253619
  -OEChem-04242419523D

 33 34  0     1  0  0  0  0  0999 V2000
   -0.4041    1.6491   -2.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106    1.2464    1.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1536   -3.1161   -1.4200 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2641   -3.2553    0.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846    3.5096    1.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686   -1.0509    0.2258 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6026   -0.5666   -1.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002    2.5338   -0.7443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897    2.3348    1.2040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -2.6243   -0.2921 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5412   -0.8281   -0.4592 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3710   -0.4103   -0.7402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6767    1.0854   -0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -0.6774    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907   -1.1753   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573    1.7827   -1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738    1.5641    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140   -0.6283   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267   -0.9610    1.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600    2.8314    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -0.8738    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292   -1.2066    2.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -1.1630    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816   -0.7578   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858    1.2709   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653   -1.0009   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966   -0.9802    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633   -0.4216   -1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663   -0.9731    1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    2.9447   -1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429    2.5986    2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581   -1.4235    3.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567   -1.3573    2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5 20  2  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 30  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 18 21  1  0  0  0  0
 18 28  1  0  0  0  0
 19 22  2  0  0  0  0
 19 29  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  CHG  4   3  -1   6  -1  10   1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
253619

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
7
26
19
24
17
23
10
18
4
20
2
9
22
16
25
8
5
3
14
11
15
13
6
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.8
11 0.91
12 0.14
13 0.12
14 -0.14
15 0.24
16 0.57
17 0.57
18 -0.15
19 -0.15
2 -0.57
20 0.69
21 0.13
22 -0.15
23 -0.15
28 0.15
29 0.15
3 -0.52
30 0.37
31 0.37
32 0.15
33 0.15
4 -0.52
5 -0.57
6 -0.52
7 -0.52
8 -0.49
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 13 anion
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
1 8 donor
1 9 donor
6 14 18 19 21 22 23 rings
6 8 9 13 16 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0003DEB300000001

> <PUBCHEM_MMFF94_ENERGY>
71.9633

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.253

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18059865016161348808
12173636 292 17838336285533740652
12539773 59 17828808072407291372
13149001 5 17907252750950001525
13681431 1 17905027498266089799
14142880 1 17753900406886724748
14787075 74 17970094234086492857
14863182 85 17112405074834377191
14955137 171 18195839330525305505
16945 1 18340485539177061465
18981168 100 17258214069194093260
19868273 325 18411133623774907522
20511035 2 15664768364726120153
20600515 1 18409738339435172799
20691752 17 17387113455123892281
20905425 154 17759497247167014473
229495 10 17096644288914998299
23419403 2 18049695689008464212
23557571 272 18343017783840093910
5845 1 9213194454891435839
7364860 26 17765148758467083543
81228 2 18268126743726220875
84936 31 17414704681694828696

> <PUBCHEM_SHAPE_MULTIPOLES>
412.32
4.61
3.75
1.9
5.3
0.11
-0.3
-1.78
-0.49
-2.64
0.3
0.17
0.39
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
890.486

> <PUBCHEM_SHAPE_VOLUME>
222.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$