56716965
  -OEChem-04262410203D

 34 35  0     0  0  0  0  0  0999 V2000
    0.2147    1.9046    2.2088 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452   -1.9191    0.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4284    0.2701   -1.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8673   -2.4999   -1.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    1.9049   -0.1627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288    0.9226    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    0.7493   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469   -0.4992   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574    0.5087   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652    1.5015    1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221    0.6738   -0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164   -0.5662   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299    1.6663    1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583    1.2525    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633   -1.7267   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8721    0.6009   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159    1.8003   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4578   -3.0969    0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537   -3.1339    2.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9137   -0.3136   -2.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731    0.0812   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065   -1.5207   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    2.1167    2.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201    1.3834    0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410    0.5728   -0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7599    2.7390   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -3.0752    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662   -3.9828    0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761   -4.0226    2.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -2.2429    2.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633   -3.1358    3.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727   -0.5806   -3.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3691   -1.2414   -2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144    0.4028   -3.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56716965

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.19
10 0.19
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 0.63
16 -0.15
17 0.16
18 0.28
2 -0.43
20 0.28
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.36
4 -0.57
5 -0.62
7 0.31
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 5 7 8 12 16 17 rings
6 6 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03616EA500000002

> <PUBCHEM_MMFF94_ENERGY>
66.5223

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17688908592047740354
11680986 33 18339934792048615422
11725454 13 16661742514408093788
121448 382 18263066851117475183
12553582 1 17489006233294940533
12716301 132 17760340576764493840
13132413 78 16324315860528915696
13538477 17 17559953216929765965
13583140 156 16950562246399559936
14787075 74 18342471365120563963
14817 1 10542898926757238883
15279307 12 17773604814654391261
15490181 8 18269014032540229804
15852999 172 18333723641687824758
16945 1 18271526386181086164
17357779 13 17760647362374499599
19765921 60 18339359656545137625
21330990 113 16537937784330599145
21452121 99 17826489330990678363
22112679 90 17770485457042514335
22182313 1 18054535709957013310
22907989 373 17975720572598687916
23236772 104 18058456408701081921
23382010 3 18266724960594460676
23419403 2 17766562726061710897
23559900 14 16486693546744268716
23598291 2 17766568949617411729
2748010 2 18196949974629275556
34934 24 16896253716169991794
352729 6 18339938107499519876
4340502 62 18263384537622945825
4409770 3 18049722120606585358
77492 1 18059296452791160068
81228 2 17680168544164768666
9981440 41 17628614639220470168

> <PUBCHEM_SHAPE_MULTIPOLES>
381.73
5.07
3.17
2.06
1.66
3.48
0.24
-2.49
2.26
-0.19
-1.86
-2.12
0.34
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
820.109

> <PUBCHEM_SHAPE_VOLUME>
212.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$