71439019
  -OEChem-05092410183D

 31 30  0     1  0  0  0  0  0999 V2000
   -0.4737   -1.4680    1.4501 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5164   -2.2064   -0.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4288    0.1573   -0.3094 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8531    0.8158    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    0.9012    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    0.1779   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364    0.2585   -1.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277    0.3596   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780   -1.3179    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088    0.9005    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1543    1.1909    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    0.2305    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120    0.8056    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692    1.8754   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976    1.9601    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008    0.8867    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635    0.1811   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2093   -0.8700    0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    1.3041   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292   -0.1983   -2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151   -0.2608   -2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    0.3796   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434   -0.6806    0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230    1.9333    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269    0.9532    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1138    1.1769    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1251    0.7909    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0941    2.2318    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7633   -0.7915    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628    0.1891   -1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5655    0.7890    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 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
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
71439019

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
2 -0.9
3 -0.11
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
044212AB00000002

> <PUBCHEM_MMFF94_ENERGY>
20.0004

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.754

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17458068140526162541
10922049 32 18343586226534194031
12119455 92 18260540100398265181
12346645 44 18341332176411223769
12932764 1 17386549363337054160
13024252 1 13262666050131446470
13380535 76 18201721751819598478
13380536 53 17458349593690212415
13533116 47 13398354513253597140
14943859 89 17917990576963824864
14993402 34 17531241798763482957
15775835 57 18335417954477502905
16945 1 17821452348107008037
18511873 20 18409448111299612760
187816 3 13254795741589300684
200 152 10231757782015218792
20279233 1 17846505850813249708
20524608 308 18200029671959434918
20645477 56 18411414047075773200
20653085 51 17203039793854185440
20711985 327 11097863964654906969
21501502 16 18120090847488309684
21524375 3 18410012117693604657
228727 97 12103574069158307804
23235685 24 18410567384061225192
23402539 116 18060131037824596893
265663 24 17917987265623167565
3250762 1 17554593372680125289
366044 4 18413670205684755627
528862 383 17604698963666311530
69090 78 18343297080698504510
81539 233 18263079929440493631

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.69
1.53
1.12
4.02
0.91
0.33
-3.29
-1.09
-0.59
-0.15
-0.25
0.18
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
436.876

> <PUBCHEM_SHAPE_VOLUME>
148.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$