6368415
  -OEChem-05211309083D

 23 22  0     0  0  0  0  0  0999 V2000
   -0.4168   -1.6694    0.7512 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   -1.9943   -1.3806 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465   -1.1230   -0.1830 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740    0.2384   -1.6945 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812    1.8117    0.3107 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375    1.5182    0.4492 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991    0.4688    1.8167 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630    2.1320   -0.2067 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6060    0.4480   -1.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7059    0.9356   -0.4785 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5268   -1.0127   -0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407   -0.2425   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795   -0.1703   -0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    0.0297    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9449    0.8929    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665   -0.4743    1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327   -1.7891    1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447    0.3167   -1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -0.6073    2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    0.2674    1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384   -2.1359    2.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -2.5685    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917   -1.6771    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  CHG  2   8  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
6368415

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
26
4
23
12
28
27
22
6
21
25
10
16
2
9
20
24
15
11
18
13
19
8
7
14
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.34
10 0.84
11 0.82
12 0.68
13 -0.29
14 0.07
15 1.02
16 0.14
18 0.15
2 -0.34
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.52
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 17 hydrophobe
1 8 acceptor
1 8 anion
1 9 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00612C9F00000001

> <PUBCHEM_MMFF94_ENERGY>
16.08

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.376

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 16950288420832871598
12202030 40 15357976720558576690
12423570 1 12810530449346455271
12808571 1 18342468027488012374
12932764 1 18040152907405491836
13024252 1 15430309295667039935
13380535 21 17749118806974008714
13538477 17 18339350980742991078
13693222 7 18336537287658957176
14251711 518 18410293648652687152
14787075 74 17253720880377505058
14817 1 14183166323002203371
15775835 57 18335989696303026868
16945 1 17972023756670792951
17357990 137 18270966734920660824
20559304 39 18410001140026052690
20645464 45 15213290928776219224
20645476 183 18412545413800477503
20653085 51 18130521785156232228
20715346 28 16153426116881015310
21947302 44 15482375491974110754
22802520 49 15769783424542808216
23236772 104 18263086689444801800
23419403 2 14495551982095052283
23557571 272 16271342197825071727
23559900 14 16988571170029607990
369184 2 17894342281084498271
4175511 71 18118403943485178826
5084963 1 18265596737025836626
63268167 104 18113889451551798196
74978 22 18410288112518775510
81228 2 16555349487116839358

> <PUBCHEM_SHAPE_MULTIPOLES>
282.22
4.93
1.89
1.42
1.13
0.05
0.08
0.95
0.28
0.66
0.12
-0.07
-0.24
-1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
578.036

> <PUBCHEM_SHAPE_VOLUME>
163.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$