12790103
  -OEChem-12282223183D

 23 23  0     0  0  0  0  0  0999 V2000
    0.5782   -1.5871    0.1789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825    0.7074    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053   -0.2567    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253    0.1436    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4873    0.2787   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.1606    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606   -1.0818   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9915    0.3458   -0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    1.2553   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022   -1.9659   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006    1.0351    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232   -0.6511    1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623    2.4451    1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    2.4163   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303    2.8059   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647   -1.4553   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064   -0.5760   -1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280    0.6267   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479    1.1299   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978    1.8388   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779    0.7482   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522    1.9276    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622   -3.0373   -0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  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  9  1  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 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12790103

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 0.16
16 0.15
2 -0.14
23 0.15
3 0.17
4 0.14
5 -0.14
6 0.14
7 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00C3295700000003

> <PUBCHEM_MMFF94_ENERGY>
24.3698

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18337662126772129687
12423570 1 16525793614229718719
12716758 59 18412548716983606574
161256 15 17762342813250662201
16945 1 18266170811060612091
18185500 45 18409721855076448451
193761 8 17906449183980393849
21040471 1 18339071610157525307
22802520 49 18058187062986269966
23235685 24 18410289168758976869
23402655 69 18124295140120793085
23552423 10 17756984876008867364
23559900 14 18343867702550121964
241688 4 16176783819958309331
2748010 2 17617371123013214631
5084963 1 17987519393142349163
528886 8 18411132507067599369

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
3.42
2.04
0.73
1.34
0.03
0.04
-0.69
0.69
-0.72
-0.09
0.24
-0.04
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
408.69

> <PUBCHEM_SHAPE_VOLUME>
118.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$