25791703
  -OEChem-04162402093D

 34 35  0     1  0  0  0  0  0999 V2000
    4.5589   -1.2296    0.4294 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334    0.4085    0.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    3.1886   -0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644   -0.7469   -0.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696    1.9868    1.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1134   -1.8790    0.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961   -2.7313    0.6446 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8003   -0.4419    1.7138 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4977   -0.8660   -0.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8076    0.4886    0.2137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767    0.0550    0.7676 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171    2.2425   -1.1806 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4177    0.8155   -0.8287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6097    1.2768    0.2308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4803    2.1900   -0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    0.6239   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -0.7273   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9843    0.9237    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441   -1.5562   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1163   -1.1637    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065   -2.8581   -1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    2.5239   -2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026    0.1467   -1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702    1.8669    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453    3.1644   -0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548    1.7444   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596    1.2006    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    0.9368   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240    4.0647   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739   -1.0006   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9322    0.3498    1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -3.6871   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251   -3.0482   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463   -2.8635   -2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  1  0  0  0  0
  5 18  2  0  0  0  0
  6 20  2  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  CHG  2   7  -1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25791703

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
47
28
2
46
41
36
40
37
39
8
24
25
23
38
3
34
21
5
12
33
17
35
43
42
14
18
45
26
10
31
27
11
29
20
44
16
15
30
22
13
6
7
19
4
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.37
10 -0.47
11 -0.49
12 0.28
13 0.28
14 0.58
16 0.28
17 -0.04
18 0.69
19 -0.12
2 -0.56
20 0.62
21 0.14
29 0.4
3 -0.68
30 0.15
31 0.37
4 -0.55
5 -0.57
6 -0.57
7 -1.03
8 -1.03
9 -1.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 7 8 9 anion
5 2 12 13 14 15 rings
6 10 11 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
01898CD700000001

> <PUBCHEM_MMFF94_ENERGY>
51.827

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.944

> <PUBCHEM_SHAPE_FINGERPRINT>
11045977 3 17489300867771793056
11265709 11 18408886248020169404
11552529 35 18059845160933506706
11578080 2 18266156470471623277
12553582 1 18333730204598494958
12633257 1 16343702192057702115
12892183 10 17846211134014541704
13009979 54 18341907323923981681
13167823 11 18412268345861028686
13533116 47 18267306615462453401
13544653 18 17967535636585442876
13583140 156 16486969549399543408
13828863 39 16698898393145992504
14178342 30 18129955476664966549
1420 369 18408039611176890938
14251757 17 13767930139345738494
14251764 38 10805730300930128947
15099037 8 18340206409458235677
15442244 35 18411707616231873093
15537594 2 18189066308765284402
15842332 3 18267327471734628013
17492 89 18193842767485913879
17780758 139 18129654185078554098
17977361 122 18412824703040073039
1813 80 17967253092014286764
18222031 100 18408602565546202540
19141452 34 18340487755385499849
19784866 240 18333735740758501231
20281475 54 18336828602743288132
20291156 8 18335136475554029934
204376 136 12319735873314752868
20645477 70 17750230481474224788
21673915 165 18412259511224596938
2255824 54 18117287071315269348
22950370 63 18336553720588895102
235170 7 14490479651515095674
23557571 272 16772976777364545057
23559900 14 18202279251116941657
25147074 1 18266478627145966029
314194 84 18260559930473228554
351380 3 18333452036746829562
4409770 3 17899689059938754229
5104073 3 18199763603668322939
559249 180 18336826399288012611
56633871 153 18194970642914039699
7064713 232 18059017176726675435
76465 3 18260827090260585828
7970288 3 18259981561487904098
9981440 41 17328020382920046849

> <PUBCHEM_SHAPE_MULTIPOLES>
379.1
10.48
3.12
1.19
6.72
0.2
0.12
-8.4
2.55
0.01
-0.65
0.09
0.12
-1.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
777.484

> <PUBCHEM_SHAPE_VOLUME>
219.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$