70700084
  -OEChem-05082413343D

 33 34  0     1  0  0  0  0  0999 V2000
    1.8544   -2.5272    0.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544   -0.9623    1.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -0.3054   -0.5728 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4661   -0.3410   -0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    1.0535   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251    0.5427   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960   -0.7874   -1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5058    1.9151    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076   -1.2679    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003    1.5974    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    1.4070   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8736    0.2352   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -0.0292    1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311    0.2104   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426   -0.3186    1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9945   -0.0789   -1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6002   -0.3434    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544   -0.0020   -2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0821   -1.3688   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925   -1.7168   -2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391   -0.9899   -1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946   -0.0399   -2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065    2.8798    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155    2.2641    1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4679    0.6352    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699    2.3523    0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    1.5167   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -0.0197    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776    0.4182   -2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   -3.1679    0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3141   -0.5257    2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5847   -0.0974   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6617   -0.5688    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 30  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70700084

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.65
10 -0.15
11 0.14
12 0.03
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
23 0.15
24 0.15
28 0.15
29 0.15
3 0.2
30 0.5
31 0.15
32 0.15
33 0.15
4 0.14
5 -0.28
6 -0.17
8 -0.15
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 9 anion
6 12 13 14 15 16 17 rings
6 3 4 5 6 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0436CC3400000002

> <PUBCHEM_MMFF94_ENERGY>
47.9485

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.428

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18273214218070868756
12236239 1 17274829081870603541
12553582 1 18341901740424259751
12616999 72 17313116258165895582
12707595 3 18411705361278843799
12932764 1 18334859428720139799
13296908 3 18272371919334080269
13705890 14 17313106336654064166
14144814 61 17703793634815407325
14252887 29 18130797762696175188
14289901 80 18040998487998545333
15219456 202 17967526878899251817
15375358 24 17967810587195743913
15375462 189 18273215296170742705
16945 1 18410855477540373444
18186145 218 18335426755297976517
19049666 15 18042115488648812997
19422 9 17203338792508213597
200 152 18202279238896320501
20279233 1 17967250927297904721
20361792 2 18271807878490601293
204376 136 18263926725330015244
20559304 39 17203330030727697169
20645477 70 18410002218020795511
21730867 7 18186521029129488640
2255824 54 18341898536194027764
23557571 272 16805593772532954565
23559900 14 17022894614884966658
296302 2 18186517730710838213
4175511 335 18113903732307735526
474 4 17558257993443777304
77492 1 17418378012789053453
81539 233 18262519316097344708
9981440 41 15833360773480990592
9999458 23 17822569529868855180

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
7.67
1.68
1.39
5.99
0.11
0.03
0.45
-0.09
-1.92
0.25
0.12
0.4
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
724.526

> <PUBCHEM_SHAPE_VOLUME>
185.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$