5364397
 OpenBabel05082101313D

 30 29  0  0  0  0  0  0  0  0999 V2000
    1.9549    0.3160   -0.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436   -1.5861   -0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1532    1.2240   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551    1.0267    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8622   -0.1013   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    0.0646   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121   -0.7193    0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828   -0.7419    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -1.6963    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572   -1.0233   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388    1.0977   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227    2.1392    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517    1.9375    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240    1.6624   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581    1.9978    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748    0.7164    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -0.8160   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6999    0.0968   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487    0.0599   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6165   -1.0936    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0164   -0.0011    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0525   -1.5723    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654   -0.7221    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259   -2.5526    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862   -2.0650   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589    0.5048   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465    1.5945   -1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924    2.7868    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    2.7586    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959    1.6592    1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364397

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.66
11 0.28
19 0.15
2 -0.57
23 0.15
4 0.14
6 -0.29
8 -0.29
9 0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0051DAAD0000004D

>  <PUBCHEM_MMFF94_ENERGY>
9.767

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.251

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18334854983307850805
10751810 167 14476972202633134619
12500047 106 8502074237343595157
12932764 1 17387133074850758219
13922767 16 18335134242329135698
14251717 144 18410007741032174869
14325111 11 18408324363176393829
14897335 6 18411415154902613110
15531645 54 9438865871208502955
170605 34 18334573555517498312
17802600 8 18334852775652358716
18186145 218 18040715818862430367
19050596 39 18340208492733515825
19422 9 17988926635177204775
20606313 2 18410290285766984948
20645477 70 18342451500754668079
21079973 296 17823143479106778403
21524375 3 18409166645107716650
22096605 113 18411136952363960536
22959321 4 18408603626255632979
22959321 54 18413109489156838192
23402655 69 18340205198145667653
23532345 42 17386009502573564629
25610 137 18412548721526649729
328317 168 18268423714733860764
3286 77 18261954042423983718
449060 62 18411706525252047068
57483677 104 18271518779852072832
6333272 397 18188491388194521168

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.02
1.93
0.81
4.04
0.19
-0.02
1.42
0.36
-1.81
-0.18
0.22
0.09
0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
435.18

>  <PUBCHEM_SHAPE_VOLUME>
147.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
