146153068
  -OEChem-06142410183D

 50 52  0     0  0  0  0  0  0999 V2000
   -7.9086    0.3771    0.5199 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    3.4775    0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    2.3481    0.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0074   -2.6697   -0.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859    1.8270   -0.2667 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9867    1.8872   -0.6774 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6011   -1.3083    1.3890 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237   -0.9224    0.3574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472    0.1240   -0.2526 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104    2.4364   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777    1.0775   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155    3.1048   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986   -0.4656    0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6252    0.9596    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779    2.6696   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539    1.9465   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490   -1.1209   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159    1.4910   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6334   -1.5986    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801   -0.5642   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6420   -2.2743   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359   -1.9485   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2466    0.1553    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3583   -2.6133   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4689   -0.5095    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4686   -2.8267   -0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5249   -1.8938    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2890   -3.1655    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559    2.6769   -1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376    0.4343   -1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707    0.5077    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5108    3.4090    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703    3.9088   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9842    1.2087    1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6567    1.0888    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9923    1.7418   -1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723    2.9644    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002   -0.4337   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204   -1.9782   -0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624    1.2394   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2843   -2.2854    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0974   -0.7506    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418   -0.4641   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2759    1.2267    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4096   -3.6915   -0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2018   -3.3167   -1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4703   -2.4252    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3967   -3.6827    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -3.8782    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755   -2.3460    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  2  0  0  0  0
  4 22  1  0  0  0  0
  4 28  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 20  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 26  3  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 27  2  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153068

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 0.05
11 0.22
12 0.22
13 0.23
14 0.09
15 0.58
16 0.3
17 0.09
18 0.69
19 0.2
2 -0.57
20 0.12
21 -0.2
22 0.08
23 -0.15
24 -0.15
25 0.18
26 -0.18
27 -0.15
28 0.28
3 -0.57
4 -0.36
40 0.37
43 0.37
44 0.15
45 0.15
46 0.18
47 0.15
5 -0.51
6 -0.73
7 -0.21
8 -0.21
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 donor
1 9 donor
4 5 10 11 12 rings
6 20 22 23 24 25 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61E6C00000001

> <PUBCHEM_MMFF94_ENERGY>
62.7552

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
117089 54 18341058432655649678
11756154 67 18409731721106970508
12107183 9 18411986841379158329
13533116 47 18337952414885146457
1361 87 17604440698624673834
13690498 29 18040714714903387708
14117953 113 18341611482266030447
14341114 176 18411135865663582825
14394314 77 18339363084599557033
14420673 8 18409168822856875107
14705955 166 16558194783007333817
14931854 50 17821725005716658042
15001296 14 18043242638037548707
15064986 96 17130991941324325014
15361156 5 17749965353507689420
15448158 6 18264484001847559166
15510800 12 18130511829986601782
16120349 21 18412549773783172249
17492 89 18339078314580420829
17627616 140 17897435095530162610
17857418 61 18337951298409647873
1813 80 17168415064884438941
19246450 95 18055653715598883417
19301676 85 18265325300005914735
20028762 73 18411416198881015570
20721686 56 18334859475959992539
20775530 9 18261659424878924236
208703 8 18409725192298218670
20982279 24 17605566651369408339
21130935 74 18197780101845316385
21267235 1 18408888408420348068
21304304 249 18411139129949433127
23559900 14 18339071722312569361
23569917 315 18338519755376994623
25269216 80 15502380015663075077
3004659 81 18113614603372106092
338550 245 18188489193735310421
354706 132 17023470737361069446
3680242 22 18409737291721725187
4073 2 17975133459328349665
437795 70 18336553733685469434
44426701 97 18337098052503518208
44880168 125 17703215236071013926
46194498 28 16878779559890197229
463206 1 18189334743872845673
5104073 3 18131634499540740409
6138700 20 18408040711200254035
7970288 3 18338514119914795142
8863177 126 18412822478684571216

> <PUBCHEM_SHAPE_MULTIPOLES>
535.58
22.58
4.35
0.86
11.49
0.73
0.07
-20.59
-0.1
2.16
-0.32
0.74
-0.09
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1100.074

> <PUBCHEM_SHAPE_VOLUME>
308.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
