70869218
  -OEChem-05052416023D

 52 56  0     1  0  0  0  0  0999 V2000
   -1.7024   -1.0168    0.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590   -1.6611    0.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5327    0.9099   -0.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   -2.9071   -0.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904    1.4050    0.6309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572    3.3207    1.1127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4279    0.8798   -1.4893 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993   -0.1341   -0.4484 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    2.5861   -2.1097 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    4.5023   -0.7448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7235   -1.3947   -0.3434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3920    0.0835   -0.3910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3881   -2.0106    0.0538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4263    0.2291    0.7806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5099   -2.3541   -1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6265    1.6383   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525    2.4426    1.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    2.8305   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784   -3.2530   -1.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079   -3.3655   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181   -2.0617   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510    3.3015   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006   -1.5069    0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918   -0.2978    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797   -1.1950   -1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    1.4366   -2.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890   -1.9184    1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116    0.5234    1.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -1.1071    2.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006    0.0946    2.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456   -1.7762   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133    0.3147   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067   -2.8935    0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479    0.3859    1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948   -1.4669   -1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181   -3.0895   -1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8119   -2.6214    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1449    0.6667   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266    2.5051    2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546   -4.2109   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385   -2.4941   -2.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -3.7000   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549   -4.1249   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558   -1.2356   -2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368    0.8881   -3.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930    0.6563   -0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -2.8589    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3555    1.4602    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548    5.0375    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241    4.8231   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767   -1.4206    3.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155    0.7099    3.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 37  1  0  0  0  0
  3 12  1  0  0  0  0
  3 38  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  6 18  1  0  0  0  0
  7 16  2  0  0  0  0
  7 26  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 46  1  0  0  0  0
  9 22  1  0  0  0  0
  9 26  2  0  0  0  0
 10 22  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 30  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  2  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70869218

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.56
10 -0.9
11 0.28
12 0.28
13 0.28
14 0.54
15 0.28
16 0.11
17 0.04
18 0.23
19 0.28
2 -0.68
20 0.18
21 -0.18
22 0.41
24 -0.15
25 -0.3
26 0.47
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 -0.15
37 0.4
38 0.4
39 0.15
4 -0.56
44 0.15
45 0.15
46 0.27
47 0.15
48 0.15
49 0.4
5 0.05
50 0.4
51 0.15
52 0.15
6 -0.57
7 -0.57
8 0.03
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 cation
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 8 cation
1 8 donor
3 5 6 17 cation
3 5 7 16 cation
3 7 9 26 cation
5 1 11 12 13 14 rings
5 5 6 16 17 18 rings
5 8 21 23 24 25 rings
6 23 24 27 28 29 30 rings
6 7 9 16 18 22 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
043960E200000001

> <PUBCHEM_MMFF94_ENERGY>
65.2058

> <PUBCHEM_FEATURE_SELFOVERLAP>
92.061

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16828701912034532184
10498660 4 18339359673777949059
12156800 1 15045317278949354586
12633257 1 17411626791923915707
128993 33 17764303942931895320
133893 2 17249733978200894807
14955137 171 18269006434585392923
15664445 248 18334857177957225704
17492 54 17823718532161884916
20567600 347 17613157790086568345
20600515 1 18113885079069525482
20764821 26 16461358341237814676
20905425 154 17322966997482218514
21421861 104 18265914608172774337
23419403 2 16755428683322163557
23559900 14 18271803458737261869
35225 105 17768509613262404380
3524813 1 17988644047598872830
57527306 92 18187362168731496774
58250162 1 17696759130982101222
6287921 2 18200598119560536010

> <PUBCHEM_SHAPE_MULTIPOLES>
564.02
5.73
4.82
2.38
3.53
2.79
-0.88
-3.23
-0.71
-0.13
2.18
-1.74
0.33
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1245.251

> <PUBCHEM_SHAPE_VOLUME>
300.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$