132326884
  -OEChem-06192423313D

 38 39  0     0  0  0  0  0  0999 V2000
   -4.6901   -1.4764   -1.3275 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9365   -1.5032    0.8271 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9252    0.0280   -0.3585 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833   -0.6029    0.8720 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913   -0.0152    0.3303 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243   -0.3509   -0.3515 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7708   -1.1204    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -1.8288   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738   -0.2466    1.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853   -0.8652   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    0.7133    1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906    0.5312    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960   -0.3083    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616    1.9157    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708   -0.1596   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    0.2364   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382    2.4604    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436    1.6208   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7542   -0.6617   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6220    0.6710   -1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9238    0.9625   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969   -1.8870    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0776   -2.3875   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -2.5628    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575    0.3256    2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -0.9001    2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866   -0.2299   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170   -1.4633   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    1.2117    1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696    1.4846    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2007    0.0998   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754   -1.3892    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224    2.5997    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    3.5383    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7291    2.0652   -0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0296    1.0379   -1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3916    1.5688   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5516    0.6157   -0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  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 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132326884

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
12
6
33
38
30
34
18
4
39
15
36
31
35
17
14
16
2
25
27
23
32
29
10
5
22
37
26
11
28
19
7
21
3
40
20
13
9
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.34
10 0.37
11 0.37
12 0.1
13 -0.15
14 -0.15
15 0.62
16 -0.14
17 -0.15
18 -0.15
19 1.16
2 -0.34
20 -0.14
21 -0.3
3 -0.34
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
5 -0.84
6 -0.73
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 21 hydrophobe
1 4 acceptor
1 5 cation
1 6 donor
6 12 13 14 16 17 18 rings
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
07E325E400000001

> <PUBCHEM_MMFF94_ENERGY>
50.4604

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 17702092776274174271
10366900 7 18342733022896988651
10595046 47 18261393317458599000
10670039 82 18335997368080105804
10912923 1 18114741538777537224
10968037 39 18408604769202055095
11089746 13 13262679278963073118
11458722 120 10735880573226029638
11963148 33 18341885324854669951
12107183 9 17396690991802190656
12236239 1 17821727221534361882
12403259 415 17774993583570891441
12596602 18 17530964695926635090
13533116 47 15647323105977400616
13631057 29 17313957457913478347
14123256 10 18408044026460975236
14251718 22 18260830401390181734
14251764 18 18202003201791305441
14251764 30 16056883520311438764
14350574 20 17131835382664513440
14420673 8 10303823072782721740
14528608 73 18334580140224803980
14787075 74 18410011039704182346
17834072 33 18334574642249894548
17980427 23 18041009418373926573
1813 80 14261361262603669616
19427546 20 18334576820257665621
200 152 18113054930747659529
21267235 1 18271807973681540639
21618674 57 10087636005327376500
22950370 63 11959723863970230280
2297311 6 17988927768890627313
23035841 295 17489591151473557822
23402539 116 18186517683439616349
23557571 272 18201158758974669141
23559900 14 18337102462622099017
2838139 119 17967821544253785684
335352 9 18412257343157156149
34797466 226 18060147561296994892
4325135 7 18409732859078034236
474 4 17313395551900619548
474229 33 18411700988986779814
5104073 3 18198901413967835042
5207 217 18260835933930538228
54446538 1 18333733516456175732
5486654 2 18412263951893583999
59755656 215 17418376878464124087
7495541 125 18131062741056923712
9862886 166 17023756739818678363

> <PUBCHEM_SHAPE_MULTIPOLES>
394.52
14.69
1.82
1.09
9.86
0.52
0.12
0.38
-4.15
-1.48
-0.11
0.82
-0.09
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
825.348

> <PUBCHEM_SHAPE_VOLUME>
223

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
