71382022
  -OEChem-04262423373D

 26 26  0     0  0  0  0  0  0999 V2000
    3.2968   -1.5877   -0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3115    1.6310   -0.1156 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.7852   -0.4731    0.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8957   -0.5203   -0.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9567    0.4412    0.0660 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8764    0.6415    0.1141 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873    1.7476    0.3051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597   -0.5134   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772    0.8026   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997   -1.5129    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746    0.1196    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6346    1.1192   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1571   -1.1963    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744   -0.8478   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687    0.0396    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868   -0.4158   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702    0.5251    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838    1.6091   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919   -2.5436    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244    2.1540   -0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608   -2.0006    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978   -1.8995   -0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    1.0920    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    1.5755    0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536    2.5996    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8984    1.8280    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4 17  2  0  0  0  0
  5 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7 17  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  3  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
71382022

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
7
10
8
4
5
6
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 -0.15
11 0.13
12 -0.15
13 -0.15
14 -0.18
15 -0.14
16 0.62
17 0.69
18 0.15
19 0.15
2 -0.52
20 0.15
21 0.15
22 0.15
23 0.15
24 0.37
25 0.37
26 0.37
3 -0.52
4 -0.57
5 0.91
6 -0.49
7 -0.8
8 0.03
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0441340600000001

> <PUBCHEM_MMFF94_ENERGY>
46.6963

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.732

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18411135848662814911
117890 112 18411419496729628864
12107183 9 17615965513450612202
12236239 1 17603585222737835418
12616971 3 16081093705060677446
13214271 11 18411419535933025967
13533116 47 14764073307814272590
14251732 16 18338236071535990235
15048467 5 18413388739234909945
15196674 1 18410012100629721463
15501527 16 18412263956019343424
17834072 33 18059852895773818622
17834076 25 18202845456771175826
187816 3 14477242665187377135
200 152 17561361777456050671
20281389 69 18334293162725229888
20645477 56 18408602565235024679
20645477 70 17845940615605483166
20767249 213 18411418427330095525
23402539 116 18413101771295519959
23402655 69 18131630062738425887
23559900 14 18412262818412419394
26918003 58 14562533981192943625
2916195 48 18408882944937247513
300161 21 18408879637828182286
3545911 37 18410013230453890846
4073 2 18041002890751760130
4214541 1 18410012134720220110
42788 4 18410856559645064326
449060 50 18409165515536560310
465052 167 11097854078051953896
5104073 3 18261397685229570563
542803 24 16917071057433667186
59682541 35 18335429019246830747
59755656 520 17240201036547859794
77779 3 18410856560246652414

> <PUBCHEM_SHAPE_MULTIPOLES>
311.43
14.31
1.49
0.61
8.76
0.07
-0.01
4.38
1.09
-0.09
0.01
-0.01
-0.01
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.113

> <PUBCHEM_SHAPE_VOLUME>
176.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$