25180933
  -OEChem-04182423443D

 30 31  0     0  0  0  0  0  0999 V2000
    4.9960    0.0471    0.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9895   -0.1009   -0.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9539    2.3032   -0.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412   -0.0274   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100    0.0515   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2703   -1.1621    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319   -1.1815    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6293   -0.0774   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -0.3923   -1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778    0.3125    1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928   -0.4174   -1.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9717    0.2875    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710    1.2099   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222   -2.3760    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480    1.2418   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112    0.0001   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    0.0233   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6800    0.2581    0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807   -2.1118    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387   -0.6596   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785    0.5994    1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3996   -0.7022   -2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4816    0.5632    1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    2.1592   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7881   -2.4912   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239   -3.2886    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7360   -2.2865    1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7518    0.1842    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4809    1.2973    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4656   -0.4424    1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 17  3  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25180933

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 -0.14
14 0.14
15 0.71
16 -0.07
17 -0.06
18 0.28
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.57
4 0.07
5 0.06
6 -0.06
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 1 5 6 7 13 15 rings
6 4 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
01803B0500000001

> <PUBCHEM_MMFF94_ENERGY>
48.1361

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18343018934353181149
10912923 1 18060420226551664307
11287383 113 18113337539379452147
12107183 9 17623861118997054323
12236239 1 18202001032257697303
12403259 415 17676200252065081951
12596602 18 18410578401063731731
12616971 3 18272925016447966903
12916748 109 16443061698973698253
13167372 99 18270967843159867065
13167823 11 18343579637959812870
13533116 47 18411981343224641034
13760787 5 18341887493859288783
13955234 65 18408597072773648362
1420 363 16950285100780947427
14341114 176 18260270745998650845
14386348 63 17312823775124526155
17834072 33 18272086119077272127
17844677 252 18261395507391182493
19433438 28 17676201347171050541
19489759 90 15195286417782638595
200 152 18412258420107133665
20281389 69 17989205937169840289
20645477 70 18334290938475560946
21033648 29 17822837758575750453
21267235 1 18339083692591774774
220451 1 18343585165703827863
2297311 6 16226052154663083167
2303208 19 17458070339443942771
23081809 10 17988921184995536183
23175994 123 17676490549305863613
23402539 116 16271919407750397901
23536379 177 18411419497346619185
23557571 272 16298668270248011143
23559900 14 16081381760190834734
239999 70 17458346343017238690
29717793 49 17704078386968164252
300161 21 17988918994008489540
3004659 81 17918280827123106934
34797466 226 16298680429384757134
3545911 37 18187366558140561268
4073 2 18041566952289230394
5104073 3 18130781308645309939
522135 26 18410011035931265870
5281201 14 17968093093244129036
542803 24 18131351920935950669
573450 72 17561359565257827375
6025842 7 18410013243697683870
8272917 22 18343304751921811974
90127 26 17894911797790019476
9971528 1 17894632556523272796

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
15.78
1.52
0.99
7.61
0.01
-0.1
0.47
1.99
-3.86
0.05
1.31
0.07
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
752.16

> <PUBCHEM_SHAPE_VOLUME>
195.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$