572983
  -OEChem-06191305183D

 24 25  0     1  0  0  0  0  0999 V2000
   -0.3378    1.5283   -0.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6551   -2.1737   -0.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840   -1.5376    0.1145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493    1.1634    0.3535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2424    0.1129   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106    0.6691   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634   -0.7128    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116   -1.2732   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940    2.4323    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556    1.3177   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830   -1.4005    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491    0.6186   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -0.7446    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513    0.8233    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411    0.2426   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277    0.1590   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581    3.2105    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944    2.8389   -0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482    2.2434    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931   -2.5146    0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974    2.3898   -0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -2.4749    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997    1.1387   -0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351   -1.3022    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
572983

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
2 -0.57
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.55
4 0.28
5 0.06
6 0.08
7 0.12
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
6 6 7 10 11 12 13 rings
7 1 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0008BE3700000001

> <PUBCHEM_MMFF94_ENERGY>
45.1086

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.381

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18122343475898022692
12382932 28 18341046307582560712
12491281 212 18336554832568699976
13380535 21 18339936904586904134
13380535 76 18198056984995604805
14325111 11 18410856525617992616
15442244 35 18265610988123022130
15775835 57 18263652770608911784
15906896 17 18130219355556408597
16945 1 18264767653992984620
193761 8 18410576167000112260
19973954 147 18410856572735759526
20510252 161 18271527601651556344
20871998 184 18202284723131779351
21501502 16 18408886226677071570
22802520 49 18057902267873362470
2334 1 18409167735760351998
23552423 10 18260267481728436862
23559900 14 18127413355244728654
2748010 2 18410291432196004134
3312278 4 18336263560623913375
353137 74 18261947556706712498
528886 8 18266172834011236152

> <PUBCHEM_SHAPE_MULTIPOLES>
250.81
4.67
2.34
0.66
1.39
0.03
0
-0.23
-0.13
-1.66
-0.15
-0.05
-0.06
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
533.857

> <PUBCHEM_SHAPE_VOLUME>
137.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$