221668
 OpenBabel05082101313D

 38 38  0  0  1  0  0  0  0  0999 V2000
    0.3228    0.6932   -0.7394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355   -1.1216    0.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859   -1.2049    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622    0.3342    0.1231 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9632    1.1900   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777   -1.9180   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678    0.1285   -0.2986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8932   -1.6290   -1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441   -1.6750    1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508    1.1083    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606    0.8720    0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    2.6744   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4494   -0.0583   -1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185    0.6062    1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744    0.6103    1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2392    1.0063   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992   -2.8852    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909   -2.1271   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124   -2.7224   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9326   -1.3156   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127   -1.2357   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950   -2.7690    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198   -1.2781    2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022   -1.4378    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445    1.2321    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    2.1040    0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8845    0.8378    1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114    1.6670    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6915   -0.0369    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001    2.9553    0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    3.2925   -0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054    2.9374   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405   -0.6592   -1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -0.5856   -2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444    0.9043   -1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851   -0.4043    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322    0.6202    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282    1.2628    1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  1  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  1  0  0  0
  7 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
221668

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
2
6
4
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
4 0.28
6 0.28
7 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
3 3 8 9 hydrophobe
3 5 11 12 hydrophobe
6 1 2 3 4 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
000361E400000002

>  <PUBCHEM_MMFF94_ENERGY>
52.9308

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.476

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17834108646144806573
11132069 177 18411425016363835249
12382932 28 18335988652704946169
12423570 1 15402391715847712131
13024252 1 11747198148518768023
13380535 76 18409721837912494483
13380536 127 17896615044686322300
13538477 17 17677062324868100752
13581323 91 18260263040637398360
13764800 53 18335434477348572513
13839132 238 18272367572980209396
14614273 12 18335404777792054653
14817 1 13309785436351191309
15219456 202 17847066605632148852
15490181 7 18268707208408016981
15775835 57 18342175523077568137
16945 1 18261402139041927973
18186145 218 17916309338018042849
20511035 2 18119536439855490454
20525323 117 18268706276157552931
20645464 45 18202282511239309416
20653085 51 16987730004093644577
20871998 184 18340492265306791567
21028194 46 18266745679574517097
21040471 1 18263369100734874116
21501502 16 18341882000923326922
21524375 3 18121782729547771325
22802520 49 18270983274718580374
2334 1 17976827802240600013
23402539 116 17984963037108287447
23419403 2 15978030072340704639
23557571 272 17988082330126466078
23559900 14 18128548077061740494
25610 171 18264488558206636160
2748010 2 18340779241936154999
276578 36 18265065642929167889
305870 269 18045489825051050760
5084963 1 17972046837983219325
53812653 166 18341618083725254712
6333449 129 18272080634567578421
69090 78 18202274784677481639
7364860 26 17910669873869305767
81228 2 18339928241680157075

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.52
2.31
1.21
2.21
0.36
-0.07
1.45
0.88
-1.53
0
0.33
-0.27
0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
543.083

>  <PUBCHEM_SHAPE_VOLUME>
166.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
