62738528
  -OEChem-05082415323D

 35 34  0     1  0  0  0  0  0999 V2000
    1.2432    2.7162    0.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718    1.5493   -1.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732    0.2883    0.4285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4236    0.3274    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126   -0.9499   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186    0.3324   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925    0.2928    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546    0.2534    1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726   -2.3235    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    1.5557   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102    0.3590   -1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208   -0.9555    0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -3.4457   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111    1.2191    1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -0.5309    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744   -0.8928   -0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8673   -0.8952   -1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553    1.2293   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383   -0.5307   -0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934    1.1750    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058   -0.5903    2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172    0.1866    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277    1.1631    2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379   -2.4243    1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122   -2.4503    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141    1.2640   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8625    0.3808   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636   -0.5068   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2961   -1.0155    1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173   -0.9426    1.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261   -1.8682    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339   -3.4090   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648   -3.3766   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -4.4185   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855    3.4991   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 35  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62738528

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
10 0.66
2 -0.57
3 0.06
35 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 8 hydrophobe
3 1 2 10 anion
3 3 5 9 hydrophobe
3 4 6 7 hydrophobe
3 7 11 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
03BD506000000002

> <PUBCHEM_MMFF94_ENERGY>
20.958

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.162

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338520845168734574
10219947 1 18338782473281016192
107287 299 18116731779325018113
12326174 3 18113898251823762960
12725867 57 18267012860979123020
12841375 7 17414432792811355918
14648413 74 18333453119009646073
14817 1 16977276165438066248
16945 1 18413389847573654305
17990270 104 18335984181802395819
20201158 50 18335696114135190883
20645477 70 18408316688592393711
20708731 107 18409739443020338063
20711985 344 17400075275486335507
21524375 3 17536324974068407700
23418878 81 18189638161953405566
23419403 2 17335579096148398928
23530152 11 18123757709839443327
23552423 10 18341618092404866547
2748010 2 18120665883110092419
3060560 45 18337954609391440845
3248919 1 18408598163400059025
3250762 1 17549240559703404152
68419 9 17470141014401089608
7364860 26 18410855455875418529
8030462 33 18059859458974535321
81228 2 17400362248079122898

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.8
2.92
1.3
6.29
1.48
0.11
0.97
-0.49
-3.11
-0.72
-0.2
-0.18
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
476.499

> <PUBCHEM_SHAPE_VOLUME>
161.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$