187
  -OEChem-06042102273D

 26 25  0     0  0  0  0  0  0999 V2000
    1.4880   -0.6322    0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234    1.3199   -0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928   -0.0171   -0.0025 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9044   -0.8267    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148    0.8556   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853   -0.9624   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666    0.8650    1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808    0.1183    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437    0.0989   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280   -0.8193   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -1.4550    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924   -1.4893   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631    0.2385   -2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275    1.2568   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236    1.6946   -1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493   -1.5831    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3038   -0.3682   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170   -1.5838   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785    0.2479    2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472    1.6840    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743    1.2905    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952    0.7486   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009    0.7512    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8072   -1.4432   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223   -1.4387    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469   -0.2262   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  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 13  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
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
187

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
9
5
4
10
8
7
6
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.06
2 -0.57
3 -1.01
4 0.5
5 0.5
6 0.5
7 0.5
8 0.28
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 3 cation

> <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>
000000BB00000001

> <PUBCHEM_MMFF94_ENERGY>
26.7784

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18202005429956172344
12932764 1 18040152898826178066
14144814 61 18341894061186154498
14325111 11 18411138047638662602
14390081 3 17967807241168203093
15310529 11 17060345097781979727
18186145 218 18411703166835346586
190213 19 18131349700379823314
21028194 46 18334858324644649030
23402539 116 17703781510043434285
3248919 1 18060699472630265398
5084963 1 18334857242370717793
57812782 119 18259697917346057542

> <PUBCHEM_SHAPE_MULTIPOLES>
189.08
6.52
1.17
0.92
3.59
0.09
-0.01
-0.75
-0.02
-0.08
0
-0.76
0.28
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
343.947

> <PUBCHEM_SHAPE_VOLUME>
123.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
