2932659
  -OEChem-05072419513D

 42 44  0     1  0  0  0  0  0999 V2000
   -2.2413   -2.4360    0.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534    2.1266    0.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447    0.5334   -0.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5795   -1.7552   -0.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389   -0.1909    0.3997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9095   -0.7393    0.5229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7210    0.7264    0.9011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4169   -0.9790   -0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8176    1.6756    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955   -1.2638    0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311    1.0190    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2837    0.1058   -1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4641    1.2894   -0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282   -0.3150    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986   -1.4768   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    0.7251    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740   -1.5979   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030    0.6039    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261   -0.5576   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601   -0.6833   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9041    0.6855   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3868    2.0824   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9965    0.4217    1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5557   -1.2385    1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6356    0.8193    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9839   -1.9186   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832   -1.1302   -1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4279    2.6959    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6081    1.7107    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7873   -0.0906   -2.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226    2.0176   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370   -2.2938   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579    1.6299    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -2.5056   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441    1.4231    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5236   -0.0384   -0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315    2.2312   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2942    2.2513   -1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7733    2.8457   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0057    0.6287    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7627   -0.6161    1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2896    1.0511    1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2932659

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.57
11 0.57
12 -0.29
13 -0.29
14 0.12
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.09
2 -0.57
20 0.63
21 0.28
3 -0.43
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.24
6 0.06
7 0.06
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 4 acceptor
3 21 22 23 hydrophobe
5 5 6 7 10 11 rings
6 14 15 16 17 18 19 rings
6 6 7 8 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
002CBFB300000001

> <PUBCHEM_MMFF94_ENERGY>
64.5424

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.707

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18040724683564471608
10366900 7 17988921171599029155
10906281 52 18270977768686447353
11089746 13 16298381387722436119
11315181 36 17917713517213566232
11405975 8 10953747715943720740
12236239 1 17385721413605674576
12596602 18 17385442159243419144
13288520 33 10231754487959639833
13533116 47 16950554447249965352
14528608 73 17989205949832812444
15196674 1 18341899567144427698
15238133 3 14057003759153281191
15348495 7 14490483023011649444
15788980 27 15791730810831747762
15799311 1 10303532874600682740
17093844 174 8718552683785190735
17980427 23 18334864938989380565
18222031 100 14620792682969813002
18608769 82 18335707187204731315
200 152 17489583446750335635
20281389 69 17530962484007908541
20511986 3 18335405864303066894
21150785 3 16845286172402441956
21859007 373 16951955155526851086
22950370 63 9511457831855010526
23402539 116 18408884014700349023
23402655 69 18201438026432784405
23559900 14 18272079535314810201
2767999 5 18410852166358004028
300161 21 18260828198393855290
3004659 81 18338802213520712710
328310 630 18335994145910699556
34797466 226 15267057090730411752
34934 24 18408319973461653387
4073 2 17968385641053028946
4325135 7 18060136548573359148
5104073 3 18338244768839692050
5283173 99 18337386046042714469
9981440 41 18260271841215864219
999808 66 11959732711017694501

> <PUBCHEM_SHAPE_MULTIPOLES>
444.87
15.42
2.01
1.05
13.35
0.08
0.04
-6.22
2.54
-0.1
0.02
-0.47
-0.01
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
958.633

> <PUBCHEM_SHAPE_VOLUME>
242.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$