662
  -OEChem-06042102283D

 33 35  0     1  0  0  0  0  0999 V2000
   -0.0859    0.8697    0.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818   -1.6049    1.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680   -2.8724   -0.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265   -1.8012   -0.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3494    2.9360   -0.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2109    0.7055    0.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475   -0.2266   -0.4343 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2325   -1.5603    0.1936 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1368    0.0233   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -1.7606    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730   -0.5320   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444    0.7140    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641   -0.6144   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121    1.8792    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0149   -0.4243   -1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250    0.6996    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251    0.5552   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012    1.7988   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -0.1950   -1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    0.9288    0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    0.4814   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174   -0.2361   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609   -2.3923   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296    2.8502    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456   -0.9546   -2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603    1.0496    1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145   -0.7983    1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3081    0.4916   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0595   -0.5491   -1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    1.4547    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986   -2.5361   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2888    2.6960   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6683    0.3292   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  2  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  6 21  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 20  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
662

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
6
5
7
4
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 0.42
11 0.09
12 0.08
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.68
20 -0.15
21 0.08
24 0.15
25 0.15
26 0.15
27 0.4
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.45
32 0.45
33 0.45
4 -0.53
5 -0.53
6 -0.53
7 0.42
8 0.34
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
282

> <PUBCHEM_CONFORMER_ID>
0000029600000001

> <PUBCHEM_MMFF94_ENERGY>
60.2936

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.779

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18269255972775498338
10411042 1 17833833046890052843
10493431 412 18339932494225742633
10498660 4 18338794516258966253
10646746 165 18412543210777569268
11315181 36 17968376848975060884
12107183 9 18046616807891084578
12173636 292 18338795616023275901
12236239 1 17458622341831401992
12390115 104 18271538489831787321
12403259 415 18060415846017598456
12403814 3 17240197725296411661
12500047 106 18413107260316484518
12788726 201 17245290839298136218
12916748 109 18409172129322154195
13140716 1 17975138948449268499
13544592 145 18271818865291277358
14573314 32 18343305860038828308
14790565 3 17838345077517087849
15042514 8 18192998347056640011
15196674 1 18410856521106656614
15375358 24 18202284706183797774
16087824 20 18411697674838265277
16945 1 18336833090752205167
1813 80 16808399593780640306
18186145 218 18059863830697224800
19489759 90 18410572898767409388
200 152 15554453989749704226
20510252 161 18272371979658697465
20645477 56 18413111670878560780
20645477 70 16917079824073952686
21033648 29 17775273989580708888
21065201 7 18411700997935124738
21267235 1 18337396062275577403
21279426 13 18198910219083165094
22122407 14 15719401603014912965
23366157 5 17824263687612761082
23402539 116 18411975884094127220
23557571 272 18272936059061923176
23558518 356 18044661033928742832
23559900 14 18271811186190321830
25147074 1 18189881055466204243
2916195 48 18342733044577689656
3268164 11 18411409635806315365
34934 24 18263639581175912925
351380 180 18343300388234740020
4028521 119 18272652320379179553
4214541 1 18412263943509137244
474 4 17676212346539980302
495365 180 17489295361840191834
4990 188 18202567250549368796
5104073 3 18336831883491816970
5283173 99 18343021086416932048
69090 78 18130786789002240022
7364860 26 18051691036383154279
7808743 9 18337669715805878689
9709674 26 18272094919792640902
9981440 41 18334579031511819099

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
10.5
2.29
0.94
8.2
0.19
-0.05
-4.25
0.93
-3.31
-0.2
0.85
0.14
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
882.393

> <PUBCHEM_SHAPE_VOLUME>
210.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
