55677494
  -OEChem-04192413093D

 48 50  0     0  0  0  0  0  0999 V2000
   -3.3753   -2.5638    0.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0346   -0.3631    1.7007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485    3.7491    0.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997    2.8925   -1.3231 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454    2.4216    0.1796 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762    1.2355   -0.4218 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293    2.4512    1.1867 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839    1.2067    1.2675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    1.2578   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083    2.6382   -1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920    1.0800    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    0.1533   -1.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555   -0.2022    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250   -1.3066   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308   -1.1288   -1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210    3.5955   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    3.4315   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9358    0.5061    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666   -0.8933    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5218   -3.6308   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825   -1.5845    0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756   -1.5613   -0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661   -4.7260    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3335    0.8171    2.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3076   -2.9438    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007   -2.9205   -1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6167   -3.6118   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202    2.7610   -2.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895    3.4016   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205    1.9740    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318    0.2809   -2.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340    2.6377   -2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794   -1.9563   -2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134    4.4324    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370    3.8366   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698   -4.0212   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4762   -3.3097   -0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359   -1.0913    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539   -1.0547   -1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2331   -4.3462    1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5905   -5.0888    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292   -5.5673    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226    1.3228    2.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014    1.4853    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741    0.5029    3.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0206   -3.4824    1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622   -3.4412   -1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917   -4.6701   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  2  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 25  1  0  0  0  0
 21 38  1  0  0  0  0
 22 26  2  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
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55677494

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
26
81
59
79
27
73
66
17
24
3
75
57
93
11
35
56
92
36
61
10
1
46
52
83
69
15
2
19
13
20
60
23
39
12
31
48
4
42
25
88
45
7
38
91
70
50
95
64
32
62
14
82
94
65
84
41
97
30
34
58
80
18
16
87
44
85
43
90
22
68
6
28
96
63
33
49
74
21
89
47
78
76
67
77
55
72
51
37
5
29
53
71
86
40
54
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.36
10 0.44
11 -0.15
12 -0.15
13 0.08
14 0.08
15 -0.15
16 0.32
17 0.57
18 0.46
19 0.05
2 -0.36
20 0.28
21 -0.15
22 -0.15
24 0.28
25 -0.15
26 -0.15
27 -0.15
3 -0.57
30 0.15
31 0.15
32 0.37
33 0.15
38 0.15
39 0.15
4 -0.73
46 0.15
47 0.15
48 0.15
5 0.58
6 -0.71
7 -0.42
8 -0.23
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 6 8 18 cation
5 5 6 7 8 18 rings
6 19 21 22 25 26 27 rings
6 9 11 12 13 14 15 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>
2

> <PUBCHEM_CONFORMER_ID>
0351923600000008

> <PUBCHEM_MMFF94_ENERGY>
70.0009

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 18261117326818223666
11135609 12 18188494554155559496
12156800 1 14209329305454194324
12553582 1 18341615863274642326
12633257 1 18342466893701393063
12712778 12 17683220501139751746
13122387 1 16826144439372049478
13402501 40 17908975509445166076
1361 2 17112125803292278051
14251757 5 18194416489423100982
14725015 67 18049985715444214077
15322534 239 16754659682318849446
17974551 9 17918000472927197729
19315092 285 16123816350386583068
19930381 70 18048874392577609843
20775530 9 18410571820535770550
3383291 50 18050269385449782733
3493558 16 15836225615778301707
3737641 26 18339934744603749060
404807 14 18268424638822074207
445580 42 17831011330579639770
5309563 4 18048872193506686927
56633871 153 18411142429038256171
6287921 2 18124329447375073415
7097593 13 18268723860244435605

> <PUBCHEM_SHAPE_MULTIPOLES>
513.13
8.9
6.26
1.63
3.8
1.48
-0.27
5.75
-3.22
0.12
-0.19
-1.52
-0.26
1.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1091.064

> <PUBCHEM_SHAPE_VOLUME>
287

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$