24991588
  -OEChem-04232406353D

 25 25  0     1  0  0  0  0  0999 V2000
   -5.1924   -1.1674   -0.1166 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7646   -0.0627    0.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541   -1.8486   -0.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474    3.0504   -0.9456 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738    0.7605    0.3314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9341    0.2816    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983   -0.2801   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769    0.6591    1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081   -0.5441   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937    0.2110    1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249   -0.9923   -0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676   -0.6147    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767    2.0507   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581   -0.9254    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249   -0.5780    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    0.9388    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -1.2921    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143   -0.2319   -1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002    1.3031    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059   -0.8420   -1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9178    0.5134    1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035   -1.6318   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3350    0.4362    0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8149   -1.2729    0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8731   -0.6668    1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 13  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24991588

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
78
57
81
85
39
58
16
38
33
25
63
71
66
56
88
65
4
75
19
77
73
43
83
61
52
64
87
20
31
50
76
23
48
41
55
84
40
36
21
26
28
34
13
51
72
45
30
37
35
29
74
44
69
59
86
68
24
82
27
67
9
80
7
22
79
47
49
60
53
15
11
1
8
70
17
62
54
5
10
14
18
46
12
3
6
42
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 0.36
14 0.66
15 0.06
19 0.15
2 -0.43
20 0.15
21 0.15
22 0.15
3 -0.57
4 -0.56
5 0.34
6 -0.14
7 0.28
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
017D576400000002

> <PUBCHEM_MMFF94_ENERGY>
28.1897

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18408887351848227116
12119455 92 12535344576030377288
12251169 10 17561359591301788402
12841375 25 18334572451711111140
12892183 10 17274823515229056226
13296909 8 17632296731393675433
13690532 89 18413388748262635883
14252887 29 18342177752492856794
15375462 478 17846499235967527789
17804303 29 17775571918091644987
1813 80 18410020909670780636
18222031 100 18411421709038583206
19784866 240 18410859880145667479
200 152 17530962450048953802
20300324 65 13334746729566076763
20361792 2 18335137583497265380
20645477 70 18189614011542476791
20671657 53 18260546731701227977
20711985 327 18411142432890098668
20871998 22 18340771451250478478
21296965 67 18335699421012153812
21501925 9 18202002144163694547
23175994 123 17894915109251840277
232386 152 17489589012642920405
23402539 116 18334571300965746490
23532345 12 18343587347937643193
23559900 14 18189893291848642521
23598291 2 18339658788317239201
3286 77 18113620135764639863
42 15 17917994983874713611
7364860 26 18197216056090269600
81228 2 18044100042781316240
83771 10 18411134723492146688
9981440 41 17332232607887302545

> <PUBCHEM_SHAPE_MULTIPOLES>
293.84
9.2
1.95
1.04
2.35
1.51
0.06
-5.98
1.34
1.09
-0.76
-0.25
0.14
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
593.473

> <PUBCHEM_SHAPE_VOLUME>
170.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$