125389450
  -OEChem-09182610463D

 48 49  0     0  0  0  0  0  0999 V2000
   -4.9337    3.9530   -0.1247 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0544    0.0562    0.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    2.5157    0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335    2.1137   -1.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609   -2.5750    0.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178   -1.9728   -0.7496 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857    1.0881   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642   -3.5789    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8755   -2.6203    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072   -0.8259    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3047    1.9629   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812    0.4380   -1.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395   -3.2862   -0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546   -2.8837   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623   -1.4595    1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    1.9445   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205   -1.9866   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -0.5623    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991   -1.7221   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785   -0.3161   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8393   -0.0414    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676    0.7294   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130    3.3764    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2891    1.2788    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175    2.0497   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3781    2.3243   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068   -3.5718    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192   -4.6014    0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237   -3.3410   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392   -4.0350   -0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    2.3371    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461    2.8243   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2296    1.3861   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547   -0.0570   -2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851    1.1959   -2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918   -0.2980   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563   -3.7859   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468   -1.2454    1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402   -2.2175   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318    0.3190    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3516   -1.2325   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5649   -0.8423    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975    0.5627   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    3.7445    2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797    2.8226    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625    4.2309    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3524    1.4780    0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956    2.8549   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  2  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  6 41  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  2  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
125389450

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
77
2
34
81
78
107
118
20
124
22
38
96
61
26
111
13
58
7
117
109
84
59
113
44
16
91
28
39
70
126
71
23
85
24
35
119
53
127
65
82
72
88
87
12
54
106
8
94
69
40
108
37
6
104
68
73
76
121
15
52
31
55
50
51
97
62
86
93
56
47
79
99
67
63
110
9
130
120
48
36
49
60
5
122
41
66
17
90
98
89
33
45
123
92
115
75
32
80
100
3
46
105
43
64
4
116
29
19
30
125
83
18
103
57
14
10
21
101
74
11
25
128
131
129
112
114
95
27
102
42

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 0.08
13 0.3
14 -0.15
15 -0.15
16 0.66
17 -0.15
18 -0.15
19 0.54
2 -0.36
20 0.09
21 -0.15
22 -0.15
23 0.28
24 -0.15
25 -0.15
26 0.18
3 -0.43
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.37
42 0.15
43 0.15
47 0.15
48 0.15
5 -0.57
6 -0.73
7 0.34
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 7 11 12 hydrophobe
6 20 21 22 24 25 26 rings
6 9 10 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
07794A8A00000001

> <PUBCHEM_MMFF94_ENERGY>
78.6447

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18336267950302114430
10764073 3 17627188388150940738
11273773 38 18122627158826098825
11513181 2 18273215287665971727
11720765 8 17629208109311873070
12422481 6 18116408407359164168
12633257 1 18042955476687804723
12925494 130 18338515215242771265
12978246 48 18410290298546340105
13122387 1 18049718516786015589
13617811 41 18265317586639477933
13944108 23 17690566286363270093
14117953 113 17834950880356716109
14251751 93 18339643463578229287
14251764 75 18341059506154633705
14466204 15 18267577091523830472
15082195 135 18124011470330696559
151778 21 18338796685385833561
15322687 12 18340761572789092977
16760501 71 18194972838438880537
16992727 255 18263382368849363860
17921350 177 17917712413591509940
20567600 299 18342450439649773936
20764821 26 15527990548497314197
21859007 373 17336461317535768872
21860390 5 17768804269884247471
21864079 5 18410006667248549023
23227448 37 18409446977765863263
23559900 14 18052813646677253635
245318 6 17968676989536963845
3298306 158 18341890745635172717
338550 245 18334018319294030188
3388396 114 17334196318368853788
38570 142 16951994923341220950
474 4 17894632586260917871
5048184 11 18410294717935825173
5081480 168 17413907282024550334
508706 21 18125431158099542578
5895379 119 17901670685493853068
7064713 232 18336817641480463428
7288768 16 17967250931371865475
7808743 9 18410853304081472779

> <PUBCHEM_SHAPE_MULTIPOLES>
508.48
11.47
5.18
1.07
6.62
0.19
-0.08
-9.28
-1.32
1.35
0.18
-0.94
-0.16
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1061.823

> <PUBCHEM_SHAPE_VOLUME>
288.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$