54711398
  -OEChem-05062416323D

 30 31  0     0  0  0  0  0  0999 V2000
   -0.0208    2.2454   -0.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170    0.8876   -1.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945   -2.4258   -0.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664   -1.7853   -0.0816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807   -0.0848   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546    0.5595    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941   -0.2834    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333   -0.7856    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2376    0.8915   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0996    0.2349   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3333    0.6023    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661   -1.5273   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456    1.5377    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625   -1.1544    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3022    0.0849    1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753    1.1737    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3332   -0.1707    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051   -0.3389    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889   -1.2962    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8434    0.6484   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371    1.6281    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686   -2.7541   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    2.5973    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497   -2.2015    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337    0.0631    2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1826    0.7328    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6402   -0.9276    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313    1.9425    0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3669   -0.4511    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9699    2.3768   -0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 30  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54711398

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
16
17
12
13
9
10
11
14
2
6
4
5
8
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 0.49
12 0.62
13 -0.15
14 -0.15
16 -0.15
17 -0.15
2 -0.57
22 0.37
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.57
30 0.45
4 -0.55
5 0.03
6 0.03
7 0.06
8 0.12
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
6 4 5 6 8 9 12 rings
6 6 8 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
36

> <PUBCHEM_CONFORMER_ID>
0342D46600000001

> <PUBCHEM_MMFF94_ENERGY>
41.2127

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.546

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18341332300553565328
10967382 1 18410846651714714230
11132069 177 18340187679438056824
11471102 20 18411692171371006780
12236239 1 17632853110521555997
12251169 10 18409731776487773515
12390115 104 17837497710739962912
13140716 1 18338790234471562338
13380535 21 18338516456002431846
13583140 156 16806141329260107620
14178342 30 17981026824451689320
14252887 29 18336273353112444739
14289901 80 16370728084636012732
15196674 1 18411697724816591270
15209294 21 18060704983326572465
15219456 202 18188203209084981037
15295992 7 17703787084594610283
15309172 13 18411416202806146079
15375462 189 18114170930807801746
16945 1 18339911637573980614
17844478 74 17894907412628254573
18186145 218 18272082799410456828
18785283 64 17824834565928150261
200 152 18200579385487983271
20261772 1 18409451414071291771
20645477 70 18267004086287292719
20739085 24 18265633012335715689
21041028 32 17699573545762909634
21267235 1 18336830772171667410
21501502 16 18194395826081647230
21637258 2 15574704811889433922
22182313 1 18263358084175480316
22854114 59 18409450280394929041
23184049 59 18410857659251741609
2334 1 18122050160213591198
23402539 116 17989478628231340716
23463225 33 18335976549835064030
23493267 7 17532075116671245613
23557571 272 17023459725507541133
23559900 14 16951401010177556930
2748010 2 17836071283190891934
465052 167 17749685068405023395
5104073 3 18267290114599075082
58807428 26 18337376219648054762
602551 16 16371016234070906497
69090 78 18339915000011380799

> <PUBCHEM_SHAPE_MULTIPOLES>
327.26
8.59
1.88
0.98
5.35
0.38
-0.01
-1.43
3.87
-0.72
-0.22
1.02
-0.12
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
699.905

> <PUBCHEM_SHAPE_VOLUME>
180.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$