70630242
  -OEChem-04242410193D

 28 28  0     0  0  0  0  0  0999 V2000
    2.5036   -0.9407   -0.0597 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -0.6847   -0.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6297   -2.5475   -0.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016   -0.7041    1.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   -0.1630   -0.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.6476   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984    0.5205   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804   -0.5040   -0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282   -1.3390    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878    1.8922   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520    1.6380    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341    3.0097    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4357    2.8827    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535   -1.2018    1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165   -2.5060   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270   -0.6838   -1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546    2.0092   -0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171    1.5946    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139    3.9788    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216    3.7531    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835   -1.0755    1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761   -0.3472    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373   -2.1007    2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204   -3.4447   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680   -2.4182   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2788   -2.5692   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -2.9554   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062   -0.7473    1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70630242

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
15
1
17
13
12
5
6
9
14
16
10
8
4
11
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.51
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.14
15 0.14
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.35
20 0.15
27 0.5
28 0.5
3 -0.77
4 -0.77
5 -0.7
6 0.03
7 0.08
8 -0.18
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 9 14 15 hydrophobe
4 1 3 4 5 anion
6 6 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0435BB6200000002

> <PUBCHEM_MMFF94_ENERGY>
4.1615

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.482

> <PUBCHEM_SHAPE_FINGERPRINT>
12202030 40 17025155383002031019
12553582 1 18410578421979885663
12716758 59 17908413667593176688
13538477 17 18117281346202588468
14817 1 14173208282523167289
15502708 68 17545877595773088345
16945 1 18267859480411131685
20645476 183 17756998800345790172
20645477 70 17905033009157692495
20871998 184 18199753539937533637
20871998 22 18341047522725787941
21524375 3 17191780481300970101
2255824 54 17906459079579561373
23419403 2 17466174933956885460
23557571 272 18129940062523239316
23559900 14 17695901139142616998
23598291 2 17914070925849384911
23598294 1 18266474117340075690
23728640 28 17761764070771715259
257057 1 18338786892717954391
2748010 2 18341034311412238548
3071541 236 17975121059425183597
33824 294 17545032062820703703
54173680 148 18267584606798726302
576247 118 18263100923003370243
6338986 31 18339912801220168871
7364860 26 17980762962982819957
81228 2 18267010661819081265
8809292 202 17981602663559929942

> <PUBCHEM_SHAPE_MULTIPOLES>
289.07
4.89
3.45
1.03
0.26
1.73
-0.35
-4.67
-0.02
-0.22
-0.04
0.12
-0.32
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
578.682

> <PUBCHEM_SHAPE_VOLUME>
171.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$