95717
  -OEChem-10091914493D

 35 39  0     0  0  0  0  0  0999 V2000
   -4.1816   -1.9427   -0.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741    0.7750   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622    0.9786   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019   -0.1480    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315    1.9494   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818   -0.5378   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1062    1.5887    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147    0.0183    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -1.4560    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6739    0.3901   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4196   -1.6371    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7468   -0.7946   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774    1.3128   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698   -1.1097    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414    2.2537   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274   -2.5610    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285    2.4192   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108   -2.3909    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718    1.4665   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604   -0.9273    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    0.3530    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488    2.7642    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8200    2.3182   -1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0274    1.3638    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7827    2.4447    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8341    0.6083   -1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6369    0.1196    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226   -2.6486    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603    3.1582   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284   -3.5734    0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    3.4285   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462   -3.2735    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204    2.4573   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8319   -1.7829    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7853    0.4830    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
95717

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.06
11 -0.15
12 0.42
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.14
20 -0.15
21 -0.15
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
5 0.14
6 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
6 2 3 4 6 9 11 rings
6 2 5 6 7 10 12 rings
6 3 4 8 13 15 17 rings
6 4 8 9 14 16 18 rings
6 8 13 14 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000175E500000001

> <PUBCHEM_MMFF94_ENERGY>
66.6685

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18412255138588797067
10411042 1 17545883728623163171
10616163 171 18412265060184946423
10863032 1 18412825759195339121
10906281 52 18336001821633786120
10967382 1 18410293571316538180
11471102 20 18410007732394566100
11578080 2 16880464879318686942
11806522 49 18409728499501683655
12011746 2 18409731759561092686
12107183 9 17692535516178198225
12403259 226 18339355383290334097
12403260 363 18338228387802411886
12838862 33 18338778075071383624
13132413 78 18413108338036953141
13140716 1 18338792313008821826
138480 1 18050286964540474178
13862211 1 18409725149801985898
14790565 3 18337117877333817780
15196674 1 18410856568245548422
15442244 35 18267585702268535873
15536298 74 18342176648158344598
1601671 61 18410856538497385912
16945 1 18265900348321759698
17492 89 18411700985003484135
19591789 44 18410855498803985990
200 152 18202559597091753005
20028762 73 18057320789310493199
20691752 17 17749109967440410650
20905425 154 18268430123088356038
21267235 1 18411145726945469694
21421861 104 17825385172318902602
221490 88 18408611378571511971
2334 1 18410572885718957654
23366157 5 18041564616143648818
23402539 116 18342450452719220670
23463225 33 18409166575929284500
23559900 14 18198056972327500262
2748010 2 18410295826406457766
335352 9 18338517413342113844
34934 24 18338230458287858883
350125 39 18411140264348339009
3680242 22 18262516962286267098
4214541 1 18411419497056734945
474 4 18186524327532535628
5104073 3 18410573985177838850
6138700 20 18338520729938301838
7364860 26 18340769243289329966
9709674 26 18410580590911996319
9981440 41 17400356149210492256

> <PUBCHEM_SHAPE_MULTIPOLES>
426.3
8.51
2.82
0.63
2.47
0.23
0.01
-0.59
0.06
-0.31
0.02
0.05
-0.03
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
992.81

> <PUBCHEM_SHAPE_VOLUME>
217.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$