132317227
  -OEChem-06192423283D

 27 27  0     0  0  0  0  0  0999 V2000
   -2.2955    2.4237   -0.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305   -1.0682   -0.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -0.0491    0.2356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376    0.1542   -0.1034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436   -1.2876   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039   -1.0670    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499    1.1876    0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101   -2.4777    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252   -1.6536   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224    1.3259   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627   -0.0785    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968    1.1820    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314    1.4083   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569   -1.8897    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704   -0.9806    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144    2.0712    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592    1.1974    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489   -2.8538    0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -3.3234    0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210   -2.1984    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840   -1.9045   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8757   -0.8206   -2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -2.5198   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894    0.1729   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541    1.8843    1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0986    2.3137   -0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231    0.7245   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317227

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
6
1
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.57
11 0.62
12 -0.14
13 -0.3
2 -0.57
24 0.37
25 0.15
26 0.15
27 0.15
3 -0.66
4 -0.73
5 0.3
6 0.3
7 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 4 donor
3 5 8 9 hydrophobe
6 3 4 5 6 7 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
07E3002B00000002

> <PUBCHEM_MMFF94_ENERGY>
41.8339

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18122059810466957180
100427 49 17331400281673697008
12423570 1 17989205927973432255
12932764 1 17987800864245929768
13024252 1 17750508666558812163
13380535 76 18411979187298660258
14325111 11 18410575054714690256
14614273 12 18339078319202675996
14817 1 18121241988669817231
15775835 57 18341619217264519321
16945 1 18264492956195053282
17844478 74 18263939893351338651
20511035 2 17909803476139786235
20653085 51 18340213976968922354
20871998 184 18127701640910416375
21296965 12 18412829066504890525
21524375 3 18340199687660493517
22802520 49 18198926836374891190
23211744 41 18340216201936314703
2334 1 18411700976143809712
23402539 116 18194954364776783342
23552423 10 18265330616620447755
23559900 14 18200033916384161982
241688 4 16110085249931300859
2748010 2 18411986823328538868
305870 269 18187638055839632730
369184 2 15575539401291683922
5084963 1 18271527507040917395
6333449 129 18270962465586213216
81228 2 18124308569449013369

> <PUBCHEM_SHAPE_MULTIPOLES>
245.83
4.1
2.51
0.91
3.46
0.06
-0.2
1.93
-0.29
-1.15
0
-0.15
-0.39
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
493.429

> <PUBCHEM_SHAPE_VOLUME>
143.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
