5365976
 OpenBabel05082101313D

 41 41  0  0  1  0  0  0  0  0999 V2000
   -3.0839    1.8548    1.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739    0.6975   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    0.7924    0.6043 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8776   -0.5547   -1.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571   -1.8511   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853   -0.5327    1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312    1.9489   -1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7652    0.6098   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -1.7079    0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    1.2967    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078   -0.4686    2.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231    0.6089    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753    1.1618    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370    0.8053   -1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113   -0.5352   -1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8807   -1.6556   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -2.4701   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    1.5241    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -0.6509   -2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543   -0.4376   -1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862   -2.2299   -0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376   -2.6142   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031    2.8666   -1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    1.9292   -2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422    2.0132   -2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078    0.4910   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798    1.5234    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722   -0.2290    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830   -2.6294    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200    2.2754   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -0.0499    3.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -1.4620    3.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342    0.1578    2.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1453   -0.3361    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1299    0.7705   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7735    1.6076   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334   -0.4999   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739   -0.7369   -2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361   -1.7997   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -3.2568    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350   -2.3905   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365976

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
98
106
65
118
26
11
110
58
30
3
17
66
79
45
97
75
22
14
47
120
2
69
62
123
39
31
104
56
53
43
25
60
19
13
16
52
8
50
100
72
23
38
117
27
67
24
35
28
78
70
111
119
40
42
125
10
33
81
94
48
82
59
87
124
41
102
12
126
116
20
91
5
64
88
114
74
101
57
83
49
105
54
92
61
73
108
96
18
37
90
7
36
86
115
112
34
63
122
84
95
71
51
109
89
44
93
6
32
21
80
46
9
85
4
76
15
113
29
55
68
77
107
103
121
99

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 -0.29
11 0.14
12 -0.14
13 0.49
14 0.06
15 0.14
16 -0.29
17 -0.3
29 0.15
3 0.28
30 0.15
34 0.15
39 0.15
40 0.15
41 0.15
5 0.14
6 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 17 hydrophobe
3 2 7 8 hydrophobe
6 2 3 4 5 6 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0051E0D80000006A

>  <PUBCHEM_MMFF94_ENERGY>
42.476

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18343303660904965182
12054548 360 17475804624202096910
12077114 3 8862403997491451335
121448 382 17678171813847298128
12654903 92 18123195597367559119
128993 33 18262247637877433775
13134695 92 16226310565734037956
14115302 16 17773039656966239474
14251745 187 18060414733367698342
15279307 12 18410015416381299907
15775835 57 17748816419532287719
16752209 62 18271229578893665847
16945 1 18261402113478002076
17492 54 16963792888569439511
18981168 100 14707205474949940575
19766037 51 17986395705433859879
20645476 183 18334570223039582303
21452121 71 18196381312612561118
22802520 49 18060708285834753871
232386 152 17773867615071042254
23402539 116 18260269651167281204
23419403 2 15471158609434454416
23526113 38 15912775972539602381
23557571 272 17914593176592768267
2748010 2 17259900144505542467
353137 74 18044094789698267895
576247 118 15195025867311665512
74978 22 18342734088043596297
81228 2 17917694813380266865

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
5.4
2.29
1.91
1.63
0.58
0.82
-0.82
-1.59
0.55
-0.23
-0.34
0.14
-1.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
685.521

>  <PUBCHEM_SHAPE_VOLUME>
202.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
