3018907
 OpenBabel05082101313D

 30 29  0  0  1  0  0  0  0  0999 V2000
   -0.0041   -1.3102    0.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743    0.5286    1.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -1.1969    0.2470 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9608   -0.0262   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930   -0.1295   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325   -2.5139   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487    1.3101   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515   -0.2335    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148   -1.4072   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223    1.0927   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    2.0936   -1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018    1.7923    1.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985   -1.0683    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -0.2198   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498    0.0362   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -0.0094   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136   -3.3456    0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -2.5021   -0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183   -2.7246   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369   -1.3350   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881   -1.6051    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597   -2.2777   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6980    1.1891   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336    2.0117   -0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1738    1.0264    0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    1.4870   -1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836    2.4262   -2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896    2.9819   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    1.2564    1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    2.7641    1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  1  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  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
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3018907

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
11 0.14
12 -0.3
2 -0.57
29 0.15
3 0.28
30 0.15
4 0.14
5 0.06
7 -0.28
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 5 9 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
002E109B00000074

>  <PUBCHEM_MMFF94_ENERGY>
39.5069

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18268144443096127734
12423570 1 12588433279449042840
12897270 3 18265893747278909223
13380535 220 18338234860613552135
14128692 85 18272088279504078119
14817 1 14855853103332342032
15775835 57 18128547144072524813
16945 1 18343297037616878321
18185500 45 18270691843970708634
19973954 147 18335421292062600797
207724 885 18194969530685788779
21040471 1 17834397096111553912
21947302 44 18113893905232450127
23419403 2 17336979912601216552
23552423 10 18410576227477982983
241688 4 18116993286677230496
2748010 2 18335697209093323551
305870 269 18339630260964896824
5084963 1 18196949978381001796
63268167 104 18338805506868793016
7364860 26 18343860034846854626
81228 2 17617669752200121034

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.65
2.5
1.04
2.65
0.4
0.05
0.8
-0.39
-1.36
-0.32
-0.2
-0.51
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
451.688

>  <PUBCHEM_SHAPE_VOLUME>
143.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
