185914
  -OEChem-04192423473D

 31 32  0     0  0  0  0  0  0999 V2000
    4.4133    2.3987   -0.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467   -2.3747   -0.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1782    0.0174    0.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406   -0.0190    0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198   -0.0228   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   -0.0081    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888   -0.0121   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995   -1.2110    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    1.2048    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832   -1.2149   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686    1.2010   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531    1.2151   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700   -1.2009   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468    0.0121   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575   -1.2049   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428    1.2111   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8374    0.0081    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    0.8502    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064   -0.8932    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540    0.8417   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -0.8980   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748   -2.1578    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385    2.1402    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646   -2.1664   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384    2.1449   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5148    0.0272   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6868   -2.1489    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6668    2.1591    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802    3.1271   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831   -2.1808   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4939   -0.9006    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 29  1  0  0  0  0
  2 13  1  0  0  0  0
  2 30  1  0  0  0  0
  3 17  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
185914

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.53
10 -0.15
11 -0.15
12 0.08
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 0.08
2 -0.53
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.53
30 0.45
31 0.45
4 0.14
5 0.14
6 -0.14
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 donor
1 3 donor
6 6 8 9 12 13 14 rings
6 7 10 11 15 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>
20

> <PUBCHEM_CONFORMER_ID>
0002D63A00000001

> <PUBCHEM_MMFF94_ENERGY>
41.8096

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18341331188320578805
10912923 1 17989207057892241795
11287383 113 18334296491298140443
11405975 8 18410291376324564674
12107183 9 17764311643634203745
12236239 1 17847062186063321922
12507560 40 18335699429818340525
12730499 353 18334867155608969834
128620 24 16008745805761842595
12916748 109 18187365428411285641
13081056 2 18334011683485057597
13167823 11 18411416206953634623
13533116 47 18342738503175024707
13675066 3 17846205631860930322
13760787 19 18201719599719197334
13760787 5 18272925025364754181
13955234 65 18412259550142540458
14341114 176 18409173216391978745
15196674 1 18410572890293486797
15239154 128 18410573985257335981
15242433 33 18341894116830818639
15250474 111 18200296818809871151
17834072 33 18411980277898476751
17844677 252 18410017598108914469
1813 80 16805605867160652469
18186145 218 17895186684502961390
18222031 100 16153430545250760639
20645477 70 18341333306045703294
21065198 57 18410292493132125367
21267235 1 18411707551664808770
212847 35 17989204845514670561
21652331 79 18409165523937064885
221490 88 18408891750063478450
23402539 116 18060411397016886173
23402655 69 18341894121347234620
23557571 272 17313381197386498852
23559900 14 18410852170251785034
239999 70 18411984637786687006
245318 6 16665442525971556956
300161 21 18341323470211541881
3004659 81 18412546479537987762
3545911 37 18409730681339925092
4073 2 18113624529194807362
42 15 18410293592754535991
4214541 1 18410854322310182861
449060 50 18334292097694523517
474 4 17750237066023411452
5104073 3 18410009935834109017
522135 26 18413388731108919562
5281201 14 18334294241067768764
542803 24 17561367287972892609
633830 44 18260822691940040987
77779 3 18410573989594111511
8272917 22 18271812298064962846
90127 26 18113623348247534233
9709674 26 18335142037188921515
9971528 1 17894632556470486340

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
12.73
1.83
0.69
6.11
0.02
0
0.03
-0.2
-2.14
0.09
0.05
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
711.4

> <PUBCHEM_SHAPE_VOLUME>
184

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$