34359
  -OEChem-04242420333D

 30 30  0     1  0  0  0  0  0999 V2000
   -1.2387    1.1316    1.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4324    2.0075   -0.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    1.9880   -0.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800   -0.2057    0.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349   -0.5390   -0.7861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3376   -0.2742    0.1887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0251   -0.3993   -0.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9186   -0.6959   -1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -0.5612   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -1.4089    1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378    1.0285    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415    0.6621   -0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -1.6644   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514    0.7862   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4414   -1.5403    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013   -0.3151    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -1.7073   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360   -0.0236   -2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018   -2.4288    0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341   -1.1836    1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394   -1.4279    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210    0.1206   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395    1.5223   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289   -2.6244   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9363   -2.4066    0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4478    0.7325    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2340   -0.6045   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928    2.0584    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808    1.8920   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655   -1.0665    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 28  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34359

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
29
7
10
19
14
15
22
12
28
25
4
23
20
8
6
16
21
13
18
27
26
3
9
30
17
11
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.65
11 0.66
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 0.08
2 -0.57
22 0.36
23 0.15
24 0.15
25 0.15
26 0.36
27 0.36
28 0.5
29 0.45
3 -0.53
30 0.45
4 -0.53
5 -0.63
6 -0.72
7 0.33
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
3 1 2 11 anion
6 9 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
18

> <PUBCHEM_CONFORMER_ID>
0000863700000001

> <PUBCHEM_MMFF94_ENERGY>
40.6795

> <PUBCHEM_FEATURE_SELFOVERLAP>
42

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 11815896794747758894
11132069 177 17704075118297663167
11471102 22 18113904849088766634
12162725 195 18410012117540337924
12251169 10 18334010588474151318
12696612 119 18335988592828449156
13764800 53 17202782396801506273
14144814 61 18336264548519145478
15375462 478 18342735208692229822
15442244 35 18194118504327827058
15775835 57 17846778528879435906
16945 1 18410022051826333855
17802600 8 18343013402456487400
17846911 113 17846781810498018707
18522853 276 18342735217403470568
192875 21 18337099137889890524
200 152 18341600534557715223
20279233 1 15357699686588508168
20525323 117 18131641062587468795
20528008 55 18113898286188957719
20559304 39 18342740710893404516
22802520 49 14762968276515165008
22854114 111 18411980303789723140
23402539 116 18335691750701593455
23557571 272 16988560199570258379
23559900 14 18338793416657635306
26918003 58 18114179752897545731
537710 114 18202566211199080945
57812782 119 18333730212745129483
69090 78 17894345614306661339
7364860 26 17987802891254787590
81228 2 15358529727430632190
9709674 26 18409172086583938967

> <PUBCHEM_SHAPE_MULTIPOLES>
295.83
6.54
1.77
1.05
0.27
0.38
0.1
0.39
0.83
0.27
0.13
-0.3
-0.02
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
616.633

> <PUBCHEM_SHAPE_VOLUME>
168.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$