54608179
  -OEChem-05062422123D

 39 41  0     1  0  0  0  0  0999 V2000
   -0.4222    2.7342    0.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352    1.4751   -0.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465   -3.6287   -0.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054    1.1561   -0.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592    1.8428   -0.1038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2143    1.3391    0.5959 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8588    0.6410   -0.1826 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2723   -0.7123    0.4243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7405    1.8763    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964    1.8555   -1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -1.9598   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054    0.5467    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7516   -0.6623    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302   -2.2927    0.3841 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1675    0.7308   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918   -0.6150    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371   -1.3681   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587   -1.6438    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801   -1.3150   -1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385    1.0816    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127    0.4984   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302   -0.7071    1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749    2.6992    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370    2.0722    1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912    1.6233   -2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735    2.8727   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040    1.2237   -1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946   -2.8411    0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559   -1.9031   -1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9690    0.4744   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3351    0.5321    1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791   -2.3135    1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421   -0.7372    1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848   -2.6753    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077   -1.4482   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -0.8398   -2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125   -0.8180   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738   -2.3331   -1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991   -4.2250    0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 39  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54608179

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
2
3
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.3
10 0.09
12 0.14
13 -0.12
14 0.42
15 0.71
16 -0.29
17 -0.28
18 -0.3
19 0.14
2 -0.43
20 0.1
3 -0.68
33 0.15
34 0.15
35 0.15
39 0.4
4 -0.57
5 -0.04
6 -0.05
7 0.38
8 0.14
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
5 2 7 8 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0341413300000001

> <PUBCHEM_MMFF94_ENERGY>
48.9354

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18341055227886671486
10493431 412 18342186557086227569
10616163 171 18339931536041535310
10759866 29 18041290872334586494
10967382 1 18410858754515803522
11132069 177 18413385440900311472
12035759 4 18054763158334587183
12173636 292 18339924792521387653
12403814 3 18040716956876322205
12553582 1 18267302212804476818
13027679 85 18122907804878837469
13132413 78 18268156533265756500
13140716 1 18266456516717084344
13583140 156 16805591535129273560
14081887 123 18200861981077021248
14614273 12 18260825952046935781
14817 1 14925919116845506453
15006816 218 18052261695628714170
15196674 1 18410296882741630857
15309172 13 18268438931892440737
15442244 35 18337670824381908906
16945 1 18195527227540811688
19591789 44 18338804398851990475
20261772 1 18340781389667846539
20510252 161 18271530814150145169
20905425 154 17332820837891055269
21160774 45 18335978761374131837
21501502 16 18411979157212705706
2334 1 18410007732610869832
23402539 116 18271237347999459143
23419403 2 16259466454796693537
23559900 14 18344148095095107000
238 59 17323201872396057997
2748010 2 18265055734349769680
350125 39 18265060128433720368
353137 74 18261102006695641554
6438718 38 17917432072475849391
69090 78 18337953393973705001
81228 2 18266444580754996770
8272917 22 17477487508870030321
8809292 202 18334864870259204418
90525 40 18266458698338826793
9709674 26 18342462560474939478

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
5.72
3.24
1.01
4.28
1.35
0.35
-1.02
-0.38
-0.98
0.14
-0.74
-0.07
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
772.852

> <PUBCHEM_SHAPE_VOLUME>
207.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$