10750217
  -OEChem-04262402543D

 17 17  0     0  0  0  0  0  0999 V2000
    0.8528   -2.4644    0.2538 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821    0.0815    0.0287 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7493   -0.2544   -0.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251    0.2358   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280   -0.9873    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153    1.4113   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793    0.3356   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219   -1.0349    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090    1.3636   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624    0.1406   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123    1.1725    0.9495 C   2  0  0  0  0  0  0  0  0  0  0  0
    0.3782    2.3720   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332   -1.9879    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733    2.2873   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325    1.4800    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2285    2.0612    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109    0.5717    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  ISO  1  11  14
M  END
> <PUBCHEM_COMPOUND_CID>
10750217

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 0.18
11 0.06
12 0.15
13 0.15
14 0.15
2 -0.18
3 -0.57
4 0.09
5 0.18
6 -0.15
7 0.42
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
6 4 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00A4090900000002

> <PUBCHEM_MMFF94_ENERGY>
28.3918

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334859437257424001
10857977 72 18334575793195641505
12032990 46 18337682987496922571
12423570 1 17749387053171658533
12897270 3 18409731737949138429
13380535 21 18120665625823836053
13380535 76 18334290981193145019
14325111 11 18411699893833078537
161256 15 18266462014043159807
16945 1 18334858320513127573
19026448 5 16128660756080035253
193761 8 17904762176634654645
20645464 45 18200869686216441400
20645476 183 17459201835645796582
20645477 70 18265890260298559279
20871998 184 17910396422176509614
21040471 1 18408041823021380974
21501502 16 18120939395528672585
23235685 24 18334010605585266885
23402539 116 18270384105416624132
23402655 69 18265878183109103133
23552423 10 17971758765852501819
23559900 14 18341342171469826996
2748010 2 18047756180793654077
369184 2 17203611509809392960
5084963 1 18343029882219576356
528886 8 18409727391452829851
53812653 166 18341608248097270233
7364860 26 18198337364698119786

> <PUBCHEM_SHAPE_MULTIPOLES>
224.25
4.67
1.91
0.77
1.96
1.02
0.02
-1.02
0.2
-0.58
0.18
-0.38
-0.06
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
449.146

> <PUBCHEM_SHAPE_VOLUME>
134.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$