166220
 OpenBabel05082101313D

 38 38  0  0  1  0  0  0  0  0999 V2000
   -3.3939    0.8396    1.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569   -0.0372   -0.5867 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9361   -0.6558    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222    1.4612   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742   -0.6611   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674    0.5437    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    1.6895   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341   -1.1243    1.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426   -1.8279   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452    0.0339   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232   -0.5054   -0.4475 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3406    0.4293    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310   -0.4893    1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3242    0.3038   -1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445   -0.1301   -1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    1.7197    0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003    2.0637   -1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804   -1.7291   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866   -0.5731    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426    2.6717   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -1.9753    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6807   -1.4506    1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327   -0.3261    2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895   -2.6210   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804   -1.5110   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508   -2.2688   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202    1.1109   -0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7403   -0.0821   -1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026   -1.5475   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -0.0654    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    1.4135    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7904   -0.1472   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934   -1.0974    1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4169   -0.9052    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2812    1.3647   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3150   -0.0756   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2275    0.2289   -2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5471    0.7878    2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  6  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  6  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
166220

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
21
40
4
35
55
30
41
53
31
11
46
23
15
9
10
33
48
38
7
36
17
32
37
1
27
18
29
50
43
8
39
14
24
47
12
51
16
54
2
20
26
52
5
25
19
49
42
6
45
34
22
28
3
13
44

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
12 0.14
13 0.28
20 0.15
3 0.14
38 0.4
4 0.14
6 -0.28
7 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 14 hydrophobe
3 3 8 9 hydrophobe
5 2 3 4 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0002894C00000004

>  <PUBCHEM_MMFF94_ENERGY>
30.4778

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18342173367014476718
10980938 120 18411134753498856630
11471102 20 18410568496520909268
11615757 297 18341048609716575717
12346645 6 18272365373914736678
12500047 106 17095514106989091147
12932764 1 17894915122495587599
13296908 3 17821730529007358959
14144814 61 18343584044843788559
14252887 29 18409169896224048774
15309172 13 18413390955749329639
15375358 24 17530954796285227053
15653759 3 17167861971996499213
15775835 57 17967806163368976915
16945 1 18411983585408436076
17844478 74 17821445759505967421
18186145 218 18334864896123985979
19049666 15 17459737143199912581
1986462 14 14549023191106339293
200 152 18201710791374100687
20279233 1 17530681013674188075
20281407 28 17385445405974755303
20645477 70 18263350434949930999
20871998 22 18268708299704652870
21730867 7 18260546736038269958
23048698 100 18342173371573064463
231179 274 18187637020610122100
23402539 116 13623522468165046702
23402655 69 18412535509922417541
23557571 272 15864337013769073262
2748010 2 18194107517986029228
3248919 1 18130785664037273951
3268164 11 15554440787294880685

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
7.79
1.49
1.23
4.76
0.03
-0.34
0.59
-0.3
-1.14
0.02
0.85
-0.21
0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
554.442

>  <PUBCHEM_SHAPE_VOLUME>
173.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
