83036
  -OEChem-09042104203D

 40 39  0     0  0  0  0  0  0999 V2000
    0.7149    0.3494   -0.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361    1.5056   -0.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2024   -1.1258   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4127   -0.6972   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7291   -0.8960   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934    0.5197   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719    0.2444    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838    0.3159    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    1.3974    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0084    0.1501   -0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3728   -1.5625    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8064   -1.9214   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6652   -1.0080    1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893    2.7285    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5928   -1.9210   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3753   -0.4695   -0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582   -1.8188   -0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474   -0.6958   -1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409    1.4002    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    0.7711   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    0.0641    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    1.1678   -0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1056    0.1041    1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919   -0.5123   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    1.2106    1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    0.5361   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815    0.9414    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802   -0.0618   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586   -2.4430    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4170   -1.8288    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -0.7722    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5361   -2.7390   -0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189   -2.2981   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5358   -1.6972   -1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7599   -1.3459    1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4132   -1.8024    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468   -0.1249    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162    2.8285   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212    2.8514    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342    3.5633    0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 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 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83036

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
31
2
22
17
28
3
27
33
26
20
29
25
30
23
11
36
21
6
16
34
35
12
8
19
32
10
13
14
5
9
24
7
4
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
7 0.28
8 0.28
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 3 10 11 hydrophobe
3 4 12 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001445C00000001

> <PUBCHEM_MMFF94_ENERGY>
22.9345

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.335

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 9223228572125698991
11046707 91 18413105048323826975
114248 4 16443068317491803983
11543360 7 16515410685094002175
11806522 49 18410012148006347540
12346645 44 8646774395707356021
12596602 18 14333118698140625543
12841375 25 18411138043465352485
13167823 11 18187926132144426722
13740256 8 18410298050920026635
14123255 52 8502653701193282821
1420 369 18411420574935517578
14251752 14 17531518777389573661
14252887 29 17703796881757935870
15342816 4 18335425625916769718
17834072 33 18409451414340265284
200 152 18040436560162703922
20281475 54 18270401710735613589
20300324 65 13695868138687032639
20374829 77 18408316679664426647
20621476 91 18198318780659441122
20645477 70 18265601264670141263
20671657 53 18334016098785511741
20871999 31 18187643570388081037
21354914 55 11600003236815733658
21499 59 8502376611795029857
221490 88 18192153908892692987
22485316 2 18409164381290725588
231179 274 10231761080138470036
23402539 116 17240482472769163412
23403322 49 18333449829054225923
235170 7 16008742498553148339
23532345 42 18343290479608116272
23557571 272 17844536500507122772
314194 84 18410576214303138674
351380 3 18410577288050393259
53428517 29 14405187257271718723
548570 60 9007059058577070351
7062679 13 18041847341182884939

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
11.62
2.18
0.98
0.77
0.99
0.2
-7.32
0.51
0
0.08
-0.17
-0.41
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
503.051

> <PUBCHEM_SHAPE_VOLUME>
177.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$