173058
 OpenBabel05082101313D

 55 57  0  0  1  0  0  0  0  0999 V2000
   -3.2416    1.5360    1.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4249    1.6528   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614   -1.2142   -0.0768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3855    0.0449   -0.2556 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9575   -0.6649    0.3666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9287   -0.2055   -0.3164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0383   -2.1192    1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614   -1.1843    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550    0.9538   -1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158   -2.4490    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542    0.4838   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   -2.0550   -1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471   -1.7508    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253    1.1919   -1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800   -0.6573   -1.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323    1.0988    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693   -1.1672    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    0.8106   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620    0.0901    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047    0.4899    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8454    0.4955   -1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3434    1.8533    1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326    2.7658    1.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    0.6198    0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374   -0.2374    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179   -1.6243    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784   -3.0597    1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4155   -1.4632    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3084   -0.7217    1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596    1.9259   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    0.5306   -2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539   -3.0676    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658   -3.0508   -0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789   -2.3978   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -1.5090   -2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618   -2.9648   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339   -2.2148   -0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336   -2.5494    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    1.9973   -1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5753   -0.7306   -1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337    0.0445   -2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239   -1.6442   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449   -1.9329    0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939   -0.9464    2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    1.7002   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7464   -0.2385    0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4282    1.2694   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7211   -0.4728   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9214    0.6866   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601    1.8602    2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066    2.6608    0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011    2.0964    1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398    3.0013    2.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9195    2.6601    1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5642    3.5753    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  6  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  1  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  1  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  1  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 13 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
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  2  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
173058

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
11 -0.14
14 -0.29
16 0.66
17 0.14
18 -0.15
19 -0.28
2 -0.57
20 0.14
23 0.28
39 0.15
45 0.15
5 0.14
6 0.06
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
3 20 21 22 hydrophobe
6 3 4 5 9 11 14 rings
6 3 4 6 7 8 10 rings
6 5 11 13 17 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
0002A40200000002

>  <PUBCHEM_MMFF94_ENERGY>
64.3731

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.405

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18271514373025515064
10382601 240 18043538200522938035
11089746 13 18201709670561807016
11132069 177 17894908529546578630
11315181 36 18336543923842430308
11552529 35 18337952423290451922
11578080 2 16629147402319395349
12236239 1 18341041944090765397
12390115 104 18337122215002139274
12403814 3 16298097700816735486
12507557 5 17968093165984272533
12633257 1 18042957688738673170
12788726 201 18059013856912583264
12892183 10 18409735075059814234
13140716 1 17969225714421595476
13214271 11 18187076308414159950
13675066 3 18339644559470064342
13965767 371 17899990334972850017
14142880 1 18410572873398772637
14178342 30 18260561038390395363
14739800 52 17915997193212414632
14790565 3 17896893238820209548
15163728 17 16772684204361016825
15196674 1 18186516601287589122
15209294 21 18411983528999172968
1601671 61 18187367640852141156
16945 1 18040435456060982895
17844677 252 17989211486220126472
17980427 23 18411421734935306293
1813 80 15647054858978118182
19784866 170 18040999531670277902
19862831 5 11023833885527693942
200 152 18338506564814432471
20739085 24 17826249405627881028
21033648 29 17846211194107167544
21267235 1 17968385657420631370
21421861 104 17024011684956163138
21637258 2 13190350088542247969
22393880 68 11383842532392702954
23184049 59 18041564633048743679
23402539 116 18060694013595087124
23559900 14 18191577764699881773
3472631 163 17846218787678665225
34934 24 17967522467820243214
350125 39 18042412489953241683
4098825 35 15338288831466985305
4340502 62 18262530170165289681
474 4 18267302028548300467
5104073 3 18260543420824736674
633830 44 18269272374391061470
90127 26 18060424646748368632
9981440 41 18273216370166164387

>  <PUBCHEM_SHAPE_MULTIPOLES>
461.59
10.54
2.5
1.47
11.12
0.04
-0.12
5.42
1.43
-2.19
0.94
-0.72
0.26
-0.53

>  <PUBCHEM_SHAPE_SELFOVERLAP>
966.656

>  <PUBCHEM_SHAPE_VOLUME>
258.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
