7119
  -OEChem-09042104573D

 22 23  0     0  0  0  0  0  0999 V2000
   -3.0453   -0.8132    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233   -0.6316    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116    0.7710    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823   -1.1491    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111    1.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -0.2961    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7461   -1.4752   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170    1.2887   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012    1.0833    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0360   -0.9436   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1287    0.1152   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8445   -2.2255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887    2.6961   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252   -2.5565   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854    2.3636   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4132    1.8025    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8959   -1.6071   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256    0.8490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0549   -0.4690   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1355    0.7252   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1365    0.7256    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  2  0  0  0  0
  4 13  1  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7119

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 -0.15
12 0.28
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
4 -0.15
5 -0.15
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 3 4 5 6 9 rings
6 2 3 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00001BCF00000001

> <PUBCHEM_MMFF94_ENERGY>
42.9846

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.249

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408318882529014577
10219947 1 18342460348123429839
10608611 8 18408879624996346293
11132069 177 18341606040273044362
11471102 20 18410288116602590381
12032990 46 18409736157423195003
13380535 76 18410292540414026674
14144814 61 18412546496290303401
14251717 144 18412821413026286215
14325111 11 18410575084747682817
14993402 34 18131068259826200367
15536298 74 18344146990565565480
15775835 57 18200877378260106372
16945 1 18410856581373134372
17844478 74 18040437685402060997
18186145 218 17894627041779898607
193761 8 17762056540858798375
20201158 50 18408041809899303747
20645477 70 18411415077678065847
20871998 22 18126851499795791686
21501502 16 18338802186969985872
21501925 9 18337097982923372850
23402539 116 18343008995640583446
23402655 69 18341043047908137453
23463225 33 18409730646879726100
23552423 10 18261115136526690398
2748010 2 18266736883507868844
449060 62 18412830213224254560
5084963 1 18343301440190458872
528886 8 18411695530162039282
53812653 166 18200025274060558624
581208 293 18340481261489815872
63268167 104 18412548738300246225
7364860 26 18271807960485532208
8809292 202 18187652426473638355

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
5.57
1.6
0.61
3.03
0.15
0
-0.54
0
-0.46
0
-0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
525.102

> <PUBCHEM_SHAPE_VOLUME>
132.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$