40467128
  -OEChem-04232407163D

 22 23  0     1  0  0  0  0  0999 V2000
    0.7314   -1.5370   -0.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606    0.0145    0.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827    1.6033    1.2092 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6620    2.8758   -0.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3565   -0.1738   -0.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553   -0.4793   -0.7960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5904   -1.7706   -0.5924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7355   -2.1404    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.5778   -0.8024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2241   -0.6999    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214   -0.1504   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6396    1.8030   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783    0.4153    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276   -0.3383    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -2.3697   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392   -2.3546    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250   -2.9053   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611    0.8125   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129    1.4861    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332   -1.4090    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709    0.0704    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0978   -0.6447    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
40467128

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.33
10 0.58
11 -0.06
12 0.91
13 -0.29
14 0.42
19 0.15
2 -0.57
22 0.4
3 -0.9
4 -0.9
5 -0.68
6 -0.59
7 0.48
8 0.05
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
02697AB800000001

> <PUBCHEM_MMFF94_ENERGY>
35.9975

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.657

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18272082820874659392
12382932 28 18411984684445557067
12423570 1 13452104860135865567
13024252 1 13840264753961942431
13380535 76 18050553050316618900
14614273 12 18339359639344143428
15076042 46 18263913350601389154
16945 1 18408036303724759119
17841504 4 17902235842485243435
193761 8 17905886972687572471
20510252 161 18341890754056068440
20511035 2 17840308049289916623
21524375 3 17693638343320681884
220403 375 17759513379069699797
23402539 116 18272922843521725119
23552423 10 17400922397824546039
2748010 2 18123736806359792052
81228 2 18412266116430175720

> <PUBCHEM_SHAPE_MULTIPOLES>
253.79
4.4
2.33
0.89
4.87
1.06
0.06
-1.29
0.91
-1.2
-0.15
-0.14
0.14
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
538.738

> <PUBCHEM_SHAPE_VOLUME>
140.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$