89415438
  -OEChem-12282221333D

 27 28  0     0  0  0  0  0  0999 V2000
   -0.2748    0.8841    0.3835 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194   -2.0791    0.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    0.5819    0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4591   -0.0683   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430   -0.0274    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8802   -0.3437    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573    0.6716   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562    2.1354    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723    2.0362   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7401   -0.9530   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747   -1.3968    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418   -0.0378   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002   -1.4031   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204   -0.0729    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702    1.5175    1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005   -1.0063   -0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944    0.5915   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513   -1.0255    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3437    0.5891    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020    2.9923    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    2.8582   -0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8159   -0.2794   -1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3211   -1.9039   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514   -1.1426   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692   -1.9679    0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422    0.4441   -0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815   -2.0154   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
89415438

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
10
2
4
6
8
3
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.05
11 0.16
12 -0.15
13 0.16
2 -0.62
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
3 0.26
5 -0.15
8 -0.3
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 10 hydrophobe
1 2 acceptor
5 1 5 7 8 9 rings
6 2 5 7 11 12 13 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>
05545F0E00000001

> <PUBCHEM_MMFF94_ENERGY>
15.0045

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.469

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18336264625881161485
11578080 2 17845069840951030081
11769659 78 18271243820198104235
11806522 49 18342175578875083216
12251169 10 10447930577161428613
14251717 144 18409728491022551263
14576447 43 18341891922060572975
15477762 27 18410574006832100463
15757776 16 18408885118190679658
16945 1 18262256459814210280
18186145 218 17603581937731458265
19422 9 18202007655202749771
20201158 50 18260552225154284371
20645477 70 18411697721091368951
20671657 53 18410856529849305749
20708731 107 18335142045894621357
20871998 22 18199192789002346350
21256008 61 18412263947408251255
21501925 9 18411411804617125936
21634736 98 18198622318598262559
221490 88 18191312773997667851
2255824 54 18339928237179649885
23402539 116 18337951165313115030
23402655 69 18408602548493096509
2748010 2 18119815703456715644
449060 23 18059025972782722454
581208 293 18339076094203739001
6338986 31 18046053865905267682
7364860 26 18200310042950215512
94968 8 18411419518346955231

> <PUBCHEM_SHAPE_MULTIPOLES>
257.57
6.52
2.07
0.8
8.66
0.33
0.01
-2.98
1.7
-1.42
0.01
0.29
-0.02
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
542.517

> <PUBCHEM_SHAPE_VOLUME>
146.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$