92267
  -OEChem-04262408233D

 42 44  0     1  0  0  0  0  0999 V2000
    2.0072    1.2056   -0.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927   -1.7788   -0.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615   -2.8653    0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0836   -2.1898    1.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768    2.0817   -0.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558   -0.2365    0.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230   -0.8532   -1.7033 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1348    0.4678   -1.4446 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3503    0.7262   -0.7733 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2744   -0.4271   -1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9212    0.3242    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046    0.2787   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933   -0.8879   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392    1.5020    1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -1.9319    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840    1.2752   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7543   -1.0616    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400    1.1007   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358    1.1072    2.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -0.0684    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018    3.0872    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9568   -0.8560    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833   -1.3610   -2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    1.0304   -2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460    1.5451   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867   -1.2283   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -0.0418   -2.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381   -0.0649    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -0.4772    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233    1.8782    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5252    2.3261    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667    2.1905   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536    0.3069    3.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5673    0.7595    2.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415    1.9651    3.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203   -2.8824    1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6022    2.6434    1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051    3.7904    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533    3.6332    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595   -0.2560   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8750   -0.9252    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6501   -1.8662   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  1  0  0  0  0
  4 36  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6 20  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 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 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92267

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
12 -0.14
13 0.09
15 0.63
16 -0.15
17 0.08
18 0.08
2 -0.43
20 0.08
21 0.28
22 0.28
3 -0.57
32 0.15
36 0.45
4 -0.53
5 -0.36
6 -0.36
7 0.28
8 0.42
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 19 hydrophobe
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
5 1 7 8 9 10 rings
6 12 13 16 17 18 20 rings
6 2 7 8 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0001686B00000001

> <PUBCHEM_MMFF94_ENERGY>
83.1905

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.947

> <PUBCHEM_SHAPE_FINGERPRINT>
10646746 165 18338243677944125076
11132069 177 18338524143777704751
11725454 13 17917130763482376000
12236239 1 16805609213208973596
12403259 415 18202286900806993516
12403260 363 18334860540858193637
12596602 18 17313666091590076784
12633257 1 18194385904992264384
12788726 201 17245571223184186234
12839892 36 18113329834340492499
13134695 92 17202502000367917710
13140716 1 17901127500847474211
14081887 123 18411139168894152395
14178342 30 18261114019782751365
14787075 74 18200595933459235469
15536298 74 18264780869644518343
16945 1 18043554835358445751
17349148 13 17895192242364858919
1813 80 15647324188256592946
18186145 218 18057904475217286773
20510252 161 18338251404986182549
20645477 70 13479128038416476272
20691752 17 16878803581763335839
21033648 29 18130784564594439008
21069387 34 14418132924315025741
212916 134 18336538348363035064
21401589 2 17344323783013113688
21475661 188 18130776837811441896
21501502 16 18043824095490422983
2334 1 18042702615199769591
23402539 116 18334857260062465759
23557571 272 18341059565898677005
23559900 14 18265341620595653430
23569914 2 16913659153032367945
2748010 2 17897462592295237567
2838139 119 15697709402999103632
352729 6 17898595282392712343
4072396 5 17822284708674660395
4463277 69 13551184472939815464
474 4 16343702192410785872
495365 180 18127966416985643685
5104073 3 18262810540475354713
58807428 26 17968094153721138929
7097593 13 17749937973475584656
7364860 26 18047478815763672478
84936 182 18052823537496313137
90316 7 17385715889951321324
9709674 26 18265072296092290887

> <PUBCHEM_SHAPE_MULTIPOLES>
417.53
8.48
2.56
1.81
0.34
0.38
-0.56
3.87
-3.48
1.37
-0.77
-2.49
0.23
1.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
897.692

> <PUBCHEM_SHAPE_VOLUME>
232.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$