5282110
  -OEChem-12171809323D

 25 25  0     0  0  0  0  0  0999 V2000
    2.8449   -0.3996    0.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015    0.9540   -0.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8096    0.3031    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213    0.7371    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -1.0131   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248    1.2028    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    0.1273   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    0.6206   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568   -1.4296   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1560    0.7865    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719   -0.5299    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -0.0989    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9217   -1.2604    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134    1.6417    0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    0.8478   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072    1.5278    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429   -0.7606   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680   -1.7535   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    2.2330    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031   -2.4556   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9468    1.4869    0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5084   -0.8543    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8118   -2.1341    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463   -1.4747    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842   -1.0107    0.7714 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>
0050993E00000001

> <PUBCHEM_MMFF94_ENERGY>
25.7448

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 17989485216748161209
10680689 15 17168143420913242861
10912923 1 18409732867715590816
114248 4 12612757917082520438
12107183 9 17690280413571605152
13167823 11 18408039602607931970
13690532 89 18186238433081976074
14123238 8 18411139151429439988
17834072 33 18336549404004402844
18186145 218 14851608807744073500
200 152 18335698364740044095
20279233 1 17203335506884618973
204376 136 14979952588367605404
20645477 56 18272095946701423937
20645477 70 14635140184689393024
20828058 44 18343863307764726570
22485316 2 18407758140415642924
22646028 1 18334293171441388210
23402539 116 18272926112287164997
23559900 14 18342452677364833816
23590187 198 18334575715791407962
300161 21 18335415785972737956
42 15 18409449172129823270
4214541 1 18411419479560432624
449060 50 12607407701828030885
5104073 3 18341334465201219976
559249 180 18261949639961322243
573450 72 18411415090150997819
77779 3 18411983567970103864

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
11.26
1.31
0.73
9.49
0.21
-0.01
1.8
-1.57
-0.42
-0.05
0.12
0.02
-0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
519.376

> <PUBCHEM_SHAPE_VOLUME>
148.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$