410458
  -OEChem-12282221333D

 27 28  0     0  0  0  0  0  0999 V2000
    0.3141   -0.7353   -0.4233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373   -2.0335    0.3031 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299   -0.3634   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    0.0165    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    0.1016   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9415    0.4168   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756   -0.7325    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816   -1.9989   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    1.4745   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8609    0.8345    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360   -0.1813    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793    2.0063   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205    1.1948    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356   -1.2160   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207    0.4637   -1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548   -0.8260    0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245    0.8470    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942   -0.4221   -0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8482    1.2480   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -2.8502   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123    2.1078   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437    1.1152    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518    1.6944    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0002    0.0154    1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8514   -0.8031    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511    3.0716   -0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1894    1.6372    0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 12  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 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
410458

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.05
11 -0.15
12 -0.15
13 -0.15
2 -0.57
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
3 0.26
5 -0.15
7 0.23
8 0.04
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
3 1 2 8 cation
5 1 2 5 7 8 rings
6 5 7 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006435A00000001

> <PUBCHEM_MMFF94_ENERGY>
14.1422

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.404

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342459223126834956
11132069 177 18409454673835437885
122479 349 18343864420398795460
12251169 10 18260547844519718404
13024252 1 13551183394802647863
13380535 76 18411139108358636255
13897977 58 18261680380293659644
14420673 8 18045494215442207314
15219456 202 18201445735804349862
15775835 57 18335702715362612520
16945 1 18262537934796143767
17846911 113 18411419492429438801
18186145 218 18058180435751362340
20510252 161 18342462512686863481
20645464 45 18272656748516569302
20645477 56 18413108377266509152
20645477 70 16773810169209022278
20871998 184 18270409406995495207
20871999 31 10519988144965381427
21524375 3 18341046320230111542
21650355 55 18191303994857505626
23402539 116 18341323509246465351
23500284 214 18272937106976044856
23557571 272 18129680706222122942
23559900 14 18341907251563496966
27216 239 18058438971460869000
2748010 2 18046363932990769335
305870 269 18189334563310353490
43471831 8 18187646864512264443
5706482 22 18408316674979335619
6333449 129 18412825798066316239
7364860 26 17980202976414999303
90316 7 17749103370687727260

> <PUBCHEM_SHAPE_MULTIPOLES>
257.57
6.89
1.94
0.81
8.9
0.32
0
-3.14
-1.86
-1.27
-0.01
0.32
-0.05
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
542.09

> <PUBCHEM_SHAPE_VOLUME>
148.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$