5280795
 OpenBabel05082101313D

 72 74  0  0  1  0  0  0  0  0999 V2000
   -7.7015    2.1662    0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -0.5333    0.2083 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4779   -1.4198   -0.5690 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3450   -0.4407   -0.8470 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5858   -2.4815   -1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639   -1.8918   -1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835    0.8919    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118   -2.0312    0.2412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8005    0.3996   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   -1.2105    1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446    1.8180    0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730    1.8022    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858   -0.9695    0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465   -2.9932    1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0719   -0.0119   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2354    0.0003    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1427    0.9805    0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406    0.8315    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8397    1.9999   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157    0.4195    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4984    1.3834    0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8470    2.8204   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8084    1.2726   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8336   -0.9295   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9159    0.9861    0.3234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0868   -1.0618   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8957    0.2300   -1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1841   -2.0275    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -0.8205   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7329    0.0944   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -2.6344   -2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648   -3.4755   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709   -1.9593   -2.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4852   -2.4536   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    1.3286   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    0.9378    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456   -2.6098   -0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239   -0.7133    1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041   -2.2472    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7433   -1.0679    2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263    2.8436    1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270    1.5358    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335    2.4241    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    2.3248   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656   -1.5287    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9603   -0.4523    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215   -3.7619    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   -2.5751    2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702   -3.5825    1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786   -1.0010   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141    0.5540   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8327   -0.5968   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8964    0.4218    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5405    1.5289    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507    1.8598    0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4168    2.6848    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2719    2.3864    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4837    1.4786    1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500    2.2247   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3672    3.6388   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0794    3.2646   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900    0.6548   -1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4143    1.9992   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    0.6328   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3837    0.3607    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8239   -1.4117   -1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7325   -1.8291   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4700    0.8700   -1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9179    0.0061   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5353   -3.0160    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359   -1.9974    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6966    2.6190    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 72  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  1  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  6  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 11  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 37  1  6  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 16  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 18  1  0  0  0  0
 15 50  1  0  0  0  0
 16 17  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 19  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 20  2  0  0  0  0
 18 55  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 56  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 27  1  0  0  0  0
 25 65  1  1  0  0  0
 26 27  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280795

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
8
3
4
5
2
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
12 0.14
15 -0.15
18 -0.15
20 -0.14
21 0.14
24 -0.14
25 0.28
26 0.14
28 -0.3
4 0.14
50 0.15
55 0.15
70 0.15
71 0.15
72 0.4
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 14 hydrophobe
3 19 22 23 hydrophobe
5 2 3 4 5 6 rings
5 8 13 16 17 19 hydrophobe
6 2 4 7 9 11 12 rings
6 20 21 24 25 26 27 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0050941B00000008

>  <PUBCHEM_MMFF94_ENERGY>
100.5951

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.659

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18333172760787775113
10670039 82 15913338965648042352
10673678 19 18272093837935382300
10906281 52 18342468027641155635
11135609 187 18267306624406803512
11315181 36 18409728483318677581
11578080 2 17532635867648813548
12522641 126 17774451486554468822
13899415 154 17561081414886465296
14114211 68 18337121120661081150
14251764 18 18343580742552027545
1454969 45 18343016709391232637
14787075 74 18334290989956951714
14790565 3 18270400619866570380
14849402 71 18342177799700996345
15361156 5 18412541020977290277
15461852 350 17060329735554640733
15840311 113 18407762525788301236
16120349 18 18334009506337916109
17857418 61 18342171129958916459
18681886 176 17917422181340064617
19319366 153 18335410280152225442
20511986 3 18041270002988638727
21033648 29 16199005216813477139
21521721 280 18186522098623857522
23559900 14 18272923934981261153
23569943 247 11455631853914928732
255183 451 18055640504543250318
3411729 13 18410294705420110430
350125 39 18343016705218032529
4073 2 18260833713264187347
4169191 19 18408885135808736845
4325135 7 18334011696770762732
4340502 62 17530683199923454882
4461854 278 17845099656878243223
49967989 163 16055444320205948709
5486654 2 18273215313646010902
5758199 1 18333732433512208064
6328613 192 18411138056312934785
67856867 119 18201712990556001409

>  <PUBCHEM_SHAPE_MULTIPOLES>
570.36
20.33
2.89
1.2
8.61
0.52
-0.01
-12.46
-2.34
-2.66
0.01
-0.63
0.35
-1.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1169.118

>  <PUBCHEM_SHAPE_VOLUME>
329.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
