7608
  -OEChem-04262410233D

 29 29  0     1  0  0  0  0  0999 V2000
   -2.0420    0.6247    0.7352 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259   -0.1889    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -0.9862    0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699    0.6355   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807   -1.0656    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    0.0112    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    1.0617   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6506   -0.2752   -0.3496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8104   -1.2259   -0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077    1.4088    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139    0.4844    1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050   -1.8301   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691   -1.3865    1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274    1.5026   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806    0.0255   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788   -1.6958    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466   -1.7561   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193   -0.4838    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855    0.4892    1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6870    2.0465   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177    1.1371   -1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454    0.3048   -1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598   -0.7202   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1631   -1.7328    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928   -2.0045   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2423    0.0949    1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383    2.2128    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329    0.8250    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0857    1.8875   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  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 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7608

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
2
17
3
16
5
14
15
4
13
11
10
7
8
6
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
10 0.27
26 0.36
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
5 2 3 4 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001DB800000001

> <PUBCHEM_MMFF94_ENERGY>
10.8703

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17313097579685259086
12162725 195 18409727395631668060
12932741 1 16056878048080024043
12932764 1 18341902912733943312
14144814 61 18260263066359631722
14325111 11 18411699893706348074
14390081 3 18271806851756014640
14897335 6 18270677563568251383
15775835 57 18410579474241332073
17844478 74 16081089251189777204
20279233 1 15769772450832814598
20653085 51 18341066158594160104
20711983 171 18343587338777879533
20715346 28 15213018271256655982
23402539 116 18058998596935536551
23552423 10 18339642239544666031
29004967 10 16443061690752762226
3248919 1 18260263079234185586
5084963 1 18187352268399395007
8030462 33 18410572932889933342

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
5.57
1.38
0.9
0.84
0.08
0.05
1.1
-0.29
0.62
0.02
-0.03
0.05
-0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
382.162

> <PUBCHEM_SHAPE_VOLUME>
125.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$