5282110
 OpenBabel05082101313D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.9478    0.6758    0.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204   -0.8441   -0.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741    0.0454   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    0.2419   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0901    1.1178    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323   -1.2151   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221    1.4076   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    1.5575   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643    0.9298    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064   -1.4034   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224   -0.3309    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179   -0.5776    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214   -1.6047    0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -0.6271   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103    1.3821   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011    2.5775   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144    2.3169    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148    2.1200    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132   -2.0640   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005    1.7644    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6413   -2.3849   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0924   -0.4775    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888   -1.1480    1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651   -2.1268    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -2.3180    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5282110

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.15
11 -0.15
12 0.66
13 0.06
14 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
3 0.03
4 -0.18
5 -0.15
6 -0.15
7 -0.29
8 0.42
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 5 6 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0050993E00000018

>  <PUBCHEM_MMFF94_ENERGY>
41.3199

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 18336275573626192052
10799339 124 18412262835254457857
11769659 78 18410567418383832407
12251169 10 18412824694069894973
12932764 1 17967524662358562564
13296908 3 18342174479363435940
14144814 61 18410571781965116689
14251717 144 18261386780159970634
14252887 29 18201723938263796546
14325111 11 18411982494149295013
15375462 189 18186800232221656226
15442244 35 18411419471018022864
15536298 74 18341893021730111840
15669948 3 17916022550203236455
177051 138 18343864441514682559
17804303 29 18343306946164647301
17834074 16 18335140937861611259
18186145 218 18259980487528762317
19422 9 18410015459046084197
20279233 1 15792004627496888192
20281407 28 18040151803461830965
20281475 54 18186237324985824878
20442098 301 18271799155269799638
20645477 70 18411134766178264247
20871998 22 18340767023397756526
22445834 79 18408037403368288195
22485316 2 18334009475982507216
2255824 54 18114465660259296380
23402539 116 17917424316498116253
23463225 33 18410292514596379901
23559900 14 18131067147429943336
23598291 2 18336559282012790309
42 15 18411984667418337201
5104073 3 18412828010074733761
53428517 54 18333729104722870306
58051976 100 18333732412295918949
581208 293 18188204403143937440
7364860 26 18270400632625319976
94968 8 18333453132042364482
9709674 26 18338518671783823146

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.63
1.72
0.79
0.46
0.05
-0.03
1.62
-0.21
0.38
-0.07
0.3
0.13
-0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
521.561

>  <PUBCHEM_SHAPE_VOLUME>
147.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
