100936
 OpenBabel05082101313D

 39 39  0  0  0  0  0  0  0  0999 V2000
   -3.1885    0.6285    0.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445   -1.4368    1.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056    0.4997   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490   -0.5926   -1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620    1.9196   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3778   -1.0903   -1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1169    2.1691   -0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078   -1.6572   -0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754    1.8068    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788   -1.7150   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    1.5644   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800   -1.7536    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032    0.7805    0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456   -0.6141    1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7767   -0.5090    0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2679    0.1897    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945   -0.2244   -1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005   -1.4900   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582    2.6061    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552    2.2396   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355   -0.2905   -2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5319   -1.8775   -2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460    3.2354   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859    1.6520   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641   -2.6653   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991   -1.0675    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155    0.9332    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889    2.6186    1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294   -0.8852   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224   -2.6168   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9616    2.5403   -0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759    1.0651   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917   -1.8126   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247   -2.6953    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448    1.3933    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946    0.6896    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722   -0.5641    1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402   -0.9118    2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8657   -0.4129    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
100936

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
15 0.66
2 -0.57
3 0.28
39 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00018A480000001A

>  <PUBCHEM_MMFF94_ENERGY>
33.7035

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18412261774824732256
10980938 120 18272654566678483750
11086676 242 18411129226150298680
11132069 177 18129642167659676698
11471102 22 18410295825926487898
12382932 28 18131056139439124668
12400797 245 18335421278850690178
12633257 1 18263367984259701043
12696612 119 18412822478119978054
14251705 54 18409450262998892584
14251711 518 18125137373947352870
15375462 189 18340761645840674528
15775835 57 17917424367346386824
16945 1 18271800259002450884
17834072 14 18334290964376863415
18981168 100 13037799296786293225
20261772 1 18271801358872625202
20671657 53 11314297348046321146
20724930 14 18412546496395791756
22959321 45 18342735247721514174
23463225 33 18410007758191094388
23590187 169 18342733048629583085
2748010 2 18126555718166687932
528862 383 18338240465371793637
84936 31 16199313066429803359
9882013 296 18343303712344612227

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
6
2.52
1.31
1.6
0.54
-0.01
-1.21
-2.94
-0.92
0.41
0.29
-0.44
0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
560.063

>  <PUBCHEM_SHAPE_VOLUME>
181.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
