7607
  -OEChem-10171908063D

 14 14  0     0  0  0  0  0  0999 V2000
   -2.3080    2.2041    0.0566 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903   -0.7727    0.5231 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    0.2886    1.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201    0.0297   -0.7982 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -0.1444   -0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288    0.9646   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -1.4271   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199    0.7907   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904   -1.6009    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294   -0.4920    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947    0.1593    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315    1.9627   -0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021   -2.2987   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3707   -2.6078    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7607

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
3
1
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 0.18
11 0.79
12 0.15
13 0.15
14 0.15
2 -0.18
3 -0.49
4 -0.48
5 0.18
6 -0.15
7 -0.15
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 acceptor
6 5 6 7 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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00001DB700000002

> <PUBCHEM_MMFF94_ENERGY>
24.2263

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411139164219279409
11132069 177 18272376394890449627
12251169 10 18336822091483209688
12932764 1 17775569727927427614
13380535 76 18264485079710394101
14325111 11 18411140190890614468
14897335 6 18193270802517054925
15219456 202 18130792196561095086
15310529 11 14620527691845585943
16945 1 18337963371351525615
17846911 113 18413386549054510795
193761 8 18048885087283436767
20510252 161 18343024388798279504
20645464 45 18060700585174449118
20871998 184 18343307006452555679
21040471 1 18265344914497809637
23402539 116 18340757226382338207
23402655 69 18267291051255691469
2748010 2 18194133919002343543
369184 2 18060415824426522150
5084963 1 18200612335654196990
53812653 166 18271524204448606033
6333449 129 18341330003036348597

> <PUBCHEM_SHAPE_MULTIPOLES>
219.26
5.01
1.78
0.81
1.94
0.44
0.08
0.43
1.5
-1.46
-0.03
0.36
0.02
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
444.67

> <PUBCHEM_SHAPE_VOLUME>
129.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$