192599
  -OEChem-04232407203D

 28 29  0     1  0  0  0  0  0999 V2000
    2.4939   -1.5423    0.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4395   -0.7782    0.0233 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    0.6772   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814   -0.2888   -0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543    0.0366   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425    0.7287    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -0.6464   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705   -0.4233    0.4088 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5715   -0.7254    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -0.9951   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833    1.7086   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490    1.3799   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201    0.8686    1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966    0.4765   -1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254   -1.2237   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    0.9600   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438    1.4284    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778   -1.2254    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267   -1.1060    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738   -0.8285    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302   -2.0371   -0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    2.7455   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663    2.1814   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8300    0.7802    2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287    1.7230    0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480    1.0964    1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405   -0.0353   -0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0260   -0.8437    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
192599

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 -0.15
12 -0.15
2 -0.99
21 0.15
22 0.15
23 0.15
27 0.36
28 0.36
3 -0.14
4 0.14
5 -0.14
6 0.14
7 0.08
8 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 2 donor
5 1 3 6 7 9 rings
6 3 5 7 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0002F05700000002

> <PUBCHEM_MMFF94_ENERGY>
27.4795

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.474

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409729573111554390
10980938 120 18411985775461896796
11471102 20 18335696169610894284
11471102 22 18334303075493613185
11543360 7 14779559967234551454
12032990 46 18335700499317886070
12251169 10 18342739641293690383
13296908 3 18041273283815593140
13581323 91 17060338543719784903
13705890 14 15140680259183683066
14144814 61 18342176665528111353
14251717 144 18408321111854755527
14252887 29 18412549794888879890
15309172 13 18343014493204178902
15375462 478 18131071541444977765
15501101 241 18333731338090046716
15775835 57 17632302280538621721
16945 1 18337099151112253324
17844478 74 17967248680708366228
200 152 18200864163342082207
20201158 50 18040154024065541675
20279233 1 17240481424913174547
20281407 28 17385726893720316835
20559304 39 18201164337878652361
20645477 70 18262223444121382119
20871998 22 18340491041315199358
21501925 9 18409727378615296665
22445834 79 18342457045319900979
22485316 2 17821723949043634475
23463225 33 18410012130509785404
23557571 272 15792000178195301508
23559900 14 8502078709343878602
2748010 2 18122611774389855820
4047638 21 12535632686546995927

> <PUBCHEM_SHAPE_MULTIPOLES>
256.68
6.59
1.48
0.89
3.05
0.25
-0.09
-1.36
-1.78
-0.52
0.03
0.43
0.09
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
541.841

> <PUBCHEM_SHAPE_VOLUME>
146.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$