15603288
  -OEChem-04182406413D

 33 34  0     0  0  0  0  0  0999 V2000
    1.1033    2.1154   -1.0040 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -2.7236    0.2538 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.9833    0.6919 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587   -3.2314    1.5816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -3.6661   -0.8263 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315   -0.9166   -1.7882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398   -1.7111    0.4135 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910   -0.1286   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934   -0.9353   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082   -1.6557   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506    0.3598    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231   -0.6407    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4840    1.2460   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005   -0.8142    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0994    1.6513    0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3872    0.0281   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    1.9643   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7466   -0.0960    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    1.2934    0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0848    2.6108    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3725    0.9878   -0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2213    2.2791   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450   -1.6255    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015   -1.8203   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703   -0.5145    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035   -1.8962    0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189    1.9279    1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444   -0.9720   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    3.0472   -0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6281   -0.6180    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670    3.6164    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2593    0.7290   -1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9888    3.0261   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 19  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 20  1  0  0  0  0
 15 27  1  0  0  0  0
 16 21  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15603288

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
56
77
52
7
58
75
81
46
68
69
45
63
53
60
34
61
59
88
38
67
89
28
51
29
92
87
62
76
72
40
35
94
9
55
23
44
66
78
49
26
21
31
36
70
93
57
54
43
79
3
95
48
30
50
27
47
71
13
74
84
16
80
90
17
24
14
91
5
41
25
64
33
85
12
73
42
39
83
65
86
32
37
22
4
8
82
19
11
10
2
6
18
20
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 -0.17
11 0.03
12 -0.18
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.19
2 1.45
20 -0.15
21 -0.15
22 -0.15
23 0.42
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.19
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.65
5 -0.65
6 -0.57
7 -0.79
8 0.09
9 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
6 11 15 16 20 21 22 rings
6 8 13 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00EE165800000001

> <PUBCHEM_MMFF94_ENERGY>
52.5223

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.465

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 18411702071471272401
11763715 3 17256538937707845350
12107183 9 18335972074769825218
12633257 1 18041272244781920492
12769317 202 18268137670175606873
12788726 201 17609517255574444083
13103583 49 12468640474375584005
14251764 30 8142084277496825792
14251764 38 18409453626100924429
14251764 75 17986403178941336185
14767858 380 18271226306360734415
14790565 3 17830461940461211516
15238133 3 18186808002244795172
17834072 32 18411703183640740937
20715895 44 18337670789916928737
21298829 104 18266458712037209989
21401589 2 18412273847787975731
21524375 3 18335704923113452615
22113638 7 18335985362897654213
22950370 63 8790879705215817881
235170 7 15123512467268949441
23559900 14 18129668487304279918
2838139 119 18201431476207062700
3472631 163 17985267375040193037
351380 180 18411980243544194941
474 4 18336265631315049883
6328613 192 18335150812756504468
67856867 119 18193832640285112099
7970288 3 9078821983678700217
9981440 41 18409451388644711219

> <PUBCHEM_SHAPE_MULTIPOLES>
428.61
11.73
3.65
1.06
0.28
2.27
-0.09
-10.45
1.4
1.04
0.34
0.05
0.23
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
893.547

> <PUBCHEM_SHAPE_VOLUME>
245.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$