69550459
  -OEChem-04192423133D

 53 55  0     1  0  0  0  0  0999 V2000
   -4.8163   -0.1010    2.2469 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5011    2.4686   -1.3537 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774    2.8467   -2.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460   -1.2478    0.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651   -3.6353   -0.9406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336   -2.8473   -0.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3364    1.3466    0.6065 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6242   -1.5166   -0.4010 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863   -0.0736    0.1092 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792    1.8979    1.4554 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    1.5486   -0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178    1.0403    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995    2.6595    1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131    0.2053    1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657   -0.3540    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542    2.6807   -1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087    0.4627    0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481   -2.3581   -1.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731    1.5798    1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029   -3.2162   -0.2285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7275   -1.8565   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035    0.1477    1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -0.9418    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -4.4509    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298   -0.3241    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7723    0.2502    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7896    0.0450   -1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6747    1.1934    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923    0.9881   -1.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6348    1.5623   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090    1.7580   -0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814    0.6051   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5851    2.4769    2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0409    3.4748    1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    2.9020    1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0492   -0.6978    0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    0.0455    2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610    0.5156    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758    2.4979   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314    3.6433   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746   -1.7183   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916   -2.9933   -1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485   -2.6552    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785    2.2749    2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262    0.8144    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302   -5.0661   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858   -5.0843    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583   -4.1856    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059    2.0106   -3.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1036   -4.1725   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683   -0.3996   -1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4083    1.6405    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6628    1.2742   -2.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 30  1  0  0  0  0
  3 16  1  0  0  0  0
  3 49  1  0  0  0  0
  4 23  1  0  0  0  0
  4 25  1  0  0  0  0
  5 20  1  0  0  0  0
  5 50  1  0  0  0  0
  6 21  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 44  1  0  0  0  0
 20 24  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 30  2  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 29 53  1  0  0  0  0
M  CHG  1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
69550459

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
86
15
119
78
54
67
73
81
101
112
96
120
110
109
40
104
77
115
76
100
122
17
94
85
80
99
114
79
95
13
70
68
117
65
35
87
88
74
102
20
82
22
121
75
45
106
107
6
98
97
55
116
84
48
72
59
61
113
66
21
11
83
92
47
28
9
69
90
63
23
34
71
56
26
50
108
103
111
49
123
105
89
7
93
52
14
42
36
44
91
32
118
41
12
38
64
27
62
37
60
25
51
31
53
57
33
1
24
58
3
29
18
39
10
30
19
43
16
46
8
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.19
10 -0.62
11 0.5
12 0.98
13 0.5
14 0.5
15 0.43
16 0.28
17 0.03
18 0.3
19 0.16
2 -0.19
20 0.28
21 0.62
22 -0.18
23 0.09
25 0.08
26 0.19
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 0.19
4 -0.16
44 0.15
45 0.15
49 0.4
5 -0.68
50 0.4
51 0.15
52 0.15
53 0.15
6 -0.57
7 -0.87
8 -0.48
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
4 7 9 10 12 cation
6 25 26 27 28 29 30 rings
6 8 15 17 21 22 23 rings
6 9 10 12 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0425417B00000004

> <PUBCHEM_MMFF94_ENERGY>
93.8347

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.781

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 18116447018450776861
105312 117 18340482391050468741
10675989 125 18202282520251893952
1100329 8 18343018861719461250
11578080 2 18261966192918405071
11796584 16 12175362274368752805
12422481 6 17821720650361266580
12788726 201 16845022199670476155
12838862 33 18201422668273429506
12895836 83 18046640168245055332
13383665 225 18115324379299506439
13782708 43 18116164277535250515
14790565 3 18197216064901640168
15163728 17 18261120724178948852
15183329 4 17346600781036303717
15475509 35 11743835858956646381
1601671 61 18335980960466478712
18222031 100 11170183289710238776
20612939 158 18129374917783630871
20715895 44 18410847763953352052
21033648 29 17895481315702841595
21279426 13 18130794481721027782
22393880 68 17488729207651043021
23559900 14 18270961245932111050
25147074 1 17559402357461803187
283562 15 17766825496678373975
2838139 119 18338783589978216225
3298306 158 18343301504668007950
4058900 60 18335713736349128778
57724786 102 18335988550105863053
59755656 215 18341331094221499996
633830 44 17632023068767368728

> <PUBCHEM_SHAPE_MULTIPOLES>
559.44
13.41
4.18
1.8
12
4.26
-0.53
-11.59
-2.32
-5.34
-1.37
-0.43
-1.34
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1192.418

> <PUBCHEM_SHAPE_VOLUME>
314.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$