70556697
  -OEChem-04162408143D

 25 25  0     1  0  0  0  0  0999 V2000
   -4.3103    0.8132   -0.3625 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3007    1.8374   -0.7834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252    0.3915    1.0903 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137   -0.3825   -0.2344 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2405   -1.1011    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003    1.1390    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877   -0.9893    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707   -0.6391    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171   -1.2760   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135   -0.8261   -0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896    0.8011    0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7165    0.2318   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970   -0.5631   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535   -0.9499    1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992   -2.1852    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251    1.5643   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4865    1.3482    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9759   -0.7990    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -0.5781   -0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762   -2.0738   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -2.0991   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184    1.6767   -1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128    2.8417   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8200   -1.3080   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232    1.6299    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  2  0  0  0  0
  3 11  1  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 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70556697

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
21
23
24
2
16
25
8
9
13
22
20
12
17
15
4
10
19
14
3
6
7
11
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.18
10 -0.15
11 0.16
12 0.18
2 -0.99
21 0.15
22 0.36
23 0.36
24 0.15
25 0.15
3 -0.62
5 0.14
6 0.27
8 0.17
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
04349C1900000001

> <PUBCHEM_MMFF94_ENERGY>
19.3947

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 16988565744468197497
10857977 72 14490194903577872991
12897270 3 17632018658020130012
12932764 1 16805593772448467210
14115302 16 17989201538490189630
14252887 29 12319450008802208086
14897335 6 18340485664153080216
14911166 2 17632282446743534941
14993402 34 18342456997890644519
15342168 16 17605003682863785372
15775835 57 18409452517783045388
18186145 218 18114453509279890263
20201158 50 15410891851363818134
20645464 45 16298663992465501304
20645476 183 18341041948222826055
20653085 51 18333169474731494595
20711985 344 14691478060647527010
20871999 31 17702656808559302007
21119208 17 18271523113336813710
22485316 2 10375865269193438509
23402539 116 17274528824521827069
23402655 69 18412827979989122788
23552423 10 18272369728674354142
23557571 272 16700599311273507026
23559900 14 17418083318277773226
2748010 2 17415252182935878811
63268167 104 18409452513699048480
9939556 21 18413385449548482590

> <PUBCHEM_SHAPE_MULTIPOLES>
238.86
6.75
1.5
0.94
0.57
0.3
-0.05
1.81
1.27
-0.88
0.25
0.13
0.05
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
470.292

> <PUBCHEM_SHAPE_VOLUME>
143.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$