681
  -OEChem-06042102283D

 22 22  0     0  0  0  0  0  0999 V2000
   -2.2392    1.9626    0.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -0.5612    0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081    0.2624    0.3445 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628   -0.0212   -0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040   -0.1603   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862    0.1008    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999    0.9759   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434   -1.4267   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642    0.8456   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209   -1.5570    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -0.4208    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111   -0.8817   -1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    0.8564   -1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -0.7888    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6457    0.9593    1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    1.9659   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594   -2.3195   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445   -2.5496    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468    1.0868   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362   -0.5285   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541    1.6866    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5639   -1.5074    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
681

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
11
6
2
9
4
8
12
7
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 -0.15
11 0.08
16 0.15
17 0.15
18 0.15
19 0.36
2 -0.53
20 0.36
21 0.45
22 0.45
3 -0.99
4 0.14
5 -0.14
6 0.27
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 donor
1 3 cation
1 3 donor
6 5 7 8 9 10 11 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>
18

> <PUBCHEM_CONFORMER_ID>
000002A900000001

> <PUBCHEM_MMFF94_ENERGY>
18.63

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411698815616744384
12251169 10 18336262431474704496
12932764 1 17632570557228583102
13024252 1 13406787813918322623
14325111 11 18411418367538085596
15219456 202 18059298656393979366
15310529 11 14620526583701806095
16945 1 18337965561795389591
17846911 113 18342737420610839217
20510252 161 18343586217817938648
20645464 45 18060422412943193102
20871998 184 18200316644330923263
21040471 1 18265343815144450351
22445834 79 17895183390516357346
23402539 116 18341321275794639815
23402655 69 18267570318598203973
2748010 2 18193570960474824879
369184 2 18201997733353704774
53812653 166 18271524200074478465
6333449 129 18341609295963879597
75552 356 18408602586868045176

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
5.32
1.51
0.72
4.61
0.13
-0.02
0.59
1.19
-1.1
-0.03
0.22
-0.01
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
430.729

> <PUBCHEM_SHAPE_VOLUME>
121.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
