59999678
  -OEChem-04252400573D

 41 41  0     0  0  0  0  0  0999 V2000
    3.5897    1.8281   -0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884    1.6345   -0.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610   -0.2877   -0.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3115   -1.0149    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -0.0840   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062   -0.5149   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458   -2.5033    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2037   -0.7955    1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773   -0.8836   -1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523   -0.6098   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492    0.2460   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    1.2978   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646    0.4111   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2938    0.3237    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9834   -1.3987    1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9873   -1.4306   -1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586    1.6278   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332    2.1538   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767   -2.7644   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614   -2.7524    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145   -3.1746    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008   -0.8429    2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7282    0.1639    1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730   -1.5736    1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7691    0.0925   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245   -1.0124   -2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679   -1.6424   -1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346   -1.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3334    0.9732    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3578    0.9670   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1851   -0.3136    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412   -2.0985    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016   -0.7849    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8998   -1.9947    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9140   -0.8393   -2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431   -2.1279   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9031   -2.0297   -1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997   -1.3031   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564    2.3563   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685    3.2322   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    2.7985   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 41  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59999678

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.15
11 0.12
12 0.08
13 0.57
17 -0.15
18 -0.15
2 -0.57
28 0.15
3 -0.55
38 0.37
39 0.15
4 0.14
40 0.15
41 0.45
5 -0.14
6 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 3 donor
4 4 7 8 9 hydrophobe
4 6 14 15 16 hydrophobe
6 5 10 11 12 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
6

> <PUBCHEM_CONFORMER_ID>
039385BE00000002

> <PUBCHEM_MMFF94_ENERGY>
67.6763

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11405975 8 18411139121818518761
11471102 20 18410009970209878668
11796584 16 16877933902425660002
12032990 46 18410578366086736316
12553582 1 18411699867963275550
12596602 18 16558742442735086907
12616999 72 18114189674308831932
13167823 11 18272932752032206983
13296908 3 18411416198273801901
13583140 156 16056583349073062923
13675066 3 17704066270327319152
14178342 30 18053092931367960136
14252887 29 17988927734831504318
14576447 43 18056188305397152799
15196674 1 18410856594542853381
15442244 35 18340488863613851249
15536298 74 18342457062457721576
15788980 27 18273496775700935431
15848700 24 18411134715055179964
15880784 105 17203323429210320059
17834074 16 18335703866356000763
1813 80 17822016367338650404
18186145 218 17531241777457438371
18222031 100 18273213075815250966
19050596 39 18413387653024649091
193927 3 18341907272120603894
200 152 18202278126589344653
20281475 54 18265055734708537260
20645477 70 18411696599645981759
20871998 22 18269556053118050262
21250096 35 18341891861930764355
21267235 1 18412272709141794983
21501925 9 18411974754697160672
221490 88 18335427914670160155
2255824 54 18336266846590334644
22646028 1 18273493494330097055
22646028 28 18413107247246842763
23402539 116 18340477902772779415
23402655 69 18412262852661440157
23559900 14 18335419101244463376
239999 70 18343871017716501814
26918003 58 18335136492749587203
2871803 45 18260825994959457893
312423 11 18339379525243404681
33824 294 18409447020704616498
4214541 1 18410856517281285093
42630746 31 18341891931146197552
4921388 177 16081382877304273323
5104073 3 18411139164757499873
542803 24 14923944535843517117
58051976 100 18411981356299434063
602551 16 15266771260313842287
633830 44 18040431118565740401
7364860 26 18342175622168056784
77779 3 18410294722557813989
8863177 126 17896899822799398251
9709674 26 18262521523662977715

> <PUBCHEM_SHAPE_MULTIPOLES>
353.71
10.37
2.17
0.96
6.67
0.22
-0.02
-3.43
-0.01
-1.23
0.02
-0.04
-0.4
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
724.993

> <PUBCHEM_SHAPE_VOLUME>
206.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$