19065024
  -OEChem-04232417323D

 19 19  0     0  0  0  0  0  0999 V2000
   -3.1021    2.3141    1.0796 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1598   -0.3681   -0.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891   -0.5155    0.6383 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    2.0008   -1.5145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815   -0.6900    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609    0.4560    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721   -1.7151   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214   -0.4482   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308    0.5769    0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420   -1.5941   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470   -0.8177    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256   -0.0090    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841   -0.2896    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303    1.0993   -0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    1.2499    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564   -2.6141   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656   -2.4013   -1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -1.6745    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4510   -1.1763   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  3  0  0  0  0
  4 14  3  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19065024

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
10 -0.15
11 -0.18
12 0.13
13 0.49
14 0.49
15 0.15
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.53
3 -0.56
4 -0.56
5 0.03
6 -0.15
7 -0.15
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 donor
1 3 acceptor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0122E8C000000001

> <PUBCHEM_MMFF94_ENERGY>
30.5547

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18408327700186654229
124424 183 16660641839086357344
14115302 16 18341328997734387551
15775835 57 18270685255464529105
16945 1 18130515227105297955
17357990 137 18263668219479720700
1741750 31 17916310437571648201
17802600 8 18410567396766908921
18186145 218 17386552691229800815
192875 21 18411974797562723589
20279233 1 16271933739296674510
20510252 161 17846499201681629979
20645476 183 18261662745005260043
20645477 56 18060143098234968273
21524375 3 18339931402992423409
23402539 116 18060125544961871399
23532345 12 18409165528131344196
23557571 272 17489594449934523152
23559900 14 17560240216067615754
23598291 2 18334582368943351262
6992083 37 18334297556566145804
74978 22 17895760728557478850
9981440 41 17397826160539426712

> <PUBCHEM_SHAPE_MULTIPOLES>
284.22
7.19
2.1
1.06
4
0.61
-0.25
1.39
1.04
-2.01
-0.21
0.36
0.47
-1.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
575.375

> <PUBCHEM_SHAPE_VOLUME>
167.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$