208902
  -OEChem-04262405253D

 40 42  0     1  0  0  0  0  0999 V2000
    3.4422   -2.3525   -0.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171   -1.0917   -0.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693    0.8849   -0.1634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    1.0635   -0.1113 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2803    0.5054    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980    2.5734   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746    2.8248    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790    1.5136    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074    0.5636   -1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7513   -0.7791   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805   -2.0285   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008   -1.0355    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302    1.2535    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    1.1878   -1.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671   -3.0324   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052   -0.0474    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543   -0.2322   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5233   -0.2840    1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4353   -1.4872    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339    0.8647    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314    3.1952    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861    2.8474   -1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465    3.0018    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478    3.6627    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279   -0.5232   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678    0.7598   -2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452   -2.2291    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133   -2.0316   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2048    2.0470    0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516    2.2765   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355    0.7896   -2.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738   -3.4624    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274   -3.8564   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0522   -0.2789    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0019    1.5368    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437   -0.3132    2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1048    0.6345    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767   -2.4218    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8991   -1.4878    2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2321   -1.4768    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  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 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
208902

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
2
17
8
7
19
18
12
9
4
3
16
15
11
13
6
10
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.14
11 0.14
12 0.08
13 -0.15
14 0.3
15 0.28
16 -0.15
17 0.57
18 0.06
2 -0.57
29 0.15
3 -0.73
34 0.15
35 0.37
4 0.14
5 -0.14
7 0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
1 3 donor
5 1 10 11 12 15 rings
5 4 5 6 7 8 rings
6 5 8 10 12 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0003300600000001

> <PUBCHEM_MMFF94_ENERGY>
42.7037

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.702

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18127132098240029523
10493431 412 18126555958922648896
10967382 1 18341036476655439244
114674 6 18259989279670462771
11552529 35 17844804996261515383
11796584 16 17024290943181213554
12035758 1 18339910628509965272
12363563 72 17023188266653176249
12506688 2 18338514119091712956
12553582 1 18270954648809070894
12596602 18 17131552846815225683
12633257 1 18410571829426431323
12892183 10 18272938223931565345
13140716 1 18125421250116613784
13402501 40 18259990387708487531
13533116 47 18340774840591819227
13544653 18 18408322159947822469
13911882 115 18261403281287185106
13941206 138 14236342540743519191
14251705 54 18338232661294819564
14252887 29 18408323293513376449
14386348 63 17967250910402976099
14790565 3 18050288360537097588
14863182 85 18410301328307264454
15375462 189 18131344211216635105
15422964 175 18335980878787993853
15475509 84 17702107954230084977
16945 1 18198319824594807060
18785283 64 18190743231190481624
20645477 70 18264469802548658845
21197605 99 17905616845479422419
21427221 339 17703242723655109019
21673915 165 18268706293759876631
221490 88 18266176128609932686
23557571 272 17531793667670165437
2748010 2 17910650104820807100
33824 294 18410852187695528234
3737641 26 18198915712220132278
458136 41 18266182918578947724
5104073 3 18339354150481571280
5282274 181 18193000532872804971
5352402 22 18335990826306414523
7097593 13 18273217504211408573
9795274 37 17826789231393394203

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
9.06
3.04
1.13
12.04
0.53
-0.02
4.13
3.44
-2.45
0.01
1.25
-0.04
1.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
798.933

> <PUBCHEM_SHAPE_VOLUME>
211.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$