5366038
 OpenBabel05082101313D

 30 29  0  0  0  0  0  0  0  0999 V2000
    1.3463    0.7858   -0.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283    2.1831    0.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632   -0.0694   -1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649   -0.3110    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -0.1358   -1.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2885   -0.2689    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603    0.8859   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7318   -0.4418    1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054    1.1082    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075   -0.0790    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957   -1.2073   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679   -2.4497    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142    0.9101   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044   -0.8174   -2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962   -1.2808    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630    0.4530    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488    0.0360   -2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879   -1.1431   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6660    0.6876   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321   -1.0608   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704    1.9005   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015    0.7157    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8239   -0.4144    1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908   -1.4010    2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3333    0.3581    2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698    0.0056    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405   -1.3059   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799   -3.2750    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2259   -2.3285    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850   -2.7241   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  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  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  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>
5366038

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 -0.14
11 -0.29
12 0.14
2 -0.57
26 0.15
27 0.15
7 0.28
9 0.71

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
1 8 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>
0051E11600000047

>  <PUBCHEM_MMFF94_ENERGY>
19.5006

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 8646487389155432305
12006461 19 17967258589477538171
12932764 1 18271516593560887981
13533116 47 18412262874473977659
14123255 352 11527364023002917202
14251710 61 17894354354274750523
14252887 29 18040714796380840464
14366163 111 10303825250605070259
15342816 4 15285638867183134835
15375462 189 18342730798309423374
17041 49 17561358487178740816
18915474 69 13840265896665836547
19107657 162 17458060495484135195
19107657 47 18272926116513456357
19782 4 13254791313762822595
201361 129 17986946560654114448
20432913 95 18334574663867207923
20645477 70 18191562264088889215
20724930 31 17822292366596015970
20767249 442 14908185256893695853
328317 168 10591746671935668507
5352402 22 18260555515215446547
548570 60 12823292386320907475
59345606 37 17967814920538437211
7615 1 17130685331845589261
88987 49 14691996046271834852
94968 8 17821731611260217250

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.65
1.8
1.37
7.26
0.31
-0.06
4.09
3.73
-2.81
0.41
1.15
-0.1
0.75

>  <PUBCHEM_SHAPE_SELFOVERLAP>
432.987

>  <PUBCHEM_SHAPE_VOLUME>
149.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
