21972054
 OpenBabel05082101323D

 35 34  0  0  0  0  0  0  0  0999 V2000
   -3.1318    0.3733   -0.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485    0.8318   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648   -2.3287   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066   -1.4556   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593   -0.1552   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044   -1.7378   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079    0.9866    1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716    2.1842   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317   -2.1346    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -0.3433   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413    0.7910    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452    2.1071   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168    0.8811    1.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669   -3.3302   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5531   -2.4676   -1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    0.2460   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165   -2.3634   -0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809   -1.7888    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    1.7970    1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941    0.1039    1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9286    1.2351    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697    2.9002   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510    2.0933   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240    2.6172   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089   -3.1544    0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135   -1.6602    0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636   -2.2033    1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -0.2807   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7919    1.0383   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941    2.8354   -0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750    2.0153   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    2.5091   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    1.1191    1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    1.6778    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788   -0.0323    2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21972054

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 -0.29
11 -0.28
12 0.14
13 0.14
16 0.15
2 0.42
28 0.15
29 0.4
3 0.14
4 -0.28
5 -0.29
6 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 9 hydrophobe
3 11 12 13 hydrophobe
3 2 7 8 hydrophobe
4 3 4 6 10 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>
014F445600000061

>  <PUBCHEM_MMFF94_ENERGY>
31.5387

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 16467266683229366702
12696612 119 18124887754357636333
13764800 53 18268152135187239795
14251711 518 17398944363647907928
15775835 57 18272374109530154157
15852999 172 18195778878317398920
16945 1 18264783068446214590
17834069 17 18268735881477809907
19973954 147 18410578400594382206
20511035 2 18342447132762534070
21028194 46 18341604884916227122
21130352 189 18048876299722177470
21524375 3 18342171168028358638
21947302 44 18338790105121259934
22802520 49 18127719177715378548
230 275 18341887481174788140
23419403 2 14252574205696954982
23526114 1 17761492491462594215
2748010 2 18339651151649011838
2897 32 18054516802867722432
5084963 1 18270959020985304205
549884 4 17846221029434763404
63268167 104 17910955738371073738
66348 1 18411984671618339548
81228 2 17909265024516485634

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
4.09
2.78
1.17
0.12
0.61
-0.47
-1.63
-0.17
0.06
0.34
0.07
-0.36
0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
494.807

>  <PUBCHEM_SHAPE_VOLUME>
163.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
