42958532
  -OEChem-06192423213D

 26 26  0     1  0  0  0  0  0999 V2000
   -4.4933   -0.6703    0.6521 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    2.3724    0.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331   -0.9113   -1.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    1.0896   -0.2620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    0.5347    0.1824 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6451   -1.0450    0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696    0.0769   -0.0670 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7615   -1.9503    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1128   -1.2608    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0871   -0.1248   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    1.2845    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768   -0.0076   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808    0.6121   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308   -1.6815    1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -0.6306    1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128   -0.2729   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535   -2.4002   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892   -2.7808    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732   -0.8980    1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304   -2.0157   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1130    0.1289   -1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -0.4054   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275    1.8869   -0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169    1.2614    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476    1.3882    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9844    1.0417   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42958532

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
21
13
31
11
29
10
14
27
19
32
15
20
9
33
24
18
6
7
12
8
22
23
3
17
2
4
30
25
26
5
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.29
10 0.3
11 0.57
12 0.57
13 0.35
2 -0.57
23 0.37
24 0.37
3 -0.57
4 -0.73
5 -0.73
7 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
7 4 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
6

> <PUBCHEM_CONFORMER_ID>
028F7EC400000001

> <PUBCHEM_MMFF94_ENERGY>
20.88

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18259992595004666053
11471102 20 18408038515854313119
12932764 1 18343012316061785757
14144814 61 18272088266924903985
14251717 144 18335420162254424667
14252887 29 18060425681487372742
15375462 189 18411133619495933379
15775835 57 18410577322346334740
16945 1 18337660996889690780
17834072 33 18410572912348896871
17834074 16 18186810213905208043
17844478 74 17821730511859105941
19422 9 18337959999965598563
20339313 130 18272092664675983547
20645477 70 18410002222569106831
20708731 107 18187090584668940236
20871998 22 18127414458054142046
2255824 54 18339642364124779652
23402655 69 18335137566480887645
23552423 10 18269826691618077077
23598291 2 18131067186195256757
2748010 2 18047487891693557304
3323516 105 18260274070277068331
7364860 26 18130497643155916392
74978 22 18201707492644012421

> <PUBCHEM_SHAPE_MULTIPOLES>
247.7
6.61
1.81
0.9
6.03
0.34
0.12
-1.59
0.09
-1.17
-0.38
0.17
-0.14
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
479.171

> <PUBCHEM_SHAPE_VOLUME>
148.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
