1055
  -OEChem-06042102303D

 28 28  0     0  0  0  0  0  0999 V2000
   -3.5376    0.2492   -0.3313 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329    0.4141   -0.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546   -1.3978   -0.7621 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747   -2.7714    0.9660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9430    1.1791    0.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061   -1.2521    0.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2862    0.5278   -1.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563    1.9039    0.3323 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0979   -0.6568   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    0.3744    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554    0.1664    0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381   -0.4091   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    0.8767   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345   -2.0270   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587    1.6252    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    1.1973   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -0.8335    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629    0.8674    1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -2.0145   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649   -2.5588   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778    2.4716    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5844    1.0200   -1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547    2.2524   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0093    0.6014    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1561   -1.0722   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080   -3.6562    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8920    1.2903    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6061   -1.6361    0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1055

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
12
6
9
10
13
4
11
5
7
8
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.51
10 -0.14
11 0.42
12 0.08
13 0.17
14 0.42
15 0.16
16 0.14
2 -0.55
21 0.15
25 0.45
26 0.4
27 0.5
28 0.5
3 -0.53
4 -0.68
5 -0.77
6 -0.77
7 -0.7
8 -0.62
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 1 5 6 7 anion
6 8 9 10 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000041F00000002

> <PUBCHEM_MMFF94_ENERGY>
3.6904

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.708

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18412542089490561165
12119455 92 17967522498032571076
12138202 97 18190186865722040306
12730499 353 18259983743915832403
13380535 76 18341054120492010238
14251717 144 18413384319697465286
14576447 43 17774430685278228061
14911166 2 18342466980122887628
16945 1 18263361399890128474
18186145 218 18335707121824952165
19422 9 17846499214534902429
200 152 17775570844407999168
20645477 70 18343016649678584383
221490 88 18411709802143672130
231179 274 17895184502475095301
23402539 116 17458334269252441356
23402655 69 18272087188782955573
23557571 272 16733277742239440287
23559900 14 18200038477687130316
23598291 2 18059011662373737125
25 1 18411703192293894480
257057 1 17324912669444381738
2748010 2 17767695219403099208
2871803 45 18265884938702444487
3060560 45 18409439293509870550
58051976 378 18411980282146250716
633830 44 18342185440051475245
81228 2 17471562704052145715
81539 233 18186515492937931398

> <PUBCHEM_SHAPE_MULTIPOLES>
292.93
7.59
2.11
0.95
4.99
1.15
-0.12
-2.31
-2.01
-1.05
0.43
0.63
-0.01
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
589.638

> <PUBCHEM_SHAPE_VOLUME>
174.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
