7917
  -OEChem-10091907293D

 14 13  0     0  0  0  0  0  0999 V2000
    2.4376    0.8343   -0.6193 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268    0.6660    0.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951   -1.1260    0.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144   -0.1201    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243    0.8012    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290   -1.0310   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -0.0243    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277   -0.7252    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587    0.2330    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3806    1.4561    1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419    1.4545   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810   -1.5672   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354   -1.7832   -0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852   -0.4544   -1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7917

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
5
3
7
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.21
2 -0.43
3 -0.57
4 0.28
7 0.93

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00001EED00000001

> <PUBCHEM_MMFF94_ENERGY>
11.0192

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 13767940039028849829
12932741 1 16056592196552672840
14390081 3 18410577318136217880
16714656 1 18060429018450017461
18185500 45 18339349838133698330
20096714 4 18409451392395923688
21040471 1 17845931823474501075
23552423 10 18339640044779344182
24536 1 17749374975549438297
29004967 10 17167585968380901193
5460574 1 10087640386136164833

> <PUBCHEM_SHAPE_MULTIPOLES>
134.19
3.34
1.16
0.89
0.48
0.15
0.09
-0.98
0.41
-0.17
0.06
0.11
0.18
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
235.696

> <PUBCHEM_SHAPE_VOLUME>
88.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$