71587144
 OpenBabel05082101323D

 42 42  0  0  0  0  0  0  0  0999 V2000
   -0.5406    0.6501    1.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802    2.0372    1.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798   -1.6412   -0.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -0.0370   -1.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580    1.2751   -1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940   -0.3417   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    1.5989   -1.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090   -0.5111    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515    2.9263   -0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314   -1.6336    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2643    2.9048    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363   -1.8080    2.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.8393    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   -0.4545    1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439   -1.1388    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449   -1.3802    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757   -2.0759   -1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374   -2.2097   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929   -0.8626   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804    0.0463   -2.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388    2.0926   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653    1.1880    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4606   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9394   -1.2587   -1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685    1.6885   -2.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4480    0.7849   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    0.4306    0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579   -0.7400    0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612    3.1191   -1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872    3.7471   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627   -2.5759    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7726   -1.4178    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6396    3.8672    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251    2.7950    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -2.0621    2.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993   -2.6139    2.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -0.8909    2.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867   -0.1454    2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539   -1.1504    2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1332   -1.0913    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983   -2.4343   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893   -2.6585   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 18  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 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
71587144

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
11 0.06
13 0.66
14 0.46
15 -0.04
16 -0.15
17 -0.15
18 -0.01
2 -0.57
3 -0.28
40 0.15
41 0.15
42 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
5 3 15 16 17 18 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>
1

>  <PUBCHEM_CONFORMER_ID>
0444554800000027

>  <PUBCHEM_MMFF94_ENERGY>
7.9177

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 18118130177621693924
11578080 2 18264746883342068676
12403259 327 15193634912098933215
12422481 6 17978249162054576001
13004483 165 18341604932303298878
13083527 12 17914041255930603888
14251757 17 16154525632867478190
19777482 4 17387398052763191474
21452121 199 17914042364142468349
22112679 90 18337967726369177376
23419403 2 17767358639299784941
23526113 38 15647048287445695490
2803657 2 18261119586160392366
35225 105 17985817134510095098
5283178 26 16898770485544072218
6338986 31 18270971265852818701
6438754 60 17896019049175963107
81228 2 18130239189304119483
85463 6 18409443666208668062

>  <PUBCHEM_SHAPE_MULTIPOLES>
352.82
5.71
3.44
2.07
2.71
2.04
0.3
-4.56
-0.13
-1.24
0.11
0.61
-0.39
-2.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
691.236

>  <PUBCHEM_SHAPE_VOLUME>
212.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
