25310830
  -OEChem-05042401023D

 26 26  0     0  0  0  0  0  0999 V2000
    4.0214    1.6392    0.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674    0.3743    0.1507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218   -0.0036   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779   -1.2485    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350    0.8676   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397   -0.7511   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529   -1.6222    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    0.4939   -0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9968   -0.5237    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5369    1.6687   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274   -1.1408   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007   -0.4860   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979    0.7323    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280   -1.9611    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321    1.8450   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -2.5956    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663    1.1835   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018   -1.4614    0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807   -0.7394    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0004   -0.0889    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009    2.4819    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283    1.7716   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6002    1.8138   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901   -2.0396   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127   -0.8001   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662    0.7946    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 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
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25310830

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 0.37
11 -0.18
12 -0.14
13 0.5
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.84
24 0.15
25 0.15
26 0.06
3 0.1
4 -0.15
5 -0.15
6 0.03
7 -0.15
8 -0.15
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0182366E00000002

> <PUBCHEM_MMFF94_ENERGY>
51.141

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411980230527404740
10857977 72 17967538960331038727
11031198 65 17418094330135745206
11132069 177 18186523194051475199
11543360 7 17131538492865658901
11769659 78 12468643845402814505
12119455 92 18060412491653304470
122479 349 18411697712137190400
12251169 10 18187081814609433188
14325111 11 18335424525977932311
15219456 202 18413107251562922062
15775835 57 17346313847424834344
16945 1 17530969068208584487
18175812 5 18411420579172190078
18186145 218 18059583446663319142
19026448 4 18272093755782429535
19026448 5 16845571985375210423
20528008 55 18410853256852163038
21501925 9 17967819383362476199
22485316 2 11674884411068124082
22959321 60 18410011039498499473
23532345 42 18041002859900511356
23559900 14 18188497865527631686
2748010 2 17825673248797717759
449060 50 18343023323846661424
53812653 166 18335139735133371309
69090 78 18343863333740629183
7364860 26 18048875191346899682
90316 7 16950556649629671917

> <PUBCHEM_SHAPE_MULTIPOLES>
256.68
7.08
1.63
0.89
0.08
0.14
-0.01
2.41
-1.81
-0.06
-0.1
-0.18
0.08
0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
525.858

> <PUBCHEM_SHAPE_VOLUME>
149.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$