3235120
  -OEChem-04252403113D

 41 43  0     0  0  0  0  0  0999 V2000
    3.2340   -1.0419    2.6797 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    0.7114    2.1509 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168   -1.2723    1.9010 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4088   -2.7289    0.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292   -0.8098   -0.4746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020   -0.4886   -0.6056 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516    1.7100   -0.3531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254    1.4250   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161    0.0661   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758    2.2312   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395   -0.1720   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219    0.3786   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974   -0.6262    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3964   -2.2134   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9039    1.9811   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453    3.5967    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -0.2555   -2.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7487   -2.9010   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716   -1.1563    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0441    3.3488    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134    4.1573    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670   -0.5571    1.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -0.7855   -2.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970   -1.2359   -1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6812   -3.3616    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305   -0.5300    0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028   -2.6520    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8736   -2.4042   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    1.3888   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    4.2513    0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046    0.0905   -2.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098   -3.9703   -0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635   -2.4716   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7734   -1.5135    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0298    3.7829    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140    5.2261    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572   -0.8477   -3.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6891   -1.6486   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1405   -3.1982    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5752   -4.4388    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3302   -2.9278   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 13 19  2  0  0  0  0
 13 22  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 20  1  0  0  0  0
 15 29  1  0  0  0  0
 16 21  1  0  0  0  0
 16 30  1  0  0  0  0
 17 23  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 24  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3235120

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
3
14
19
24
2
15
18
22
11
17
23
8
21
6
9
4
10
5
7
13
12
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.34
10 0.31
12 0.62
13 -0.14
14 0.37
15 -0.15
16 -0.15
17 -0.15
18 0.28
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 1.16
23 -0.15
24 -0.15
25 0.28
26 0.4
29 0.15
3 -0.34
30 0.15
31 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.56
5 -0.87
6 -0.62
7 -0.62
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 donor
3 5 6 9 cation
3 6 7 12 cation
6 11 13 17 19 23 24 rings
6 6 7 8 9 10 12 rings
6 8 10 15 16 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00315D3000000001

> <PUBCHEM_MMFF94_ENERGY>
77.7131

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.694

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18340495581259324119
11578080 2 17632863027237403216
12160290 23 18268128887067532029
12236239 1 17679035798554699444
12549972 3 17558817408754898458
12553582 1 18339076120306443623
12788726 201 18261115183814094163
13009979 54 17896300451354514626
13052359 8 18266180531062252709
13140716 1 18341615923378316925
13538477 17 18189332377409318324
14022347 108 18265903634172851055
14178342 30 18337940187149944090
15042514 8 18339935826892965469
15664445 248 17908146821127902861
15842332 3 17822853057364913202
16752209 62 18265607693809175293
17138139 8 17822575014109517475
1813 80 18198908187558670823
20505436 4 17607831403827562608
20600515 1 18119495865410591981
21344244 78 17913486024745512259
21421861 104 18048875488242436073
21756936 100 17100075938205041980
22033318 11 17693984965411353059
22849341 161 18196113229412262643
23419403 2 17131833157676275282
23557571 272 18130776829089092360
23559900 14 17914338966595486894
3091708 16 8772992837566096437
4340502 62 16011600051975071633
474 4 17024903419051709428
602551 16 18270113488222667652
621550 5 17631753628547087918
70251023 43 18264784305444300963
7970288 3 18338239374424954551
81228 2 18271795801269600237
9841814 1 18120084241949901619

> <PUBCHEM_SHAPE_MULTIPOLES>
471.85
8.88
4.58
1.74
0.93
2.37
-0.83
-9.14
0.53
9.37
-0.16
-2.71
-0.71
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1029.821

> <PUBCHEM_SHAPE_VOLUME>
257.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$