31161
  -OEChem-06042102353D

 35 37  0     0  0  0  0  0  0999 V2000
    0.1668    0.5135   -0.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1336    2.5075    0.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060   -2.2454    0.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3306    0.0182    0.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958   -3.2459    0.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7570    2.3034    0.9696 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4881    0.5223   -0.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933   -0.9168    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929    0.3399    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771   -0.6116   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841   -1.0336    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370   -2.1128    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213   -0.3114   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823    1.4902    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189   -1.8728    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719    1.3778    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9712    0.1187    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207    0.8668    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947   -1.2044   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850    1.1500    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590   -0.9211   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    0.2562   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5437    3.0112   -1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168    2.4716   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -2.7502    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    1.5737    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9458   -2.1210   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3247   -1.6236   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573   -2.9653    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5675   -0.9249    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1506    2.2712   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724    3.2855   -1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1498    3.9061   -1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7198    2.3360    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9325   -0.2059   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  4 17  1  0  0  0  0
  4 30  1  0  0  0  0
  5 12  2  0  0  0  0
  6 20  1  0  0  0  0
  6 34  1  0  0  0  0
  7 22  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31161

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
2
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.16
10 0.05
11 0.08
12 0.47
13 0.03
14 -0.15
15 -0.14
16 0.08
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 -0.15
22 0.08
23 0.28
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.53
30 0.45
34 0.45
35 0.45
4 -0.53
5 -0.57
6 -0.53
7 -0.53
8 0.09
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
1 6 donor
1 7 donor
6 1 8 9 10 12 15 rings
6 13 18 19 20 21 22 rings
6 8 9 11 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
127

> <PUBCHEM_CONFORMER_ID>
000079B900000001

> <PUBCHEM_MMFF94_ENERGY>
79.6855

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.785

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18339346553428093234
10411042 1 17761214710464570523
10498660 4 18338233765165192281
10646746 165 18410576184559874078
11595378 159 17531235145991432336
12107183 9 18045208346402131818
12173636 292 18409727357225116471
12236239 1 17530964717997440158
12390115 104 18270413693589010953
12403259 415 18412263921665198081
12596602 18 16588313838086707880
12969540 114 18262503793937844453
13140716 1 17902238046046260923
13402501 40 18342455945972238880
13544592 145 18269848544823356894
14508225 48 18053651766933233127
15042514 8 18192156112712693051
15196674 1 18411139099947958574
17844677 252 18339087081015087696
200 152 16559034870020450226
20510252 161 18343024414858051819
20645477 56 18411422825381959410
20645477 70 17274834515146807926
21033648 29 18411972559758441304
21065198 57 18412263978185399674
21236236 1 18413390955939181491
21267235 1 18265342870299708995
21279426 13 18268997488337034830
21315764 268 18409161134348593564
21421861 104 17750222609822779186
21859007 373 17825932751038402740
22122407 14 15357704067518539285
23227448 37 18341893047220347484
23402539 116 18341327881027215975
23557571 272 18342465876078558396
23559900 14 18200595774909572310
283562 15 18410291437340836739
2916195 48 18412822495447735040
3004659 81 18336272237550173470
350125 39 18409735079961553105
3545911 37 18342179972932601552
4073 2 18260272988531002194
4214541 1 18412266142542734424
4371632 12 16196738246537428177
495365 180 17489860558251419826
5104073 3 18335986371908481499
5283173 99 18412262839581203520
6327066 14 18115581527281369861
633830 44 18128811954570826613
9709674 26 18343309197160462534
9981440 41 18259989241189603179

> <PUBCHEM_SHAPE_MULTIPOLES>
432.24
12.54
2.86
0.77
8.56
0.07
0.08
-6.46
0.85
-2.93
0.11
0.16
-0.23
1.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
963.286

> <PUBCHEM_SHAPE_VOLUME>
229.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
