136843
  -OEChem-04192417183D

 25 26  0     0  0  0  0  0  0999 V2000
   -2.5586   -1.9000    0.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240    2.5746    0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070    0.3301    0.2117 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -0.3332   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150   -0.3497    1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671   -0.6878   -1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162    0.2578    1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572    0.0554   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4288   -1.3693   -0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425    1.0456   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -1.0256    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859    1.4021   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786   -1.3816    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490    0.1955    1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -0.4172   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597   -1.7667   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576   -0.2152    1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742    1.3274    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2592    1.0271   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9966   -0.5067   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239   -2.3602   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035   -1.4493   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    1.0705   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551    1.8385   -0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055    0.5672    0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
136843

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.06
11 0.57
12 0.57
2 -0.57
25 0.37
3 -0.49
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
5 4 5 6 7 8 rings
6 3 4 9 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>
2

> <PUBCHEM_CONFORMER_ID>
0002168B00000001

> <PUBCHEM_MMFF94_ENERGY>
28.3149

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.38

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340202002568627915
12423570 1 10174724915528456494
12716758 59 18268151950693640822
12932764 1 17704068512764620974
13380536 127 18261106379162201064
13839132 238 18198622133930330436
15219456 202 17988924453476295246
16945 1 18409168787821598204
17844478 74 18202007663318099746
18380122 1 18130785711134013142
20871998 184 18343586256615004071
21040471 1 18121781621161326965
21501502 16 18268990873734009806
21922407 69 17313380089501181240
21930827 45 18269554936062614872
22802520 49 18129673976034620342
23236772 104 17967820474110245552
23559900 14 17911805670531415942
25610 171 18341032086645104921
2748010 2 18269843007998342199
369184 2 16877936122902242988
5084963 1 18202291307284969230
528862 383 17615965951437035869
54338 74 18186795915636929701
81228 2 18409731742502704945

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
3.73
1.86
1.04
1.11
0.69
0.12
-0.45
0.46
-1.7
-0.08
0.58
-0.08
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
482.374

> <PUBCHEM_SHAPE_VOLUME>
130.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$