71335644
  -OEChem-04242419263D

 38 38  0     0  0  0  0  0  0999 V2000
   -0.7746   -1.7759    0.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6221    0.6247    0.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617    4.3463   -0.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021    0.3865    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2947    0.1124   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9678   -0.8830    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1261    1.3821   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979   -0.5596    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6076    1.0609   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383   -1.7589    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821   -0.5831    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1306   -2.9180   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -0.5662   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665   -2.9012   -0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101   -1.7253   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3933    0.6597    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847    1.9756   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    3.1231   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6747    1.0199    1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242    0.9603   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4250   -0.5363   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6741   -0.4451    0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674   -1.5170   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464   -1.4804    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9756    2.0534    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7911    1.9158   -1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843    0.0246    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456    0.0333   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1843    1.9812   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9782    0.5573    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7960    0.4115   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    0.2984    0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -3.8366   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272   -3.8035   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483   -1.7311   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197    1.9992   -0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    3.2085    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4606    5.0170   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  3  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71335644

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 0.09
14 -0.15
15 -0.15
16 0.47
17 -0.14
18 -0.07
2 -0.57
3 -0.53
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.45
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
1 9 hydrophobe
4 4 5 6 7 hydrophobe
6 10 11 12 13 14 15 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
04407EDC00000001

> <PUBCHEM_MMFF94_ENERGY>
41.9676

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17906734696496239038
12730499 353 18335148548987200315
12769317 202 18412255151552976337
13551218 46 9151170957552087369
13836976 161 17703505489644294871
14251764 75 18122358023238013513
14528608 73 18411417298508187823
14848178 96 18340490062031163361
14866123 147 8970194088051519112
15003188 100 18410012143785031941
17134986 127 18268719483888928486
17810953 82 18334577983597840261
17834072 32 18265897037044574688
17844677 252 18268718217126660241
18335252 114 18411132507009486469
19427546 62 18410574007175582895
20157964 124 18412544293510157135
20621476 13 18338238274817764001
20645477 70 18129382609812154055
20715895 44 18411415141691053816
21049683 118 17530954809550159003
21315763 76 18413668006994186617
21475661 188 18261109720335585944
221357 26 18266742385497995255
22289505 5 18337955584501854638
23532345 1 18411140234025105187
23559900 14 18411139104248668579
29717793 49 17416968340124656631
3060560 45 18272940392964110886
43658 37 18341331205321087051
474 4 18411984684339841218
5312510 48 18411138031034300169
6327066 14 18193838365191979860

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
13.81
3.98
0.71
34.53
3.13
0.01
8.51
2.1
-6.63
0.48
0.04
-0.15
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
706.707

> <PUBCHEM_SHAPE_VOLUME>
208.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$