NMPC 436-5,6-Dimethoxybenzimidazole (675)
  -OEChem-11112300443D

 21 22  0     0  0  0  0  0  0999 V2000
    2.1798    1.1192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331   -1.1027   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8674    0.7216    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114    0.6879    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4837   -0.7085    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303    1.4373    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -1.4060    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148    1.4212   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548   -1.4953   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567   -0.0057   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3333    2.5219    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390   -2.4912    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5134    2.0739    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965    1.1751    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695    2.5073   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965    1.1743   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645   -2.5744    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470   -1.2727    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459   -1.2738   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0362    0.0437   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
675

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.03
10 0.14
11 0.04
12 0.15
13 0.15
14 0.27
2 -0.57
21 0.15
3 -0.15
4 -0.14
5 -0.14
6 0.23
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
3 1 2 11 cation
5 1 2 3 6 11 rings
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
000002A300000001

> <PUBCHEM_MMFF94_ENERGY>
20.8664

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.404

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339913926232302378
11206711 2 18409448132763568845
12423570 1 16837389222299101783
12897270 3 18410572915720490278
13380535 76 18339919295358309503
14325111 11 18410575080415772768
15775835 57 18334582295617865420
16945 1 18194402195175158180
193761 8 15384438018121560837
19973954 147 18410857680647495780
20871998 184 18201722881359100135
21040471 1 18410575046061250688
21501502 16 18409730668328162796
23235685 24 18268142076463769409
23402655 69 18197483053412720909
23552423 10 18260551129858437422
23559900 14 18271247119830383054
241688 4 18408321098874778481
2748010 2 18411699893664065765
369184 2 18411135839914585819
5084963 1 18272373113076499699
528886 8 18339073800617252561
6333449 129 18412822482367459333

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
4.2
1.75
0.6
0.38
0.02
0
0.02
0
-0.82
0
-0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.994

> <PUBCHEM_SHAPE_VOLUME>
121.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
