3675
  -OEChem-04242409033D

 22 22  0     0  0  0  0  0  0999 V2000
    3.3545   -0.0187    0.2822 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    0.0116   -0.8405 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643    0.0023    0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414    0.0008    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9824    0.0068   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008    1.2082    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967   -1.2079    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153    1.2071   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113   -1.2089   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705   -0.0014   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261    0.8745    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -0.8741    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    0.8990   -0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034   -0.8683   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    2.1565    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935   -2.1554    0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262    0.7975    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286    2.1472   -0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9214   -2.1498   -0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0938   -0.0022   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    0.9244   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940   -0.0765   -0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3675

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
5
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.63
10 -0.15
15 0.15
16 0.15
17 0.36
18 0.15
19 0.15
2 -0.72
20 0.15
21 0.36
22 0.36
3 0.14
4 -0.14
5 0.27
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 donor
6 4 6 7 8 9 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>
1

> <PUBCHEM_CONFORMER_ID>
00000E5B00000001

> <PUBCHEM_MMFF94_ENERGY>
16.6008

> <PUBCHEM_FEATURE_SELFOVERLAP>
16.548

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18412256255248522403
12897270 3 18412539924911245098
12932764 1 18410851066608713994
13024252 1 17458347450907713435
14325111 11 18336262353817075162
14993402 34 18113330916808920229
15775835 57 17749388126707806100
20201158 50 17846781797423433830
21040471 1 18195225742902312705
21061003 4 16845578642315933082
23552423 10 18188762993584130121
23559900 14 18272927199156191594
2748010 2 17977645822128072835
528716 315 18335143110930271166

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
5.89
1.21
0.83
6.48
0
-0.03
0
1.82
-1.02
0.01
0.25
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
392.101

> <PUBCHEM_SHAPE_VOLUME>
114.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
