18826
 OpenBabel05082101303D

 46 46  0  0  0  0  0  0  0  0999 V2000
   -2.6441    0.2677    0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814   -1.0293   -0.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672   -2.7285   -0.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    3.0162    0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4279    2.4575    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240    2.2266    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375    2.5954   -0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515    0.9468    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465    2.4573   -0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5913    0.1340    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469    1.0256   -1.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -2.7125    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667   -0.4875   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453   -1.8036    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -1.9770    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254   -0.9281    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536   -1.8962   -0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175   -1.5643   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1253    3.0692    2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188    4.0501    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922    1.4131    1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350    3.0189    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0176    2.8635    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968    2.0084   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447    3.5950   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    1.8756   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608    0.3222    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    1.2235    2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928    2.9448   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963    3.0016   -1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670   -0.6638    1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737    0.7765    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167    1.0613   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267    0.5354   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433   -3.4212    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070   -3.3166    1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964   -2.4556    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8640   -1.1787    2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661   -0.9584   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    0.2577   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274   -0.9797    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905   -2.5134    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020   -1.4726   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4788   -0.6398    0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533   -2.8886   -1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678   -1.4655   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 18  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18826

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
11 0.28
13 0.06
16 0.28
17 0.28
18 0.66
2 -0.43
3 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 3 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
0000498A00000032

>  <PUBCHEM_MMFF94_ENERGY>
20.6189

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18335142045763038382
10382601 240 17689154938925001728
10759866 29 18113621192695911540
11615756 56 18411410734980494815
12403259 226 18410296938297286723
12596599 1 16988842808376235445
12633257 1 18409449227874883891
13402501 40 18410569621649470161
14251705 54 18411983589165618824
14251711 518 15963437869206968296
14251745 187 18340759330494410856
14363568 33 17471034916996242960
14931854 50 17689714160361013559
15635459 17 18338793519799686249
17357779 13 18413109484766613596
17859628 37 18051419757547696919
19049666 15 18337110064323822702
20397935 3 18114757039045443988
20510252 161 18261968331822713039
21141583 151 18124878949790834543
23590187 86 18338513144244887009
238 59 17982415417285300621
2748010 2 18124306366400075332
2803657 2 16393797741225688421
3524813 1 18340205288239539483
5283268 108 18117572931590355995
539174 4 17550427301884925107
57091435 65 17466797399177519660
57483677 51 18337674216778188788
58250162 1 16034356369161753146
6438718 38 17056126116741464408
8809292 202 18123191199447453732

>  <PUBCHEM_SHAPE_MULTIPOLES>
352.82
5.81
4.24
1.28
0.08
1.15
0.04
-1.36
0.27
-0.43
0.14
-0.15
0.06
2.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
666.853

>  <PUBCHEM_SHAPE_VOLUME>
215.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
