14364367
  -OEChem-06192423193D

 21 21  0     0  0  0  0  0  0999 V2000
    1.1779   -1.2352    0.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.4054   -1.3277 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1375   -0.6951    0.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268    0.7838    0.2703 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    0.1237   -0.1434 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3509    0.3757    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295   -0.0121    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766    1.3211    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492   -0.9775   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751    0.8213    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003    0.9136   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9730   -1.3851   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985   -0.4395   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043    1.7869    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886    1.8102    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    0.9245    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589    2.3790    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122   -1.7681   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4990    1.6497   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068   -2.4385   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0292   -0.7569   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
14364367

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.3
11 -0.15
12 -0.15
13 -0.15
14 0.37
17 0.15
18 0.15
19 0.15
2 -0.52
20 0.15
21 0.15
3 -0.52
4 -0.55
5 0.8
6 0.12
7 0.57
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 donor
6 6 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00DB2ECF00000001

> <PUBCHEM_MMFF94_ENERGY>
32.3732

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.526

> <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 18409172120753234089
11062470 55 15430032162680673797
12032990 46 18131073761457656201
12932764 1 17749374971291647601
13296908 3 18060132180317247337
14144814 61 18411132524384521273
14325111 11 18411979182681907216
18186145 218 18131074852595809416
19422 9 18260267451547653706
1986462 14 18341894095408658309
200 152 17131824383400987437
20201158 50 18202563973336522847
20279233 1 17418374692615706022
20645477 70 16487262028309352804
21119208 17 18261109673069840117
22485316 2 17989483035068213878
23402539 116 18409719651758225732
23559900 14 18272645749585599696
3312278 4 18412544314800442419
528716 315 18408606985025404007
573450 72 18336252462396675034

> <PUBCHEM_SHAPE_MULTIPOLES>
239.96
8.06
1.31
0.75
4.2
0.09
0.13
0.3
0.96
-0.83
-0.05
0.5
-0.04
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
494.498

> <PUBCHEM_SHAPE_VOLUME>
136.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
