70888034
  -OEChem-04262423033D

 33 36  0     1  0  0  0  0  0999 V2000
   -4.2092   -1.1626   -0.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415    1.5577   -1.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    1.9028   -0.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828   -0.3851   -0.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -3.3120    0.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174   -1.8243    0.1338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122   -0.5211   -0.3014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3887   -0.3684    0.1088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0246    0.5619    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8516    1.0879    0.0438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9956    1.9655    0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278    0.3009    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253    1.6613    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835   -1.0405    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810   -2.1628    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674    1.3432    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485   -1.3416   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039    1.0172   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318   -0.2869   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    1.0069   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282   -0.5201   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5325   -0.7453    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9098    1.1651    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3017    1.8240    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1466    3.0219    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691    2.4011    1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868   -2.5860    0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    2.3873    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123   -2.3629   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297   -1.0563   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644    2.4747   -1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3768    1.2059   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5456    1.2073    0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 30  1  0  0  0  0
  2 10  1  0  0  0  0
  2 31  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70888034

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.68
10 0.28
11 0.14
12 0.03
13 -0.29
14 0.09
15 0.54
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.68
20 0.56
26 0.15
27 0.37
28 0.15
29 0.15
3 -0.36
30 0.4
31 0.4
4 -0.36
5 -0.57
6 -0.73
7 0.44
8 0.28
9 -0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0439AA6200000001

> <PUBCHEM_MMFF94_ENERGY>
50.7198

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.108

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17185879935646211874
10498660 4 18409164385612449997
10608611 8 18268993253478142720
10967382 1 18339083687784883752
11370993 70 18410007745458997808
11543360 7 15984812761893065856
13140716 1 18337961069043177570
13380535 76 18413111671295539054
13583140 156 16805317846527227201
138480 1 17761777260795706946
14787075 74 18341048639924011895
15196674 1 18411983550489430898
15309172 13 18335427845776655600
15420108 30 16329652267911844760
15442244 35 18196374710799031186
15536298 74 18200316520161603454
16945 1 18267876162448802514
18186145 218 18339648845304165380
19591789 44 18410577249522132250
19862831 5 18202282485216512380
200 152 18060135448792738141
20300324 65 18060420239726735909
204376 136 18335709329422402536
20510252 161 18269280229880601011
21267235 1 18340779203249982526
21524375 3 18412546500632944678
231179 274 17894908486449212628
2334 1 18411421730096603841
23366157 5 18044382612700510794
23402539 116 18343578555759773740
23402655 69 18343019965008351164
23493267 7 17894627071802348761
23559900 14 18273216405142749560
25 1 18337390443988492067
25147074 1 18057879140038657401
2748010 2 18337686272746061914
2871803 45 18340758330373497503
3091708 16 9049699193123131443
335352 9 18194685865133527454
350125 39 18336836410761860113
4028521 119 18411698794136776125
474 4 18336551520943264361
4990 188 17989214724451082908
5104073 3 18411139130118056760
58051976 378 18341610361063060572
6138700 20 18123759660693989030
633830 44 18200603483737376957
69090 78 18410855494799253466
7364860 26 18125162628049240942
9709674 26 18272099309286134086
9981440 41 18408037433417657954

> <PUBCHEM_SHAPE_MULTIPOLES>
377.26
8.2
2.54
0.79
2.63
1.3
0.04
-3.34
1.55
-0.35
-0.34
-0.54
-0.19
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
847.16

> <PUBCHEM_SHAPE_VOLUME>
197.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$