69184834
  -OEChem-05102405373D

 40 42  0     0  0  0  0  0  0999 V2000
    4.8272   -3.2121    0.4773 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437   -0.9790    0.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8030    1.4189    0.3405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9154   -2.6886   -0.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3101    3.6327   -0.5864 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702    3.6217   -0.7367 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239   -1.3370    1.3596 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241    1.2935   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104    1.2864   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    2.5091   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864    0.1256    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705    0.1610    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490    1.3609    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421    2.5211   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    0.0976   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    2.4691   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852   -2.2102    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998   -0.7343   -1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040   -3.2110    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570   -0.2449    1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849   -1.8672   -0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0685   -2.1218    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3092    1.7061    1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762   -3.5974   -1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -0.8015    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2873    3.4538   -0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4145    2.5416   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -2.0776   -0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825   -2.5931    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.5140   -2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5404   -3.3745    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922   -4.1633   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804    0.3619    2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   -2.5299   -1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4014    1.7126    1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682    2.6907    1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9965    0.9369    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5872   -4.5351   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5468   -3.7918   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6438   -3.1457   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69184834

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
12
5
34
27
16
33
24
25
22
29
8
15
11
23
10
20
1
18
9
32
19
28
26
31
30
21
17
4
6
13
14
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.19
10 0.31
11 -0.15
12 0.08
13 0.08
14 -0.15
16 0.16
17 0.28
18 -0.15
19 0.28
2 -0.36
20 0.16
21 -0.15
22 0.5
23 0.28
24 0.28
25 0.15
26 0.15
27 0.15
3 -0.36
30 0.15
33 0.15
34 0.15
4 -0.56
5 -0.31
6 -0.31
7 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 acceptor
6 5 6 8 9 10 16 rings
6 7 15 18 20 21 22 rings
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1

> <PUBCHEM_CONFORMER_ID>
041FAD4200000002

> <PUBCHEM_MMFF94_ENERGY>
93.7209

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.563

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18410015403723160465
11069576 57 18050557736105275678
11578080 2 17703227441993107369
12553582 1 18263086526541895664
12633257 1 18339933601546050407
12715332 25 18339086969398523329
12788726 201 17973464113156903388
12839892 36 18050272958910832152
13083527 12 18192131910360502704
13140716 1 18411985753849988488
14178342 30 18268144451618133968
14844126 61 17900818250312291418
15042514 8 18337676300248888027
15099037 8 18339923835075249497
16752209 62 17825944819416521072
17134984 74 17190084455136417895
17492 89 18339361993213614015
17818456 19 18059030444597831091
19141452 34 18270402676807602889
19591789 44 17833840365207532235
20028762 73 18272373019552544375
20600515 1 18199754656782472312
20645477 70 17904481053993299743
20775530 9 18341622558717661051
21421861 104 18121231023760747979
21452121 199 18338790238481718888
21478907 32 18340485673117918423
22033318 11 17837812085757044755
23184049 29 18408887351763428232
23559900 14 18340480179095007217
23622692 118 18340483473340107150
25147074 1 18337963414428052313
283562 15 17547869893721375929
2871803 45 17906740554461729381
38695281 34 18124032318176232477
465052 167 17898036588883633873
56633871 153 18268153067580771699
7097593 13 18337399330328997401
7164475 11 18268428108954474277
9709674 26 18264212572303852059

> <PUBCHEM_SHAPE_MULTIPOLES>
454.08
8.92
5.07
1.13
2.46
0.58
0.14
9.25
0.51
1.94
-1.19
0.07
0.22
-2.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
985.635

> <PUBCHEM_SHAPE_VOLUME>
250.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$