9834591
  -OEChem-05062419103D

 24 25  0     1  0  0  0  0  0999 V2000
   -0.3932    1.8806    0.0745 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593    2.8218    0.8755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830    2.2946   -0.9895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821    0.2772   -0.5071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247   -1.8678    0.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591   -0.9413    0.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428   -1.1323   -1.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -1.7368    1.4565 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853   -0.6558   -0.2474 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7849    0.7081   -0.6533 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5422   -0.0888    0.3671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0421   -0.6559    0.4779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2447    0.7140    1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424   -0.6809   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706   -0.9367   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054   -1.4807   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    0.8586   -1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055    0.2108    1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2829    1.0360    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468    0.7724    2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -1.5975    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8781   -2.6284    1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468   -0.0953   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1088   -1.1207   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  7 15  2  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9834591

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.17
10 -0.08
11 -0.1
12 0.43
13 0.11
14 0.72
15 0.66
16 0.1
17 0.1
18 0.1
2 -0.65
21 0.36
22 0.36
23 0.5
24 0.5
3 -0.65
4 -0.65
5 -0.57
6 -0.65
7 -0.57
8 -0.99
9 -0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
3 4 5 14 anion
3 6 7 15 anion
6 1 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0096105F00000001

> <PUBCHEM_MMFF94_ENERGY>
28.0646

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.951

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17404017514403705013
10702982 57 17757261587756102981
12138202 97 18052251800192551412
12423570 1 10849579399790663977
13024252 1 17749962058939887521
14713566 1 17907282270138751288
14817 1 12284837949948794733
15490181 8 17334213429402197421
16945 1 18197482129282088509
18175812 5 12895078448046720479
19837323 101 14418127435241274491
19868273 325 18343306954939217624
20525323 117 18409453553249731240
20653085 51 15719392806562882015
20871998 184 18129388111305823412
21296965 67 18411416224159591783
21501502 16 18338522915780840482
21524375 3 17617101300309418200
22112679 90 17986981671790141673
22344851 262 17846790602312125191
23388829 49 18129382755724458140
23419403 2 17181306834498854764
23526113 38 17604143851864681482
23557571 272 18201730522538442828
23559900 14 18267292154713723698
23598291 2 17843404243990309191
2748010 2 18270666624049561344
7364860 26 17910395318142768921
81228 2 18336552612086640200

> <PUBCHEM_SHAPE_MULTIPOLES>
272.35
4.25
2.33
1.14
2.73
1.51
-0.03
-2.24
-0.61
-0.37
0.21
-0.6
-0.09
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
565.86

> <PUBCHEM_SHAPE_VOLUME>
156.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$