170687
 OpenBabel05082101313D

 41 42  0  0  1  0  0  0  0  0999 V2000
   -3.4141    0.4017   -0.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141   -1.1657   -0.0946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8607   -0.1059    1.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3100   -1.5800   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660    0.9681    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5404   -0.6030   -1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301    0.4804    0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520   -2.2181    0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804    1.8763   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101   -2.4521    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9076    2.5399    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -1.2294   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870    1.8930   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238   -0.0818    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810    1.2768   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296   -2.0706    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9054   -0.6031    1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -0.7077   -0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012   -2.2955   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502    0.4754    1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322    1.6153    1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282   -0.1420   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456   -1.3835   -1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0200   -0.1199    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539    1.5157    1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134   -3.1856    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398   -1.6215    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437    2.6648   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765    1.3563   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0206   -3.2356   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685   -2.8519    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    2.6125    1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879    3.5751   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641   -0.8934   -1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543   -1.5544   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009    2.6948   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537    1.1760   -1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823   -0.3211    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751   -0.0006    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251    1.9842    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    1.1638   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  1  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  1  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
170687

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
37
38
5
19
12
4
11
8
29
28
42
26
14
36
41
18
44
39
17
32
9
3
30
45
7
23
25
31
40
10
24
16
35
15
27
13
34
43
22
20
6
33
21

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
6 0.28
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
5 1 2 3 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00029ABF00000025

>  <PUBCHEM_MMFF94_ENERGY>
38.1992

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18051420569644532556
10989021 7 18267585693425660034
12054548 360 17120879586723353782
12592029 89 18336835289907018121
13618510 140 18337677528482661220
13897977 150 18409449232079997913
1420 336 17908142427803074734
14250199 8 18342746174012956606
14251711 518 18194683661767987450
14251717 144 18410849971328775703
15775835 57 18202006533820685800
15881359 60 18120623930165015732
16945 1 18408325458197908035
18219364 16 18187929524894166987
18785283 64 18043267901589441793
20201158 50 18334292063366251616
20645476 183 17754752833097732044
21160774 45 16968023822145275244
21639500 275 18336816576323189159
2334 1 17978230783398541480
23388829 49 18342175514308285369
23419403 2 17261251083523964824
23557571 272 17274255183645079550
23590187 169 18340488867971907673
2748010 2 17978237384947950248
2897 32 18266745872979933684
537710 114 18273213101706218083
57005193 9 18340477946028322960
63268167 104 18411702118583725536
66348 1 17689439278549491456

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
5.22
2.86
1.06
0.53
0.04
-0.02
-0.32
-0.43
-1.87
-0.08
0.46
-0.03
-0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
588.713

>  <PUBCHEM_SHAPE_VOLUME>
182.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
