175381
 OpenBabel05082101313D

 53 54  0  0  1  0  0  0  0  0999 V2000
   -2.4069    0.6980   -0.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    0.4498    1.9382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593    0.9882    0.4340 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5566   -0.8598    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7689   -0.2902    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877   -0.2123   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922   -2.3227    0.3823 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1756    1.1351   -0.1471 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9374    2.0309    0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218    2.1446   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940   -1.2883    0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614    1.6608   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415   -2.4446    1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111   -3.2186   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190    1.2126   -1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894    2.1509   -1.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777    2.8093    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564    0.1674    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548   -0.8289    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847   -1.4797   -0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8759   -2.5026   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957    0.5757    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423    0.0329   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058   -0.9693   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7838   -2.5779    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7388    1.4731    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178    1.7641    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343    3.0292    0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219    2.0532   -1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    3.1536   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233   -1.6058   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -0.8927    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289   -3.4135    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911   -2.3263    2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -2.9953   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029   -4.2720   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514   -3.0944   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392    2.2453   -1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0226    0.6147   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    0.8491   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828    2.6001   -2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2349    2.9400   -1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    1.3612   -2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478    2.6569    1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    2.9779    0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789    3.7556    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9228   -1.5998    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9137   -0.3044    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252   -0.7283   -1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053   -1.9682   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7360   -2.9548   -2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8561   -3.3035   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8658   -2.0357   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  1  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 25  1  1  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 26  1  1  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  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
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
175381

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
11 0.14
12 0.28
18 0.66
19 0.06
2 -0.57
4 -0.28
5 -0.28
6 0.14
7 0.14
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 21 hydrophobe
3 12 16 17 hydrophobe
5 4 5 7 11 13 rings
7 3 4 5 6 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
0002AD150000001A

>  <PUBCHEM_MMFF94_ENERGY>
58.3352

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.402

>  <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 17968943118516098404
10366900 7 18261962950075411824
10616163 171 18341051813583018855
1100329 8 17764301039280957884
11118852 30 18131069354769093494
12553582 1 18412830204919267075
12596599 1 17988659457904250275
12633257 1 18195816158744259267
13004483 165 18339631279520914391
13083527 12 18264188322833959994
13140716 1 17977097191506147280
13544653 18 18334577979697881417
14117953 113 18199180703397275943
14178342 30 18124305004921595906
14223421 5 18337114445237443668
14251757 17 17679271154288449023
14576447 43 18268425918183731687
14787075 74 18057328503303449176
15099037 8 18336825277948081721
15183329 4 18342446068459737415
15375462 189 18413113870160273003
15537594 2 18340782532345528603
16945 1 18336272322521019992
17134984 74 17906993421384572415
17138139 8 17122255569732807423
17492 54 18116436027681992702
19591789 44 18050013482476386674
20281475 54 18411697682162252553
20645477 70 18335137557669367831
21285901 2 17677594489187080607
21421861 104 18267887024426408145
21501502 16 18262807254657054888
21524375 3 18261966236400548372
221490 88 18261400988196694034
23184049 29 18264206902820336211
2334 1 17761218013113903784
23559900 14 18192139409141091592
23598288 3 18059289860206330069
23622692 118 18338506461159963726
2748010 2 17906168447933178494
2871803 45 18338514261057722925
3797600 57 17489308641240663938
46194498 28 17316464400697018015
463206 1 18123748918716784063
5902787 121 17972035834408895586
6913067 236 18115854364725192292
7097593 13 18050568443474418802
9709674 26 18122621643897699623

>  <PUBCHEM_SHAPE_MULTIPOLES>
420.43
7.79
3.63
1.3
4.58
1.01
-0.03
4.13
-1.04
-0.23
-0.46
0.38
-0.11
-1.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
858.338

>  <PUBCHEM_SHAPE_VOLUME>
244.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
