7067772
  -OEChem-04252403223D

 33 33  0     1  0  0  0  0  0999 V2000
   -2.3629   -1.1445   -0.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317    2.2866   -0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7966    2.2234    0.9550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -2.4197   -0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0056   -1.3658    0.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082    1.0819   -1.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406   -1.0613    1.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049   -0.3071    0.0652 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5402    0.0315   -0.0395 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728   -0.8917    1.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    1.1056    0.3499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1644   -0.1078   -0.3623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2746    1.2145    0.0944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9658   -0.1255    0.3593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9944   -1.3705   -0.1064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4487   -0.0909    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729    0.3217   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499    0.6196   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714    1.0660    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    0.0856   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419    1.5383   -0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766   -0.4096    1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186   -1.6898    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6021    0.1291   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9939    0.6459    0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553   -0.8542    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975    2.3452   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7019    2.4230    0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170   -3.2590   -0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165   -2.0163   -0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4090   -0.1812   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    1.2095    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    1.2739   -1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7067772

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 -0.02
11 0.28
12 0.3
13 0.28
14 0.28
15 0.56
16 0.28
17 0.69
18 0.3
2 -0.68
26 0.37
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
4 -0.68
5 -0.68
6 -0.57
7 -0.16
8 -0.73
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 8 donor
6 1 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
006BD87C00000001

> <PUBCHEM_MMFF94_ENERGY>
38.8238

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.961

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18408884040665402903
11132069 177 18270124509077289057
12236239 1 18187086161232231988
12839892 36 18341323401524402363
13140716 1 18127415777094327219
13581323 91 18343019986672786308
13690532 89 18187081758489885291
13862211 1 18341608257151837559
14178342 30 18127984013862554009
14420673 8 17763742088560164370
15042514 8 18270683198518696215
15209294 21 17489041348936905673
15536298 74 18058174925029162686
15669948 3 18341894142890792534
16945 1 18272100413324454253
17862501 102 18407758131746645635
1813 80 17386853812257459230
18522853 276 18411985784062601773
200 152 17894910737170168785
20510252 161 18060428979790232225
20645477 70 16660353763093345482
21267235 1 18337402599109995182
2297311 6 18130238090298796588
23402539 116 18273208716586826703
23463225 33 18335704918432915334
23557571 272 17703523124600228548
23559900 14 17916596324017530294
23598291 2 17968387745096289364
2748010 2 18054245236760144615
4072396 5 18412260610788562827
4340502 62 14189303694419636231
43471831 8 18339364050349851063
465052 167 18189063143548577611
474 4 17533227594637777676
5104073 3 18408324367397801264
5374978 207 18341609343567105792
573450 72 18336543828614619864
77492 1 18186806880946944828
90316 7 18262515888581911340

> <PUBCHEM_SHAPE_MULTIPOLES>
314.4
9.17
1.94
1
3.87
0.18
0.07
-1.66
1.86
-1.07
-0.01
0.95
-0.07
-1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.888

> <PUBCHEM_SHAPE_VOLUME>
182.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$