6426709
  -OEChem-06042102463D

 24 24  0     1  0  0  0  0  0999 V2000
   -0.1612   -1.3748    1.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791    1.4188    0.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894    0.3898    0.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153   -0.8461    0.2382 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -0.5697   -0.9344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588   -0.5170   -0.7183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6765    0.9839   -0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348    1.4659    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359    0.3503    1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408   -0.8794   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034   -0.7992   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269    0.3775    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877   -1.0898   -1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005    1.1974   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420    1.5282   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685    2.4240    0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922    1.5942   -0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628    0.4540    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129    0.3312    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -1.6509    0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438   -0.1571   -1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572   -0.9871   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595   -1.6702    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    2.1708    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6426709

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
26
18
24
7
8
21
15
13
3
19
23
14
22
25
16
27
11
2
20
17
4
6
5
9
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.57
11 0.36
12 0.66
2 -0.65
20 0.36
21 0.37
24 0.5
3 -0.57
4 -0.9
5 -0.73
6 0.33
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
3 2 3 12 anion
5 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0062105500000001

> <PUBCHEM_MMFF94_ENERGY>
13.5601

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.653

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17677068879462915709
11127187 94 10663813075141470105
11769659 78 11963681052951384649
12162725 195 18341890835470490812
124424 183 18262507114084317348
12696612 119 18335427901706448972
12897270 3 11095885969011629478
12932764 1 18338242574121946126
14390081 3 18341332201964372845
14577589 140 11458419133339442025
15310529 11 16845576392038036407
15775835 57 18334011657630773361
17834069 15 18187357688969706956
18186145 218 17988934322899808366
19973954 147 18341898497533995332
20281407 28 8070033272275800604
20645464 45 18409732841692533935
20645476 183 15123785171795633717
20653085 51 18060148621420355830
20711985 344 10951506859195502815
20871999 31 12247673868577403641
21028194 46 18341332270610080872
21293036 1 13614516355347030037
23402539 116 18267855250285161263
305870 269 18261668160605287322
3248919 1 17060336267123672855
369184 2 18335420162354450079
5084963 1 18113910337782664567
528716 315 11815612021035672400

> <PUBCHEM_SHAPE_MULTIPOLES>
219.38
5.59
1.39
1.01
3.2
0.18
0
1.74
1.05
-0.25
0.07
-0.32
-0.06
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
438.411

> <PUBCHEM_SHAPE_VOLUME>
129.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
