55931970
  -OEChem-04232416283D

 50 52  0     0  0  0  0  0  0999 V2000
    2.2013   -0.9822   -0.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759    1.8852    1.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9595   -0.8881   -0.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0434    0.1635   -1.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    2.0744    0.2137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345    2.0534   -0.0631 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078   -2.1961    0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725   -2.2138    1.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   -3.3556   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633   -2.5485    1.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344   -3.3086    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3155   -0.2386   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    1.0658    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3267   -0.8006   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736    1.6836    0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872    1.8082   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4682   -0.0582   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5984    1.2461   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    2.1438    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491    2.6366   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096    0.3879   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358    0.8444   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6977   -0.7715   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0718    1.0246    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2424   -1.8645   -1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1794    0.2087    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -2.3581    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251   -3.0051    2.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900   -1.2638    2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0443   -3.2827   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434   -4.3044    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066   -1.6284    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -3.1358    2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890   -4.3167    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871   -2.7785   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362   -1.8119   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    1.0010    1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372    2.5882    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7029    2.8264    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2546   -0.4949   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    1.8244   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    2.3858   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198    2.3827   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387    3.7233   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600    2.5566    0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9893    1.9589    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3503   -2.3440   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0127   -2.6342   -1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0002   -1.4860   -2.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1516    0.2641    0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 19  2  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 22  2  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  5 42  1  0  0  0  0
  6 20  1  0  0  0  0
  6 22  1  0  0  0  0
  6 45  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55931970

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
12 0.08
13 -0.14
14 -0.15
15 0.44
16 -0.15
17 -0.15
18 -0.15
19 0.57
2 -0.57
20 0.36
21 -0.09
22 0.72
23 -0.04
24 -0.15
25 0.18
26 -0.01
3 -0.28
36 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.37
45 0.37
46 0.15
5 -0.73
50 0.15
6 -0.73
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
5 3 21 23 24 26 rings
5 7 8 9 10 11 rings
6 12 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0355744200000001

> <PUBCHEM_MMFF94_ENERGY>
52.1937

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.673

> <PUBCHEM_SHAPE_FINGERPRINT>
10674148 151 17560814199570571804
108634 29 18339370755368469006
12553582 1 18270103648610822263
12596602 18 17274823605750462841
12788726 201 17774445954193219521
13402501 40 18334863860989447075
1361 2 18115031912906113652
13617811 41 18040433326453855077
14114211 68 18042708164039560126
14341114 328 18413106143514282831
14617045 38 18409452492466603681
14787075 74 18410856581130463660
14840074 17 18408605860076412383
14931854 50 18410013221515901174
15537594 2 18412263935077217999
17138139 8 18269829972830646950
17492 54 18260555532447686482
17909252 39 17845096156521451222
17974551 9 10591170562028151740
19319366 153 18334289873097104262
20028762 73 18271527477826018142
20567600 347 18186800258255002850
21344244 181 18130522868153214358
22393880 68 18264770952739170276
23516275 137 17630076851698287239
235170 7 17240755151790021661
238 59 18189342281925461664
2871803 45 18410576171675290440
3737641 26 18339365158609116879
404807 78 17387425742486590547
4258327 124 17387713815144919668
437795 51 18337121141524313011
463206 1 18339360868036930427
69474 34 10087638182833733920

> <PUBCHEM_SHAPE_MULTIPOLES>
501.63
13.22
3.7
1.43
9.75
2.11
0.22
-2.07
-4.62
-1.55
0.95
-0.24
0.43
-1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1062.09

> <PUBCHEM_SHAPE_VOLUME>
281.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$