199
  -OEChem-06042102283D

 23 22  0     0  0  0  0  0  0999 V2000
    1.1021   -0.1467   -0.3306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359   -1.0376    0.3871 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050   -1.4693   -0.2978 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643    0.5968    0.6514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762    1.1439   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095    0.0369    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780    1.1289    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743    0.0465   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464   -0.2996    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160    2.1205   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154    1.0244   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3758   -0.9422   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582    0.1486    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040    1.9582   -0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122    1.2852    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354    1.0041    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -0.0523   -1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0146   -0.9583    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130   -0.9453    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333   -2.2281   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776   -1.6091   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    0.3671    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397    1.5114    0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
199

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
40
5
32
48
34
3
49
30
41
31
39
11
46
10
33
28
42
9
45
23
37
43
25
36
13
35
38
44
19
4
18
2
20
21
12
29
27
7
16
26
15
47
17
14
8
6
24
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.7
18 0.36
19 0.36
2 -0.99
20 0.4
21 0.4
22 0.4
23 0.4
3 -0.85
4 -0.85
7 0.25
8 0.27
9 0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 cation
1 2 donor
1 3 donor
1 4 donor
4 1 3 4 9 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
000000C700000001

> <PUBCHEM_MMFF94_ENERGY>
10.4551

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.428

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18334292076230223349
12932764 1 17060044948113606928
14325111 11 18412543189097043453
177051 138 18410857650672454023
20201158 50 18333169474789685987
20281407 28 18335424556079581041
20645477 70 18129934581723178415
20653085 51 9007050292506471997
22485316 2 18410288116855830319
3248919 1 14634872994199077048

> <PUBCHEM_SHAPE_MULTIPOLES>
165.29
6.59
1.25
0.69
2.41
0.07
0.01
2.65
0.68
-0.23
-0.06
-0.04
-0.03
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
298.23

> <PUBCHEM_SHAPE_VOLUME>
102.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
