121327213
  -OEChem-08092309383D

 38 38  0     0  0  0  0  0  0999 V2000
   -3.5631   -0.6300    1.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2928   -2.1685   -0.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901    2.4156    0.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453    0.1129   -0.3324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263   -0.5284   -0.4312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033   -0.1340   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154   -0.1061   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926   -0.3591    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041    0.0789   -1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5285   -0.3633   -0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7124   -0.5238    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983   -0.9916   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519    1.2550    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1964   -0.6626    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7845    0.6841    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736   -0.4989    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5871    0.8290    0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0517    1.5907   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -0.9330   -1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335    0.8126   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941    0.7059    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324   -1.0392    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   -1.3109    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022    0.4274    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972    1.0164   -1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -0.7481   -1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542    0.5777   -1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494   -1.1829   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0619   -1.2874    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8731   -1.1883   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9356   -0.4276   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7248    0.5155    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1053    1.1973    1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4559   -1.1274    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    1.4979    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1247    1.8566   -1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7216    1.1067   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5260    2.5195   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121327213

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.06
11 0.57
12 0.62
13 0.62
14 0.3
16 -0.14
17 -0.14
2 -0.57
3 -0.57
31 0.37
34 0.15
35 0.15
4 -0.42
5 -0.73
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 donor
4 6 7 8 10 hydrophobe
5 4 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
3

> <PUBCHEM_CONFORMER_ID>
073B4E6D00000001

> <PUBCHEM_MMFF94_ENERGY>
6.7089

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 11818996271261821605
10354089 29 18202001054043776636
11524674 6 15719397244250413097
117890 112 18060139842807824645
12166972 35 8358253761397752495
12236239 1 17917990590017726895
125118 31 18411704266484819425
12596602 18 18201720682278153603
13167372 99 18343586213765798089
13533116 47 18409730625853789354
1420 363 12251904789558371389
14251718 22 11312056548007689493
14251764 18 17022906761020669268
14528608 73 11815901149680963031
15183329 4 17203613692317580593
15348495 7 18041565853035818409
20157964 124 18202567263065336838
20281389 69 18408605843091870893
21150785 3 13110957635281865517
23035841 295 13406795528138561105
23081809 10 17822015354216952855
23402539 116 18341890805991217575
23424782 7 10735862994289007637
23536379 177 18411699881312063211
2767999 5 17060338518081927713
300161 21 17489866055023568702
3472631 163 15194995111668109064
34797466 226 12463567413060050795
351380 3 13695583364695156593
4073 2 18113903818043850218
465052 167 12973600032611125200

> <PUBCHEM_SHAPE_MULTIPOLES>
342.86
20.33
1.52
0.96
20.47
0.46
-0.06
4.08
-3.53
-1.3
0.02
0.19
-0.02
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
680.259

> <PUBCHEM_SHAPE_VOLUME>
203.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
