71752072
  -OEChem-05072418043D

 32 34  0     1  0  0  0  0  0999 V2000
    0.2540    0.6717    0.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283   -1.6200    0.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711   -0.3527   -0.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7094   -2.4539   -0.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624    2.2487   -0.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904   -0.4178    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241    0.2337    1.0886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8100   -1.2561    0.9257 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7207   -0.6084   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333   -0.1190    1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819    0.6267    0.5491 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5752    0.5714   -1.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1864    1.0625    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070    0.8605   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908   -1.4626   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456    2.0153   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427    0.5793    2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324   -1.7986    1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833   -0.7326   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065   -1.5348   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646   -1.0097    1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302    0.0979    2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604    0.5106    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466    1.4639   -1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934    0.3584   -2.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309    1.1930    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950    1.9851    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4194    0.0263   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558    1.7527   -0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727    2.1052   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948    2.7804    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758    3.1437   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  1  0  0  0  0
  5 32  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71752072

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
4
2
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
11 0.28
15 0.66
16 0.28
2 -0.56
3 -0.43
32 0.4
4 -0.57
5 -0.68
6 0.56
7 0.28
8 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
5 1 2 6 7 8 rings
5 3 7 8 11 15 rings
6 6 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0446D98800000001

> <PUBCHEM_MMFF94_ENERGY>
27.6836

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.24

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17978223855785279919
11206711 2 18269834370887616363
11471102 22 13695868172988547076
11640471 11 18040431092368896188
11769659 78 11455882555455691672
12138202 97 18201999927928927902
12423570 1 16985167274280499618
12491281 212 17967535705088745768
12716758 59 18272939310083329314
12932764 1 18271537476050388546
13024252 1 17531534311869759651
13299463 15 17632589278743119390
13571099 52 18411132524474282872
13764800 53 18042143032089401329
14614273 12 18272657886662108923
15775835 57 18261393308378463136
15852999 172 17845645958909501222
16945 1 18340762753630740539
17134986 127 18193841435887394021
17357990 137 17603878788337790788
1741750 31 18341051813678023049
18186145 218 17916309346602592409
18522853 303 18335989735026070788
19868273 293 18411703175008543252
20511035 2 18045501906910300435
20525323 117 18260267494507817648
20645477 56 18343589559349948032
20653085 51 18262809462264580539
21069387 34 16485571997174924294
21524375 3 18190741934199503001
22094290 62 18043530499646335656
22802520 49 18058189279068010182
23402539 116 18267013049757561935
23557571 272 18129662035735315312
23559900 14 18059863814672812190
2748010 2 18269005201860745907
305870 269 18041278764410303202
77492 1 17749101236236076248
8030462 33 18187643669367332242
81228 2 18198068173486027659
88987 49 18341603832865517584

> <PUBCHEM_SHAPE_MULTIPOLES>
299.93
5.38
2.04
1.3
1.57
0.02
-0.12
2.85
-1
-2.06
-0.38
0.7
-0.11
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
640.593

> <PUBCHEM_SHAPE_VOLUME>
168

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$