91363667
  -OEChem-12282221323D

 24 24  0     0  0  0  0  0  0999 V2000
   -0.1787    1.6942    0.4111 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572    0.0390    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177    0.4275   -0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1393    0.3871    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550   -0.5911   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9617    0.1012   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597   -0.2029   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    1.1328   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757   -1.9889   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560    2.0338    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257   -3.0326    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407    0.5893    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846   -1.0168    0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    1.5002   -0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -0.1003   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807    0.6414    0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883   -0.9710   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6237    0.3878   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056   -0.9241   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359    1.4585   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -2.1902   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899    3.0871    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567   -4.0386    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386   -2.8980    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91363667

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 0.16
11 -0.3
19 0.15
2 0.14
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
4 0.17
5 0.03
7 -0.15
8 -0.15
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 6 hydrophobe
6 1 4 5 7 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0572195300000002

> <PUBCHEM_MMFF94_ENERGY>
25.479

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17977383841475227358
12716758 59 18412821408768008304
13024252 1 14057001628543351669
13380535 76 18341892940257926942
161256 15 17401488641928199331
16945 1 18337381738089770161
18534176 82 18342465871709692718
193761 8 17834392706750072337
20645476 183 18114179726742522630
20871998 184 18128542741673121878
20871998 22 17617941773621568698
21040471 1 18339632365377338145
23402539 116 18342164575031734244
23552423 10 17834672695625595293
23559900 14 18343862213550308056
241688 4 16104726221604269675
2748010 2 18266745683832561231
305870 269 18047190752512221220
528862 383 17973438797991906987
81228 2 18195235835537420707

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
4.17
2.6
0.74
5.05
1.87
0
-1.14
0.68
-1.82
-0.33
0.06
0.02
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
446.793

> <PUBCHEM_SHAPE_VOLUME>
129.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$