673160
 OpenBabel05082101313D

 33 33  0  0  0  0  0  0  0  0999 V2000
    1.2612   -0.2210   -1.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663    1.9847    0.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6801   -2.4875   -0.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7895   -1.0611    0.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903   -0.7714    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666   -1.9361    0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720    0.1632    1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427   -1.3027   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810   -0.1691   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473    0.9365    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    0.9763    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911   -1.2374   -0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330   -0.0906    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336   -1.1975   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873    2.6653   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319    3.7979   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329   -0.0495    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -0.2252   -0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307   -1.5762    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2391   -2.6080    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2387   -2.5279    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112    0.2752    2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    1.1622    1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -0.2006    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717    1.8422    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365   -2.0900   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793   -2.0322   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383    2.0147   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126    3.0715   -1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996    4.3605   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    4.4837    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176    3.4207    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5757    0.9528    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  2  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
673160

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
40
17
44
24
31
8
32
30
39
42
18
22
41
14
45
11
6
15
46
35
43
37
10
19
27
12
38
47
26
34
25
48
49
16
28
23
13
7
29
21
3
9
20
33
4
5
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 0.08
11 -0.15
12 -0.15
13 0.09
14 -0.15
15 0.28
17 0.42
2 -0.36
25 0.15
26 0.15
27 0.15
3 -0.57
33 0.06
4 -0.57
5 0.06
8 0.66
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 5 6 7 hydrophobe
6 9 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
000A458800000028

>  <PUBCHEM_MMFF94_ENERGY>
63.0812

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 17240761740043084326
10989021 7 18409731755013261828
11578080 2 17458610216606450740
12251169 10 17917985045093686738
12553582 1 18411131420710158774
12592029 89 18192437595772819216
12644460 14 18265351657976558377
12824470 246 17024301933981535362
13140716 1 18198340856627649411
14022349 108 18339642359951274592
14181834 199 18337948012469445309
15422964 175 18266180539156470719
15475509 35 17385449851587778147
16945 1 18413108376992027495
200 152 15213306274710549450
20559304 39 18411711997034971245
20645476 183 17107922348732540372
20645477 70 18262794202878812875
21029758 27 18409169883238803348
21501502 16 18126284388108516991
21501925 9 18342176678835142843
21650355 55 18191859033628600850
2255824 54 18338242690069946509
2297311 6 18268719307927502166
23366157 5 18115870882921207301
23388829 49 18129082584512281300
23419403 2 17984950796493983937
23532345 42 18343024345853744575
23558518 356 16826152754534944204
25147074 1 17986953158124613079
2748010 2 17983864380442344719
305870 269 18049724319265961101
394222 165 18055374666734849049
43471831 8 17762051438353391172
5902787 121 18333734632467210155
7364860 26 18339367486175799948
81228 2 17978796700958567177
81539 233 17972884936347864421
90316 7 18193270785152575984

>  <PUBCHEM_SHAPE_MULTIPOLES>
326.37
6.43
3.15
1.08
4.39
3.38
-0.11
-3.7
-2.75
-2.92
0.5
-0.33
-0.18
-0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
670.939

>  <PUBCHEM_SHAPE_VOLUME>
187.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
