6437677
 OpenBabel05082101313D

 59 58  0  0  0  0  0  0  0  0999 V2000
   -1.9492   -2.1357    0.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865   -3.9945    1.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896   -1.0796   -1.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340   -0.8456   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   -2.2225   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    0.3186   -1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1751   -2.4326   -1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6122    0.6175   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -3.5473   -1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908    0.9653    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047   -3.2809    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247    2.1881    1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7184    2.0003    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564    0.7660    1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364    2.9487    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098   -1.7661    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877   -0.5007    1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977    2.2893   -1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    1.0312    1.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250    2.2146    1.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608    2.2060   -1.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    1.5051   -3.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844    2.7548   -1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -1.3099   -2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -0.1609   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451   -1.7558   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.6453    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246   -3.1480   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -1.9911    0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    0.0798   -2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443    1.2164   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912   -1.4945   -1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4617   -2.6842   -2.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1660    1.4421   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2777   -0.2543   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627   -4.4941   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892   -3.6949   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429    0.1123    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2314    1.1785    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109    3.1067    0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7559    1.7058    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429    2.5439    2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788    3.3910    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9420    3.7871    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264   -1.6842    2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995   -2.5533    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3254   -0.6441    1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1468    1.8515   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152    1.6212    1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179    0.1387    2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047    1.5967    2.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964    1.3283    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496    3.1333    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310    1.1077   -3.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215    0.6653   -3.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165    2.1977   -4.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901    3.3142   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019    3.4350   -2.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559    1.9377   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 12 20  2  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  2  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437677

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 0.14
11 0.66
12 -0.29
13 0.14
14 -0.28
15 0.14
16 0.42
17 -0.29
18 -0.29
19 0.14
2 -0.57
20 -0.3
21 -0.28
22 0.14
23 0.14
40 0.15
47 0.15
48 0.15
52 0.15
53 0.15
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 19 hydrophobe
1 2 acceptor
1 20 hydrophobe
3 21 22 23 hydrophobe
4 13 14 15 18 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00623B2D00000009

>  <PUBCHEM_MMFF94_ENERGY>
13.9518

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.393

>  <PUBCHEM_SHAPE_FINGERPRINT>
10838868 49 16008740282698131829
11112241 14 18193839237360653925
11595378 159 18114178696319689130
12100795 323 18412265077407182432
12156800 1 17327397887950704111
13422730 73 17983264106928189317
13642711 20 17630909126286556582
14251764 3 18337382730580968128
144659 39 18263349335954754960
14932701 244 17917415579975246551
21095088 737 18059843000184921700
21315764 268 18200883967130686042
21795232 40 15538640040230394161
3187 122 18119819263573498547
445580 44 17968648445078565524
469060 322 18334573585709039407
4742675 86 17271708775129197592
508706 21 18270965751552446088
574716 61 16988552464656405516

>  <PUBCHEM_SHAPE_MULTIPOLES>
461.59
9.8
5.04
2.7
14.63
3.91
1.06
-7.76
-2.75
-2.88
0.14
-1.78
-1.28
2.95

>  <PUBCHEM_SHAPE_SELFOVERLAP>
868.293

>  <PUBCHEM_SHAPE_VOLUME>
286

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
