5365910
 OpenBabel05082101313D

 31 30  0  0  0  0  0  0  0  0999 V2000
    2.3767   -0.9096   -0.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480    0.4361    1.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696    1.9380   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988    1.0594   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    1.5545   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -0.3932   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -1.3687    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    2.6638    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172    0.3644   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8064   -2.7780   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790   -1.1854    1.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782    0.0002    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989   -1.3814   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975    2.9797   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644    1.8917   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768    1.1950    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562    1.4039   -0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123   -0.6564   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258    2.6032    0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777    3.6360    0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534    2.6804    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726   -0.3738   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514   -2.8764   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632   -3.1037   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400   -3.4594    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647   -0.1472    1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599   -1.7549    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515   -1.5620    1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765   -2.0977   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214   -1.8888    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096   -0.5497   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  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
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365910

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.14
11 0.14
12 0.71
13 0.28
18 0.15
2 -0.57
22 0.15
3 0.14
4 0.14
5 -0.28
6 -0.29
7 -0.28
8 0.14
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0051E09600000032

>  <PUBCHEM_MMFF94_ENERGY>
30.7768

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18337103449994753721
15279308 128 18338517417842977949
16945 1 18335410249554184597
17990270 104 18266455597414818928
20201158 50 18339070596576872361
20645476 183 16950853496431185643
20645477 70 17616241924914964895
20711983 138 18271529710390717096
20871999 31 18334858264446698061
21501502 16 18192145112715690425
22213442 358 18339365274689343436
22713019 99 18411127014447798455
22713034 7 17328037962579436747
232386 152 17895453887466761416
23559900 14 18268425729964903750
2748010 2 18117833532994274781
3250762 1 18267295607298347393
57483677 78 18046923579623775118
81228 2 18333446547483083393
8199 65 16465580036634805535
8809292 202 18340207371646967670

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.57
2.88
1.04
3.37
0.17
0.33
-2.23
-0.62
-0.93
-0.06
-0.03
-0.16
0.71

>  <PUBCHEM_SHAPE_SELFOVERLAP>
486.55

>  <PUBCHEM_SHAPE_VOLUME>
158

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
