56840777
  -OEChem-04252401103D

 53 55  0     1  0  0  0  0  0999 V2000
    4.3281   -2.4779    0.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5175   -0.5544   -2.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3117   -1.3413   -0.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399    1.1275    1.6187 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.3268    2.5346   -1.4557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660    0.3931    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332    1.3445    1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6937    1.5770    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513    0.7914    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8067    0.6295    0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618    1.4053    3.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537    1.3165   -0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    2.8327    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0168   -0.4841    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833    0.3636   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7066    0.2338    1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740   -1.2434    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042    0.5356   -1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2598   -0.2983   -1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958    3.2610   -0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8685   -0.7326   -0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8832   -0.4279    1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1599   -0.6940   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094   -3.4392   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704   -4.8247    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460   -0.1165   -3.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1778   -1.7116    0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -0.2932    2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014   -0.2472    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156    1.9646    1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853    2.0550    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    0.9129    3.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754    2.4829    3.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770    1.0547    3.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555    3.4715    0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092   -0.9084    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449    0.6920   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4997    0.4342    2.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447    0.9160   -2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    4.2349   -1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7211   -1.2736   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5348   -0.7058    2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5821   -3.2931   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0009   -3.3631   -0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711   -5.0251    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793   -4.9115    0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071   -5.5894   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9132   -0.4009   -4.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -0.6255   -3.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4447    0.9742   -3.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0430   -2.2147    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5595   -0.8337    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7018   -2.4330    1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 24  1  0  0  0  0
  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 23  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 18  1  0  0  0  0
 13 20  2  0  0  0  0
 13 35  1  0  0  0  0
 14 17  2  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 16 22  2  0  0  0  0
 16 38  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  2  0  0  0  0
 18 39  1  0  0  0  0
 19 23  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56840777

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
55
34
87
50
81
71
20
88
76
69
54
73
33
13
39
23
11
85
29
84
68
46
18
82
16
65
41
27
59
60
10
40
7
78
62
19
83
49
14
4
86
79
63
72
22
8
66
28
74
5
52
32
31
2
38
21
36
44
61
6
25
43
26
45
17
30
35
15
9
42
75
3
12
64
70
47
80
67
51
53
37
58
48
56
77
24
57

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 -0.14
11 0.37
12 0.31
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.36
20 0.16
21 -0.15
22 -0.15
23 0.08
24 0.28
26 0.28
27 0.28
3 -0.36
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.84
40 0.15
41 0.15
42 0.15
5 -0.62
6 0.37
7 0.14
8 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
6 10 15 16 19 22 23 rings
6 5 8 9 12 13 20 rings
6 9 12 14 17 18 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
0363524900000001

> <PUBCHEM_MMFF94_ENERGY>
121.6563

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.633

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 17842291263809654334
10498660 4 15502369045594402109
10622 236 18268149751792055634
10670039 82 14490464262251290998
10928967 22 17988920119633059831
11135609 149 18263068956110535732
11135926 11 18189639240644324396
12422481 6 16915092911736145030
12633257 1 16128380428076143389
12655364 74 13318898498425250586
13533116 47 18409452526673328803
13911987 19 17826831241439110052
13955234 65 18199184181767040560
14347332 77 18411704262210730617
14480069 147 18410014299774835731
14508693 111 16628816577941620814
15163728 17 13046519574961434960
15475509 35 18131066056239238363
15537594 2 17846503694254454965
17134984 74 18337679723364255074
17909252 39 18334858312213914980
19315092 285 18059290943181453018
20567600 247 18412829100680240027
20626108 58 18341048502553500736
20645477 70 18187645833788301824
20775530 9 18128250091492330206
21304303 94 18261113023207947018
221357 26 17967533497454911405
22393880 68 17022610992656781745
235170 7 17530963600867944063
23522609 53 17912963657843573753
23569914 152 17757239632695806463
3004659 81 17845948397516354820
34797466 226 17095525153829527893
351380 3 17988932170936388261
439807 62 18411423908394440531
46194498 28 17603872246886250004
463206 1 17847060003809083391
5281201 14 17967813864134783381
59682541 52 18333446565026546845
6438754 60 18042404621668231546
66674814 147 18266743489521842746
70251023 43 18408325501311780673
7970288 3 18412826850239150899
9841814 1 16845573157811865424

> <PUBCHEM_SHAPE_MULTIPOLES>
528.08
15.34
3.76
2.27
16.91
3.44
-0.65
13.13
-3.11
-8.33
-0.02
2
-0.74
-1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1127.323

> <PUBCHEM_SHAPE_VOLUME>
294.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$