71587277
  -OEChem-10271502443D

 24 25  0     1  0  0  0  0  0999 V2000
   -0.9692    1.5821    0.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1966    1.0882   -0.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280    0.1350    0.2891 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0941   -1.2411   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376   -1.7003    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838   -0.6221    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    0.7411    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957    1.1387    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998   -0.6791   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7383    0.6553   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374    0.7286   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277   -1.8265   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263    0.0098    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -1.9933   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296   -1.1905   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496   -1.9440    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243   -2.6147   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304    2.1978    0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957    0.8271   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965    1.6017   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5645   -0.0623   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899   -1.7686    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065   -2.7819   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319   -1.8299   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71587277

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.23
11 0.71
12 0.14
18 0.15
2 -0.57
3 0.14
5 0.14
6 -0.14
7 0.08
8 -0.29
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
044455CD00000001

> <PUBCHEM_MMFF94_ENERGY>
11.9162

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.326

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18337669827326679439
12138202 97 18334284354026621103
12423570 1 17894913984002193781
12524768 44 18268997475072266047
12897270 3 18412824694275545342
12932764 1 17560515200589073846
13380535 21 18340215106651024035
13380535 76 18411132498462015755
13897977 150 18411415115899962220
14325111 11 18410011057036928152
15775835 57 18408045091480976260
16945 1 18339921511144605401
20201158 50 18342455915754064694
20871998 184 18201441423541289567
21501502 16 18409162195068242210
23235685 24 18408317778938924396
23402539 116 18411412943363714612
23402655 69 18269541776958274485
23463225 33 18262231128213123610
23552423 10 18334012778691181490
23559900 14 18343866624460738948
2748010 2 18195517319125379065
3312278 4 18413110571382802880
369184 2 15936407840458736680
5084963 1 18129384967505865810
528886 8 18411131429009553192
53812653 166 18343014502105200536
63268167 104 18340772546177066720
6333449 129 18412823603338092839
7364860 26 18197494022458520466

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.83
1.82
0.66
1.31
0.36
0
-0.51
0.72
-0.66
-0.01
0.13
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
502.271

> <PUBCHEM_SHAPE_VOLUME>
133

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
