20841446
 OpenBabel05082101323D

 44 44  0  0  1  0  0  0  0  0999 V2000
    2.9124    0.6200    0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041    1.6985   -1.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792    1.0693    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100    0.8118    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -0.2467    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698   -0.1640   -0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745   -1.5043   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -1.4113   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6166    1.7864    1.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    2.0254   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489   -0.1489    0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -2.7504   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290   -0.7691   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6149   -0.6671   -0.1824 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1052   -1.7407    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124   -3.1502    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555    1.6829   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261    2.8587    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7845    0.4058    1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0619    1.7544    0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554   -0.3028   -0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623    0.2337   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527   -2.0475    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4360   -2.0980   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998    2.6231    1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836    1.1035    2.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081    2.2107    1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730    2.9412   -0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223    2.3271   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878    1.5606   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845    0.3988    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926   -2.8733    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7582   -2.9085   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070   -3.5609   -0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8268   -1.3210   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375   -0.7768   -1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -1.5962    1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866   -1.6215    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -3.3783    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -3.3009   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907   -3.8809    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319    3.4436    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762    3.4787   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096    2.5322    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  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  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 31  1  0  0  0  0
 12 32  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
 14 15  1  0  0  0  0
 14 36  1  6  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20841446

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
11 -0.15
12 0.14
13 -0.29
14 0.42
17 0.66
18 0.06
2 -0.57
3 0.14
31 0.15
35 0.15
5 -0.14
7 0.14
8 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 16 hydrophobe
1 2 acceptor
3 3 9 10 hydrophobe
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
013E03E60000001E

>  <PUBCHEM_MMFF94_ENERGY>
42.1393

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18339077206573823363
12403259 226 18190456069655264159
12507560 14 18195805159285729422
13140716 1 18411142428864267363
14250199 8 18334297560708060679
14787075 74 17120576632250906029
15375462 6 18336263534743288015
15442244 35 18267302036869294106
15775835 57 18336557100232694172
16945 1 18194965377468374121
17492 89 18410571777808325731
18186145 218 18411702054275371231
192875 21 18199735964968320405
19591789 44 16968300899265853075
20559304 39 18411417311013067106
20600515 1 17841433627364505442
20671657 1 18410864252374765556
21501502 16 18413390942690003427
2255824 54 18260553325003658478
2334 1 18411985779788447619
23402539 116 17986094228546440831
23463225 33 18339641144364694871
23557571 272 17632014264268612432
23558518 356 18410017598293375211
23559900 14 18341884191145735890
23598291 2 18267311941121907374
312423 11 18340502092171138715
350125 39 18338801109043925401
352729 6 18343303648015438047
4409770 3 17106206595655251342
45790113 53 18336264522812534777
474 4 17823137998248415044
5262128 65 17343535407111372996
537710 114 18340488988579119109
58051976 100 18409732833192568919
6992083 37 18051980212341293370
7097593 13 18337104549696733954
7364860 26 18410853270259479698
74978 22 18410859832632034254
9709674 26 18411419522489571767
9981440 41 17975688704162826240

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
6.44
3.38
1.07
0.67
0.46
0.05
0.75
-0.24
-2.12
0.09
0
-0.52
-1.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
715.502

>  <PUBCHEM_SHAPE_VOLUME>
212.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
