545936
  -OEChem-05162401373D

 41 40  0     0  0  0  0  0  0999 V2000
    0.2822   -0.6624   -0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458   -1.5247   -1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    0.4729    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545   -0.1591   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   -2.3221   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260    1.5192   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264    0.6231   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9931   -3.2255    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074   -1.4148    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971    2.5871    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089   -0.1566    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217    3.5876   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    0.6754    0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053   -1.3167    0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -0.9056   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924   -2.2530   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    1.0018    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565    0.0957    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   -1.0223   -1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795    0.4650   -2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394   -2.9499   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341    2.0241   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876    1.0501   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601    0.9657   -1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    1.5354   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6914   -3.9146    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -3.8315    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921   -2.6625    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354   -1.9774    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081   -0.5291    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681   -1.1597    1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307    3.1272    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518    2.0991    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403   -1.0240   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992   -0.5437    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962    4.1209   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254    3.0841   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745    4.3251    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944    1.0582    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292    1.5276    1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    0.0688    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
545936

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
8
4
6
13
3
2
7
9
11
12
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 12 hydrophobe
1 13 hydrophobe
3 1 2 5 hydrophobe
3 3 6 10 hydrophobe
3 4 7 11 hydrophobe
3 5 8 9 hydrophobe

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0008549000000001

> <PUBCHEM_MMFF94_ENERGY>
16.3778

> <PUBCHEM_FEATURE_SELFOVERLAP>
31.2

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17761216513922514701
10130415 120 18119534489972174927
11357001 24 18409444821259445816
12500047 106 18340207367694703308
12532896 13 18268709411489051476
12716301 132 18269819978541969937
136203 1 18410575119054530984
13955234 65 17401775121112152777
14178000 22 18193265308906022460
14817 1 12918543198709305527
16945 1 18338814393172102223
17841504 4 17544481211479100779
19021347 4 18266462005506037557
19765921 60 17841700825300660281
20388701 513 18342749549593260390
20510252 161 18342740710508380336
20671657 1 17547857348031629245
20711985 344 18268128998246005930
21339142 126 18200589314846041278
21524375 3 18055066554170514820
21650355 55 18194396925466921274
220403 375 18196942071515092879
23402539 116 18272082859783040407
23419403 2 17414976231197355865
23557571 272 18272378598536057924
23558518 356 18335705992301846462
23598294 1 18335422357209358608
2748010 2 18052002241212639215
305870 269 17905044750949153708
3071541 236 18409444761024492900
3084891 72 18409726300774346791
7364860 26 17257654417802052281
81228 2 18269296671126010635
84936 182 17478890481005858736
88987 49 18338250288421098308
90316 7 18268153234704148682

> <PUBCHEM_SHAPE_MULTIPOLES>
267.53
5.53
3.97
1.07
7.64
1.15
-0.11
2.24
1.6
-5.55
0.58
0.32
-0.18
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
479.221

> <PUBCHEM_SHAPE_VOLUME>
175.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$