122380
  -OEChem-12292206223D

 22 22  0     0  0  0  0  0  0999 V2000
    0.4652   -0.8769    0.2702 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543    1.7073   -0.1880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7594    0.0012    0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093   -0.2084   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069    0.2154    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0677   -0.4539   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611    1.4821    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583   -0.6517   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442    0.6176   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601   -1.8328   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420   -0.8758    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    0.8534    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398    0.6692   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2294   -1.0623   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1757   -1.3477    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882    0.3978    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6581   -0.6005   -1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4683    2.3618    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824    0.8068   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702   -1.7492    0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -2.7600    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911   -1.9094   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122380

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.14
18 0.15
19 0.15
2 -0.62
3 0.14
5 0.17
7 0.16
8 0.17
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001DE0C00000001

> <PUBCHEM_MMFF94_ENERGY>
17.5452

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18336546118174956317
12932764 1 17632574993972049793
14128692 85 18271247123159882034
14325111 11 18409448133080040487
15477762 27 18411416241413469983
16945 1 18337965583228060528
18186145 218 17821722815504441215
20201158 50 18333732424674528955
20645477 70 18410851062762659151
20871998 22 18127695933162851502
21040471 1 17833558164597782248
21501925 9 18339350890659272410
23402655 69 18410005546952720325
23552333 60 18131354132622555704
23552423 10 18261963925074984386
29004967 10 18335426776477485512

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
5.17
1.59
0.72
4.82
0.13
-0.01
-1.95
0.79
-1.38
0.07
0.18
-0.01
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
391.309

> <PUBCHEM_SHAPE_VOLUME>
115.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$