10103216
  -OEChem-04192418553D

 20 20  0     0  0  0  0  0  0999 V2000
    2.9890    0.3907   -0.0898 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    0.3373    0.9300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821   -0.2543   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9659   -0.5855   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796   -1.2599    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454    1.0609   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403   -0.9503    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061    1.3705   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036    0.3649    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362   -0.4743    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -1.6131   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0678   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299   -2.2883    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330    1.8536   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611   -1.7332    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667    2.3947   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8850    0.6059    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9602   -1.1697    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038    0.8600    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507   -0.6225    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10103216

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
2
8
3
4
5
7
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.5
10 0.33
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.06
19 0.36
2 -0.67
20 0.36
3 -0.14
4 0.2
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
009A29B000000001

> <PUBCHEM_MMFF94_ENERGY>
24.4496

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18409175423762361349
12251169 10 18333731329721482504
12897270 3 10159693582027185916
12932764 1 18059864938999481310
13024252 1 13551188871007204605
14390081 3 17988645155430805653
16945 1 18189071857783565263
17846911 113 18341328912056626721
20645464 45 18273219664031293406
20653085 51 16055209964697905257
20871998 184 18270972348538407935
21040471 1 17973745583717009383
23402539 116 18340759421374422527
23403322 49 11675141645835381704
23552423 10 17463716516404634213
2748010 2 17901403199072124807
369184 2 18335139765361724663
75552 356 18261115200708619731

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
5.22
1.28
0.9
4.48
0.06
-0.03
0.78
1.9
-0.77
-0.02
0.25
-0.03
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
398.518

> <PUBCHEM_SHAPE_VOLUME>
113.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$