5084146
 OpenBabel05082101313D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.1754    1.6430   -0.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619   -1.7910   -0.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939   -0.5073    1.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696   -0.0754    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873    0.2381   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685   -1.5718    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    1.9989   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839    1.3299   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -2.3562    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886    0.0677   -0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454    1.9785    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695   -0.5540   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261    1.3568    1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380    0.0905    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412   -1.8478   -1.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997    0.3084    1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    0.4630   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502   -0.1256   -1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956   -0.2744    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162   -1.7387    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967   -1.9432   -0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0467    1.7235   -2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743    3.0890   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337   -1.9300    2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9534   -2.3981    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958   -3.3902    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870   -0.4353   -1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315    2.9640    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4423    1.8637    2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170   -1.3924    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2769   -2.8983   -1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6489   -1.4042   -2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584   -1.3329   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  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 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5084146

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
116
76
14
61
42
83
113
129
123
92
88
39
67
30
27
125
12
127
7
37
55
112
115
45
16
78
74
119
126
23
114
63
38
33
21
117
86
122
71
52
73
41
84
65
40
89
49
29
87
68
31
111
54
60
22
36
56
51
19
59
109
70
69
35
32
8
100
99
28
50
121
95
104
9
46
120
66
103
10
34
107
57
90
62
96
110
48
24
101
97
79
128
43
13
91
64
2
75
15
124
93
77
108
58
20
72
102
47
11
118
44
53
98
85
18
26
80
105
106
4
25
6
81
5
17
82
94
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 0.08
15 0.28
2 -0.36
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
5 0.28
7 0.42
8 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
1 9 hydrophobe
6 8 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
004D93F20000004C

>  <PUBCHEM_MMFF94_ENERGY>
46.5535

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
11137873 295 17967244304194635831
11578080 2 18126539388559363489
12251169 10 18272094872563616608
12553582 1 18261114071638701062
12633257 1 17346600746670992346
12824470 246 18198898309059952743
13083527 12 15551887867081090405
14251757 17 17682076003581100839
15375462 189 18268440190175407456
16945 1 17630633243547532429
20291156 8 18335704901722655042
20361792 2 17894916213422542836
20442098 301 18341612560582155666
20645477 70 17823407374106983102
20653085 51 8358269188787994956
212916 134 16987458425074882489
21731516 1 18334296444486081726
22112679 90 18059863929871784663
22445834 79 18410022039189397216
22620623 9 15285636655549635051
23388829 49 18412543240652423502
23419403 2 16341131534293935473
23559900 14 17202784660218116300
23598291 2 18340216270861500804
23598294 1 17489035983879284732
2748010 2 17695377801028384733
4072396 5 18128560218622744601
6338986 31 18269823367118055365
85463 6 17774705558832325446
90316 7 18130797754217504569

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
6.34
2.55
1.36
4.51
0.28
0.01
4.02
-1.24
0.23
0.3
-1
0.22
-1.74

>  <PUBCHEM_SHAPE_SELFOVERLAP>
584.95

>  <PUBCHEM_SHAPE_VOLUME>
172.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
