73114
 OpenBabel05082101303D

 58 59  0  0  1  0  0  0  0  0999 V2000
   -1.0155    2.1134   -0.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0514   -0.3004    1.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -0.5180    0.7425 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6344    0.2818    0.4664 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0366    0.1300    0.0434 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4908   -0.2372   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878    1.6798    0.1402 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4388   -1.9928    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    1.8088    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408    2.3470   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8282   -1.7468   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603   -2.5199    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154   -0.5924    2.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870   -0.5811    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234   -0.0566   -2.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    0.5121   -0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293    2.2352    1.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4483    0.0697   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335   -0.5285    0.0035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8528   -2.0493   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9338    0.2263   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9009   -0.2807   -1.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950    0.0719    1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621   -0.0673   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -2.0905   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7804   -2.6533    0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    2.3518    0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    2.0733    1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    3.4305   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248    2.2558   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280   -1.8611   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875   -2.2495   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057   -2.4748    1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8832   -3.5801    0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760   -1.0754    2.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242    0.3913    2.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404   -1.1825    2.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763   -0.5474    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -1.6348    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697    0.9964   -2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680   -0.5747   -2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634   -0.4596   -2.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5174    0.0334   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3551    0.5156    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245    1.5505   -1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    3.2940    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460    1.7398    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926    2.1754    2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    0.0209   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777    1.1045   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751    1.8344   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668   -2.5609    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962   -2.3226   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8400   -2.4656    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9457    1.3055   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0132    0.6565    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6386    0.3772   -1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9852   -1.3393   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 51  1  0  0  0  0
  2 56  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  1  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  1  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  6  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  1  1  6  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  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 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19  2  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  2  0  0  0  0
 21 55  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
73114

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
15
2
14
4
11
13
8
12
1
10
5
9
7
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
19 0.42
2 -0.68
21 -0.29
22 -0.3
51 0.4
55 0.15
56 0.4
57 0.15
58 0.15
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 22 hydrophobe
3 6 15 16 hydrophobe
6 3 4 5 7 9 10 rings
6 3 4 6 8 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00011D9A00000002

>  <PUBCHEM_MMFF94_ENERGY>
100.4014

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.617

>  <PUBCHEM_SHAPE_FINGERPRINT>
11961588 58 17098065102941209772
12553582 1 18412550881568327499
12596599 1 18059304248394166079
12596602 18 12607401100627249975
12633257 1 14261355795046887247
12670546 56 17561363993727819081
12788726 201 17988653938691901272
12892183 10 13326855491685123287
13140716 1 18194960983938207970
13464513 79 17918273160379649902
13533116 47 18130781326615969131
13944108 23 16602066195258772477
14790565 3 17617663155046770213
15183329 4 18271235038103314293
15210252 30 16950564380549771069
15295992 7 12036027818795227668
15635459 17 18334849515940947087
15848700 24 18342452642836114797
1601671 61 18334856125668755917
16752209 62 18264762178147111137
16945 1 18335996328180749680
17357779 13 18335145275683595625
17492 54 18335715961389926134
1813 80 17775007868658510829
18186145 218 18336829788027544529
18222031 100 17846489336199922391
19862831 5 18114184124825930947
20645477 70 18335973268538117653
20775530 9 16984094958322807150
21285901 2 18114731634857201111
21637258 2 16415206624841902350
21756936 100 7851840670576519770
221357 26 18336816529880584221
221490 88 18192999437724787915
22289505 5 18261384525249146205
22393880 68 18262508316907658711
23402539 116 18410855486552320886
23557571 272 18129658570298256666
23559900 14 18411412951225668321
23622692 88 9511457793616886886
2838139 119 15864931978804358286
2871803 45 18408887313251102102
3004659 81 18187359874844972638
3060560 45 18412259562521319062
3323516 105 18334298698964311827
427121 178 11097855185588987652
4340502 62 15338540752488694114
46194498 28 17895474860087427951
54040823 5 18343586252636612606
543358 83 18409446960374834977
59682541 52 18265593465263136207
633830 44 17168142386105790319
6786 2 16408694483484465624
7164475 11 18191868920764681060
960060 61 18333726923206434583
9709674 26 18190738829334170139

>  <PUBCHEM_SHAPE_MULTIPOLES>
441.01
9.71
2.44
1.53
11.47
0.28
-0.14
-3.23
4.27
-1.19
-0.32
-0.22
0.06
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
890.792

>  <PUBCHEM_SHAPE_VOLUME>
257.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
