69097421
  -OEChem-05052417023D

 45 46  0     0  0  0  0  0  0999 V2000
   -0.5032    2.3769   -0.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027    1.6779   -0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765   -1.1770   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3604   -2.3345    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3551    0.1514   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8664   -3.6792   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553    0.6554   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0731    0.8774    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734    1.8851   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245   -4.8366    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911    2.1072    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912    2.6111    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659    3.2089    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372    3.0363   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705    1.4526   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962    0.0077   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497   -0.4062    1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454   -0.9215   -1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525   -1.7495    1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9482   -2.2647   -0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018   -2.6787    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9739   -1.1643   -0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834   -1.3226   -1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6793   -2.2001    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628   -2.3336    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9621   -3.6995   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631   -3.8113   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900    0.0934   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0090    0.4952    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344   -4.7520    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003   -5.7878    0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307   -4.8640    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536    2.6751    1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667    3.5852    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308    4.2535   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275    2.9216    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153    3.2932   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413    3.6885    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    2.0914    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664    1.7129   -1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691    0.3080    1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907   -0.6116   -2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9050   -2.0719    2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303   -2.9885   -1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6373   -3.7246    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  2  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69097421

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
29
38
48
34
67
68
51
33
7
49
65
53
19
12
50
4
16
46
23
44
27
3
11
20
37
26
61
22
35
52
10
40
18
41
30
64
14
21
24
15
8
66
45
62
60
9
13
36
6
47
54
42
56
58
57
43
59
28
2
25
63
39
32
55
31
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
11 -0.15
12 -0.15
13 0.28
14 0.28
15 0.42
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.56
20 -0.15
21 -0.15
28 0.15
29 0.15
3 0.14
33 0.15
34 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.14
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
6 16 17 18 19 20 21 rings
6 5 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
041E57CD00000001

> <PUBCHEM_MMFF94_ENERGY>
51.8106

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 18188779331687476554
12596599 1 18272099244666237920
12633257 1 18339647724217338068
12969540 37 18120930869823996053
12990986 174 18409443661855834466
14428016 347 17913755378623348559
14429380 30 18334853961412011914
14508693 111 18260819432529641922
14863182 85 17471574803054588029
15003188 105 18046623688202202790
15250474 111 18409730698546142172
15352361 1 18410570669742796796
15537594 2 18262535709871462356
17492 89 18340490078952640950
1813 80 17822868480456005700
20621476 51 18411975862619491743
20775530 9 18194120943916808623
21054139 6 18191033502845725628
21315759 227 18264477567422502182
23379529 103 18196660605677157558
235170 7 13912905085163342192
3246872 21 17548695643785545390
325973 47 18265052624894733258
463206 1 18335140851956964882
5309563 4 17835527398376166927
556388 4 18121215647714329597
56633871 153 18340773624488320355
6433294 58 17977665642796086542
6823239 73 17916608474226933388

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
11.68
5.69
1.09
5.96
4.28
-0.13
8.9
-1.51
-4.8
-0.39
0.52
0.14
-1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
863.467

> <PUBCHEM_SHAPE_VOLUME>
242.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$