45791609
  -OEChem-06192423223D

 28 28  0     0  0  0  0  0  0999 V2000
   -3.3430    2.3956    0.7869 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460   -0.8696    0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792   -0.7266   -0.3434 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037   -1.8129   -0.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784    0.0998   -0.4114 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788    1.0363    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877    0.5027   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695    2.2467   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110    1.4244    1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620   -0.8829   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264   -2.1604    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785   -2.6854    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5871    0.0714   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654    1.3611   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    0.2561    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432    1.2721   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    0.1831   -1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    3.0673   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    2.6164    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107    1.9793   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226    2.1785    1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879    0.5573    1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958    1.8374    2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477   -2.6544    0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069    0.9747   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937   -3.6674    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    1.8807   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800    1.1558   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45791609

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
94
76
22
50
75
58
61
65
84
83
38
98
97
49
87
31
72
68
46
69
59
74
70
63
56
39
105
77
95
29
40
21
25
81
37
60
100
10
99
67
89
27
102
80
33
42
48
26
73
66
7
52
41
71
101
78
36
54
93
18
64
88
91
4
23
32
20
96
90
92
85
47
86
44
103
34
15
5
55
53
6
104
51
28
14
43
35
11
62
19
82
9
57
24
79
3
30
17
8
12
16
13
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.29
10 -0.09
11 -0.15
12 0.14
13 0.57
14 0.35
2 -0.57
24 0.15
25 0.37
26 0.15
3 0.31
4 -0.71
5 -0.49
7 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 4 acceptor
1 5 donor
3 6 8 9 hydrophobe
5 3 4 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02BAB97900000001

> <PUBCHEM_MMFF94_ENERGY>
21.3567

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18338237046504154740
13464514 151 18271258122856074364
13618510 140 18410008844860161221
13764800 53 18119251902682902090
14648413 74 18192431870686570651
17041 49 17977663100343960163
1741750 31 18265894855575988096
18186145 218 18271817803927861740
201361 129 18339367357300205865
20510252 161 18050574233079388040
20671657 1 18337675187408993398
21524375 3 18340480153446353918
23598294 1 17757264156478972706
25 1 18272377477079809364
2748010 2 18261399922918288599
2803657 2 17413602644320854392
305870 269 18408316674994997394
3071541 12 18338239241448759950
474 4 18335699408280317101
57003041 12 18336277777477217049
6333272 397 18263363753558723285
7364860 26 18197495134274632686
7615 1 17986370214987516045
81228 2 17476070706116225834
84936 182 18271803484554668712

> <PUBCHEM_SHAPE_MULTIPOLES>
269.17
6.1
3.08
0.96
2.41
0.67
0.19
-5.39
-0.04
-0.62
0.57
-0.26
-0.42
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
524.773

> <PUBCHEM_SHAPE_VOLUME>
164

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
