13031555
  -OEChem-12282222303D

 26 26  0     0  0  0  0  0  0999 V2000
   -1.6498    2.3097    0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100    0.3889   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333   -0.5883    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -0.1230   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321    0.0508    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661    0.5121    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.0619    0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748    0.9650    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758   -1.3146    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912    0.5038    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922   -1.7757    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4498   -0.8666    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577    0.5316   -1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    1.3704    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323   -1.5590   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685   -0.7611    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464   -1.0437   -1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503    1.4462    0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0024   -0.7765    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4006    0.8900    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666    0.0928   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783   -2.0523    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0255    1.2001    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942   -2.8428   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4747   -1.2258    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035    2.7756    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13031555

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
10
7
1
11
6
3
4
5
9
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.15
11 -0.15
12 -0.15
17 0.15
18 0.15
2 0.14
22 0.15
23 0.15
24 0.15
25 0.15
26 0.45
4 -0.29
5 0.03
6 -0.18
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 7 hydrophobe
6 5 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00C6D88300000002

> <PUBCHEM_MMFF94_ENERGY>
22.5895

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18202278100592772344
13024252 1 15647054872068234677
17834072 33 18260553359737683660
200 152 18333724749620770567
20279233 1 17703796920359881014
20510252 161 18200878370213130680
20645464 45 17918279752890717807
20645477 56 18339647728507498025
20645477 70 16558193683975552270
20871998 184 18201443601131809271
21061003 4 17060621126465781344
22485316 2 18334572439237607354
2297311 6 18272384074444890932
2306618 200 18201727223460253857
23380061 127 18409726249155065828
23402539 116 18341323444694907157
23557571 272 18131082493585572844
23559900 14 18272089341109911158
42 15 18407759227432817442
4214541 1 18410292472200646736
573450 72 18261664892599054642
9709674 26 18411989052791625230

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
8.4
1.58
0.67
11.64
0.29
-0.02
-1.2
0.78
-1.59
0.05
0.17
-0.01
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
487.624

> <PUBCHEM_SHAPE_VOLUME>
141.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$