5370623
  -OEChem-04262417423D

 25 25  0     0  0  0  0  0  0999 V2000
   -1.1435    0.1637    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128   -0.8636    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332    0.1029    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    1.1448   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179   -2.1054    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899    0.7907    0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -0.6399   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811    0.7338    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3072   -0.6969   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592    1.3800   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -0.0100   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433   -1.1546    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962   -0.4355    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962    1.8507   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461   -2.6132   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273   -2.8147    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020   -1.8574   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270    1.3726    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -1.1777   -1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906    1.2684    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813   -1.2756   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440    0.6068   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822    1.4092   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996    2.3443   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730   -0.0543   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5370623

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
5
3
2
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.17
10 0.14
11 -0.15
14 0.15
18 0.15
19 0.15
2 0.14
20 0.15
21 0.15
25 0.15
3 0.03
4 -0.29
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0051F2FF00000001

> <PUBCHEM_MMFF94_ENERGY>
26.4091

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18408597046339225543
124424 183 18342452587428716842
12500047 106 18334008359285833022
12716758 59 18335141942773032747
12932741 1 18272374169727988788
12932764 1 18335431174560932866
13538477 17 16732991933361256985
15219456 202 18272651276670289864
15775835 57 16588313756329309604
15852999 172 18340478963714156159
16945 1 18271536277680542792
17844478 74 18271535315317789706
18186145 218 18197494026668981429
18380122 1 18055352693423335882
18534176 82 18410294709340511933
20201158 50 18131070385676710678
20279233 1 18272088292557557642
20715346 28 18202280350934076128
21930827 45 18335417946156554585
23402539 116 18264752308096260237
23402655 69 17488451988966551125
23557571 272 18336274543082324628
23559900 14 18339362951724219238
25 1 17984705515454245557
2748010 2 18060138786230019700
276578 36 17750798731786632673
29004967 10 17846509123045572746
3248919 1 17989490705869216240
5084963 1 18270688691533181274
6333449 129 18409446986239363485
77492 1 16515404079434281265
8030462 33 17167860910796679402
81228 2 18188493592145571579
88987 49 18186518817100037988

> <PUBCHEM_SHAPE_MULTIPOLES>
226.37
4.84
1.57
1.12
0.04
0.5
-0.02
-0.59
0.4
-1.48
-0.01
0.25
0.02
1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
458.895

> <PUBCHEM_SHAPE_VOLUME>
129.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$