67498908
  -OEChem-04262409183D

 18 18  0     1  0  0  0  0  0999 V2000
   -0.2129    2.5299    0.6379 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386   -1.3947   -0.0723 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321    0.3783   -1.4436 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686   -0.1136    0.6320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0740   -0.1654    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383   -1.3922    1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465    0.9847    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818    0.8656   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965   -0.3824   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412   -1.4713   -0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    0.1611   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258    0.6802    1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192   -2.2661    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699   -1.2794    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076   -1.6105    2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332    1.7350   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342   -0.4991   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935   -2.4664   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67498908

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 0.16
11 0.36
16 0.15
17 0.15
18 0.15
2 -0.62
3 -0.56
4 0.34
5 0.17
7 0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 6 hydrophobe
6 2 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0405F39C00000001

> <PUBCHEM_MMFF94_ENERGY>
22.8105

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18338783585930708125
12423570 1 17196282358762051226
12524768 44 17988350585188499825
12897270 3 18343310283596680244
15310529 11 17530962467075699053
15775835 57 18040724640567261036
161256 15 17906732862422825491
16945 1 18262229031978776785
18185500 45 18335409166979625091
20645476 183 18186520999175870847
20645477 70 17551778644979212335
20653085 51 16734096839378182357
20711985 344 18059582321355741337
21040471 1 17839174117483150233
22802520 49 17845389768484273094
228727 97 18334871527511247484
23211744 25 18044659947264749504
23552423 10 18047741878563140397
2748010 2 17761200416807147191
29004967 10 15554153839801659514
4369600 1 18339640152342988794
5084963 1 17896872153991751090
53812653 8 18267313027579997185

> <PUBCHEM_SHAPE_MULTIPOLES>
218.28
3.74
1.98
1.08
0.61
0.94
-0.06
-0.62
-1.13
-0.49
0.47
0.88
-0.07
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
440.872

> <PUBCHEM_SHAPE_VOLUME>
125.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$