192601
  -OEChem-04262404173D

 28 29  0     1  0  0  0  0  0999 V2000
    3.2663    0.5836   -0.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876    0.2877   -0.1679 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057   -0.6039    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097    0.2729    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569    0.3819    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031   -1.5911    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006   -0.1164   -0.4164 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9187    0.6170   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664   -0.7409    0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769   -0.8299   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2297    1.6162    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267    1.7431   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794   -1.6201   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3596   -0.4304    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380    1.2449    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989   -1.7329    1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727   -2.5553   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603    0.4127   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247   -1.6946    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725   -0.9879    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050   -1.1503   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741    2.4876   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5378    2.6947   -0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488   -1.8785   -1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931   -2.1958    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768   -1.9542   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8461   -0.1991    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0763   -0.0014   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  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
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
192601

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.28
11 -0.15
12 -0.15
19 0.15
2 -0.99
22 0.15
23 0.15
27 0.36
28 0.36
3 -0.14
4 0.14
5 -0.14
6 0.14
7 0.27
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 2 donor
5 1 3 6 8 10 rings
6 3 5 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0002F05900000001

> <PUBCHEM_MMFF94_ENERGY>
27.5494

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.474

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18042130864499792652
11401426 45 18408317796166149528
11471102 20 18334012795802381469
11769659 78 18201715158701894527
11806522 49 18342173427186119184
13571099 22 18410293609834145781
13705890 14 18409727399858160979
14128692 85 18343301491619335505
14251717 144 18409448102640827006
14576447 43 18269267022930278567
14911166 2 18260275144045031982
14993402 34 18342742913868840070
15477762 27 18410572928679310111
15757776 16 18407755932850120442
16945 1 18188221965281080600
18186145 218 17530678818771813507
19422 9 18271246118485765999
200 152 18412823560367301386
20201158 50 18187368722466513930
20645477 70 18411136926773784215
21119208 17 18412544301846903655
21501502 16 18118689816324063600
21501925 9 18334849473228599338
221490 88 18191593166526464915
22485316 2 18343298171583202919
23402539 116 18409442575387318686
23402655 69 18335138670150488581
25 1 17822005376944497067
2748010 2 17829909972163418792
581208 293 18410009966247233760
63268167 104 18408608079946756577
7364860 26 18129658750159602904
93112 12 18409444817296716367

> <PUBCHEM_SHAPE_MULTIPOLES>
256.68
6.49
1.67
0.8
3.49
0.08
-0.03
-1.79
1.29
-0.37
0.13
0.15
-0.08
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
541.264

> <PUBCHEM_SHAPE_VOLUME>
147.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$