47866
  -OEChem-04172423293D

 22 23  0     0  0  0  0  0  0999 V2000
    1.4479   -0.9179   -0.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -1.3710   -0.0209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0441    0.8882   -0.1718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904    0.4563    0.0856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373   -1.7619    0.2297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843    2.6531   -0.0659 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5729   -0.0479   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9794   -0.4635   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678    0.5910    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -0.4438   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702   -0.8479    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3271    1.2651   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    0.5517   -1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940   -0.1492   -0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164   -1.4344    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    0.3274    1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004    1.6162    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486   -1.9267   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -2.7539    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820   -1.4136    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144    3.3001   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352    2.9835    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  2  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47866

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.67
10 0.72
11 0.72
12 0.72
13 0.1
14 0.1
15 0.1
16 0.1
17 0.1
18 0.4
19 0.4
2 -0.62
20 0.4
21 0.4
22 0.4
3 -0.62
4 -0.62
5 -0.9
6 -0.9
7 0.07
8 -0.2
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 5 donor
1 6 donor
4 1 2 3 10 cation
4 2 4 5 11 cation
4 3 4 6 12 cation
6 2 3 4 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0000BAFA00000001

> <PUBCHEM_MMFF94_ENERGY>
37.0773

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.652

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18343016662705949664
10857977 72 18411977005075381434
12032990 46 18337677536941045243
12932764 1 17704065210013846086
13380535 76 18196085539098377917
14325111 11 18411418380565438246
15219456 202 17988087681951278598
16945 1 18409455773283547775
17844478 74 18343587364674173418
18380122 1 18131078133834843982
19973954 147 18412545401406296412
20510252 161 18342176674155093032
20645464 45 18059579048775031238
20871998 184 18272654558199559495
23402539 116 18343011233635413135
2748010 2 17831595171275120493
3248919 1 17312830368284551314
369184 2 18411979148327372010
6333449 129 18341328911887652693
81228 2 18336281062852924057

> <PUBCHEM_SHAPE_MULTIPOLES>
217.07
5.76
1.86
0.66
4.36
0.9
0.03
-1.05
0.61
-1.85
0.01
0.25
0.02
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
447.972

> <PUBCHEM_SHAPE_VOLUME>
114

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$