645
  -OEChem-06191317593D

 31 33  0     1  0  0  0  0  0999 V2000
    1.7626    1.3931   -1.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -1.8258    0.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855   -1.3582    1.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091    0.5594   -0.2731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8122    1.7644    0.7036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731   -1.4389   -0.8305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7985   -1.2466   -0.1150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6464    0.7005    0.9884 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3965    0.0352   -0.2403 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0340   -0.4160    0.2529 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1113    0.2057   -0.7900 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0902    1.4380   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4878   -0.0108    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389   -0.2085   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449    1.7344    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205    0.5564    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901   -0.0054    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425   -1.8769   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883   -0.6048   -1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312   -0.0379    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512   -0.4591   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909    2.1718    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892    1.7727   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2163    0.5698    1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326    0.3827    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921   -2.0376    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    2.5283    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656   -1.8586    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454   -2.8682   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933    1.6266    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5598    0.2706    1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 14  2  0  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
267645

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.54
12 0.28
13 0.28
14 0.11
15 0.04
16 0.23
17 0.41
18 0.47
2 -0.68
26 0.4
27 0.15
28 0.4
29 0.15
3 -0.68
30 0.4
31 0.4
4 0.05
5 -0.57
6 -0.57
7 -0.62
8 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 8 cation
1 8 donor
3 4 5 15 cation
3 4 6 14 cation
3 6 7 18 cation
5 1 9 10 11 12 rings
5 4 5 14 15 16 rings
6 6 7 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0004157D00000004

> <PUBCHEM_MMFF94_ENERGY>
39.9335

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.579

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410289254879979287
11132069 177 18059863856757087845
11578080 2 18118937364953969509
12236239 1 18335708264655654620
12251169 10 18341331119717107660
12403814 3 18187366532640023381
13140716 1 18129101293854195761
13538477 17 18341336668619753477
13581323 91 18201720652154853348
14178342 30 18194679276954206664
15375358 24 16630809906512434593
15375462 189 18409734001460181067
15536298 74 18200600198351347470
15669948 3 18130230466304403095
16945 1 18131364007232546925
17862501 102 18408035209072412754
1813 80 17605002416671268214
18186145 218 14345788374890482429
19050596 39 18411702101361677904
19422 9 18335987574720928135
200 152 18335411391983720055
20279233 1 16415484860727410765
20510252 161 17702673137877463129
20645477 70 16443067197159402768
21267235 1 18339090366285306527
22445834 79 18335985263938774098
2255824 54 18041286573119770332
22646028 28 18335137609356798270
232386 152 18271246122258377148
23366157 5 17978507860392947625
23402539 116 18059848450947072997
23463225 33 18411706473823060127
23557571 272 17489599986263230308
23559900 14 17846233145785529860
26918003 58 17967253108972447329
2748010 2 17838922347085905701
2838139 119 13109588653237949683
34934 24 18341895199357827517
474 4 17753900716177156780
5104073 3 18340490061825045745
5374978 207 18272371987948198408
57005193 9 18411693271040942103
573450 72 18342454863439630379
7097593 13 18266457603402118034
77492 1 18335146430955873996
90316 7 18412829066505468585

> <PUBCHEM_SHAPE_MULTIPOLES>
327.92
8.51
1.83
1
2
0.17
0.02
1.55
-2.57
-0.37
0.05
0.43
-0.04
-1.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
713.313

> <PUBCHEM_SHAPE_VOLUME>
176.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$