71587866
 OpenBabel05082101323D

 24 24  0  0  1  0  0  0  0  0999 V2000
    0.0938   -0.7436    1.6886 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230    0.6871   -0.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0532    0.2507   -0.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542   -0.6973    0.5855 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6882    0.6722   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171   -1.8043   -0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   -0.3959    0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281    0.8310    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476   -1.3553   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802    0.9880   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4188    2.2136    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503   -0.6462   -0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263   -0.9035    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    1.4751    0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132    0.7755   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -1.5986   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585   -1.9146   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087   -2.7758    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364   -2.4305   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810    1.9703   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821    2.6932   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360    2.8040    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028    2.2507    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108   -0.9272   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  1  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
71587866

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.28
10 0.45
11 0.18
12 -0.01
19 0.15
2 -0.28
20 0.06
24 0.15
3 -0.57
4 0.23
5 0.06
7 0.05
8 -0.04
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 6 hydrophobe
5 2 7 8 9 12 rings

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0444581A00000023

>  <PUBCHEM_MMFF94_ENERGY>
14.5239

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12382932 28 8646506101937706628
12491281 212 18336557023075828392
12696612 119 8718535125826937650
12897270 3 18343016730881847554
12932764 1 17561076990732539883
13024252 1 17603873342403434537
13299463 15 18060702818256853714
13571099 52 15140946323722932823
14251711 518 17827076199580190704
15775835 57 17531240643185178165
16945 1 18342451560472525979
17134986 127 17545880430404427373
20281407 28 12679192600102919054
20361792 2 14261345847401281648
20653085 51 18122637058535201651
20711983 138 14620797119454985607
20711985 344 15266510499790534579
20828058 34 18113621205016343468
20871999 31 18269260409276651007
21028194 46 17895762910310947556
21501502 16 18268711610749638118
228727 97 18335134306537406489
23402539 116 18409725205319815910
23552423 10 18266731381850272667
305870 269 16732973194202731930
353137 74 18334289851458204737
528716 315 18412829113665011221
57812782 119 18060420248564551444
63268167 104 17967526835764988584
8030462 33 18130217181801790043
9939556 21 18125158238555494402

>  <PUBCHEM_SHAPE_MULTIPOLES>
239.07
5.1
1.83
1.16
3.28
0.39
0.37
0.86
-2.06
-0.37
0.06
-0.15
-0.21
-0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
465.607

>  <PUBCHEM_SHAPE_VOLUME>
145.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
