69582196
  -OEChem-04232422303D

 24 24  0     0  0  0  0  0  0999 V2000
   -2.1122   -2.3728   -0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4523    1.3529   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044    0.7009    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    0.0100    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794    0.1080   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862   -0.7492   -1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -0.7504    1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    1.3807    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245   -1.0539   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606   -0.9301   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972    1.4337   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400    0.3338   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1556    0.5365    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0806   -0.7983   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6193   -1.7811   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377   -0.2528   -2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800   -0.7993    1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365   -0.2551    2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191   -1.7824    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180    1.2654    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583    1.9701   -0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577    1.9692    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868   -2.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848    2.4486   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  5  2  0  0  0  0
  2 11  1  0  0  0  0
  3 13  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69582196

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.18
10 0.18
11 0.16
12 0.07
13 0.48
2 -0.62
23 0.15
24 0.15
3 -0.56
4 0.14
5 0.17
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0425BD7400000001

> <PUBCHEM_MMFF94_ENERGY>
32.9897

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408879620701021896
11132069 177 18413102866269431145
12032990 46 18412272722416879079
12251169 10 18335973195433964058
12382932 28 18341894125272995442
12932764 1 17822286886027608494
13214271 11 18199743812042479228
13296908 3 18341336685905240902
13380535 76 18341610395776447639
13538477 17 18259982678125847474
14144814 61 18408604738525471257
14325111 11 18410856576993887969
14911166 2 18411987927129729613
14993402 34 18408888417047264573
15219456 202 18130514118982578294
15669948 3 18338794619132219246
15775835 57 18187083962040177784
16945 1 18338516343874157700
17846911 113 18341886364404287041
18186145 218 18340487764197136581
18522853 295 18410013191519727234
19026448 4 15841545267449322413
19026448 5 15791738494522932945
193761 8 17906172102897697221
20201158 50 18130794425670227206
20279233 1 17988926678010995694
20559304 39 18188204283043063482
20645476 183 17531827816770434358
20645477 70 17346324760683513670
20715346 28 17917715755028761622
20871998 184 18129384963353661247
21501502 16 18265047118645419405
2334 1 18194401332071328537
23402539 116 18271511014593373581
23402655 69 18195793087130108829
23463225 33 18334007259700319818
23552423 10 18043532926308197572
23557571 272 18198634413405197694
23559900 14 18343025484885098622
2748010 2 18267865171426947469
3248919 1 17989207044775146818
369184 2 18114175341612438432
528886 8 18412541020154305379
69090 78 18343295968597438991
7364860 26 18411697648208728578

> <PUBCHEM_SHAPE_MULTIPOLES>
259.44
6.14
1.82
0.86
1.35
0.57
0
-0.75
0
0.73
0
-0.75
0.21
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
526.48

> <PUBCHEM_SHAPE_VOLUME>
152.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$