44257194
  -OEChem-04252400523D

 40 42  0     1  0  0  0  0  0999 V2000
    0.8217   -0.3515    0.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    1.7501   -1.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7832   -1.3621   -1.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388   -2.4140    1.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4409   -0.2692    0.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1085    0.8758    0.3525 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5405    1.5469   -0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    1.9125   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078    0.7614   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743    0.5675    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768   -0.2842    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008    0.7383   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082   -0.2642   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255   -1.3549    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2061    1.1152    1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9477   -0.3260    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098   -1.3738    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737   -0.5483   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    0.8312    1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054   -0.0006    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652   -1.8804   -2.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2208    0.3302    1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287    1.5436    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546    2.4443   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105    0.8648   -1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447    2.7772   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756    2.1915   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174   -0.6768   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240   -2.1694    1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8041    1.7650    2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0285   -0.3463   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1565    1.2916    2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090    1.5614   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370   -3.0478    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4418   -2.5019   -3.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193   -2.5338   -2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089   -1.0820   -3.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2567    0.0091    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2135    1.4232    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9192   -0.0251    2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 33  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  1  0  0  0  0
  4 34  1  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44257194

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
4
8
17
14
18
5
16
12
19
2
11
3
7
6
9
21
15
13
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 -0.14
11 0.08
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.08
19 -0.15
2 -0.53
20 0.08
21 0.28
22 0.28
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.45
34 0.45
4 -0.53
5 -0.36
6 0.42
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 acceptor
6 1 6 7 8 9 11 rings
6 10 13 15 18 19 20 rings
6 9 11 12 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
9

> <PUBCHEM_CONFORMER_ID>
02A34FAA00000001

> <PUBCHEM_MMFF94_ENERGY>
80.7752

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.63

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18201433718522876383
10366900 7 14692303832376267485
11578080 2 18126532756982249929
11796584 16 16773527624389933094
12107183 9 17760653563948332753
12236239 1 18413395345295459913
12403259 415 16370721526157537903
12553582 1 18261100855781647258
12616971 3 18410005529245369102
12633257 1 17275102838511326953
12788726 201 18059307482230240609
13167823 11 18342740723556747236
13533116 47 18335424564516600352
13726171 33 16913150362426332113
13760787 5 18334571351993664118
13782708 43 16443347572313399403
14386348 63 16588029025888629769
15537594 2 18411704308890524046
15788980 27 18260543407359448780
16988056 13 11182198589702726543
17357779 13 17385714786276289684
17844677 252 17821734896657023645
1813 80 18262248711608656788
18186145 218 16081367419295033112
200 152 18333730199844578888
20511986 3 18341601616515031145
20554085 129 16630245780655956867
20600515 1 16917349251409175489
20645477 70 17676487237890976242
21033648 29 16805592707417864917
21065201 7 16845300423246289980
21267235 1 18188216407904629506
221357 26 17458339732746267093
23175994 123 17095248016416683381
23366157 5 17698710730136913673
23557571 272 16128110969727110305
23559900 14 14635166636691367758
23596394 208 16515676719964035738
34797466 226 16701748241085511544
351380 3 18410854343589996570
46194498 28 15936700353554276166
465052 167 18261402130267689098
5104073 3 17560234851236790835
5281201 14 16370725920167583910
5385378 56 17058953065313112755
542803 24 18342745121672064113
573450 72 17989204845620067865
602551 16 17060052692087237726
9981440 41 17331675159592100824

> <PUBCHEM_SHAPE_MULTIPOLES>
423.4
12.78
1.86
1.59
2.86
0.58
-0.44
2.22
2.97
-0.78
-0.54
0.61
0.54
-3.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
921.257

> <PUBCHEM_SHAPE_VOLUME>
231.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$