5365910
 OpenBabel01122615033D

 31 30  0  0  0  0  0  0  0  0999 V2000
   -3.4641    0.2426   -0.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702    0.9772    1.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7372   -2.0422   -0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705   -1.5626   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   -1.1667    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275   -0.1767   -0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    0.8896   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618   -1.0936    1.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023   -0.4983   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986    2.2056   -0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2603    0.9091    1.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626    0.3351    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6082    0.9810   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240   -3.0671   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -2.0971   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957   -1.6594    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -2.2450   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130   -0.0549   -1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -1.0480    2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099   -1.9945    2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297   -0.2297    1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601   -0.5909   -1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211    2.1589   -1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853    2.9818   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486    2.5114   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269   -0.0496    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3102    1.1956    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407    1.6424    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4146    0.8218   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3772    2.0498   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9364    0.6204    0.6863 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>
0051E09600000001

>  <PUBCHEM_MMFF94_ENERGY>
20.8989

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.318

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 15267342924808666953
11140007 195 14418679312884960416
122479 349 18115310102015726684
12251169 10 13045949001161546295
12616999 72 13182731585142005240
13618510 140 18339089292881112172
13764800 53 18191320457572366954
14250199 8 18269564857368393127
15061688 2 17630871889294633440
15276787 5 17023169544726962488
15775835 57 18114740533639222916
170605 34 18334574624969837527
17834072 32 18193842771970902412
18186145 218 18341622472949852655
20231682 184 18343021090379258998
20606313 2 18410572847080167364
20653085 51 18341344361096292350
20671657 1 18410860954008739510
20767249 462 18336828692626579460
20820808 20 18202278091491465947
21524375 3 18412542124151064302
21947302 44 18410297990869748650
22096605 113 18410857637951069423
22959321 54 18272371957893833817
230 275 18412267237828005618
23557571 272 17488170694135451590
23590187 173 18412256208067425709
328317 168 18059564853950588808
43658 37 18270958058796871132
449060 62 18412830165958508989
474 4 18408044004769977749
5262128 65 15266517243321861688
6333272 397 18259989296701865211
94968 8 10087639321074037196

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.08
2.03
1.22
5.25
0.07
0.46
-4.81
-0.65
-1.41
-0.29
-0.38
-0.01
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
483.388

>  <PUBCHEM_SHAPE_VOLUME>
159.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$