70732975
  -OEChem-05032416413D

 37 39  0     1  0  0  0  0  0999 V2000
   -1.6418    3.1434    0.1742 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060    2.0243   -1.5287 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056    2.4402    0.1760 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552    1.8244    1.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6223    2.4618   -0.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    0.5769    0.1639 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379    0.1922   -0.6155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3169   -2.1480    0.7913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773    0.8201    0.4700 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7757    0.7085    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505   -0.6791    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446   -0.3617    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    1.1022    0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452    2.1137   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398   -0.9002   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603    1.7306    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854   -1.7924    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -0.7578   -1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    1.5038   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533   -2.1938   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277   -1.0835    1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -3.0869    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778   -3.2873    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7832   -1.8481   -1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4243   -2.5036   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440    0.9691    1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703    0.0304   -0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383    2.7655    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878   -1.6821    1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2663   -0.0003   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569   -0.2468   -2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0522   -2.3582   -0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4630   -0.8254    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921   -3.9396    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709   -4.2944   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9001   -2.1776   -2.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0610   -3.3607   -0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 30  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 21  2  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 22  1  0  0  0  0
 17 29  1  0  0  0  0
 18 24  2  0  0  0  0
 18 31  1  0  0  0  0
 20 23  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70732975

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.34
10 -0.01
11 0.03
12 -0.14
13 0.62
14 1.02
15 0.12
16 -0.14
17 -0.15
18 -0.15
19 0.62
2 -0.34
20 -0.15
21 0.16
22 -0.15
23 -0.15
24 -0.15
25 0.16
27 0.37
28 0.15
29 0.15
3 -0.34
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.57
5 -0.57
6 -0.73
7 -0.55
8 -0.62
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 acceptor
6 11 15 17 20 22 23 rings
6 7 10 11 15 16 19 rings
6 8 12 18 21 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
04374CAF00000003

> <PUBCHEM_MMFF94_ENERGY>
65.014

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.622

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18190181368084643710
10616163 171 18341050722619179679
10928967 22 17846495962913104190
11552529 35 18059860588629971193
11578080 2 17631710739141048473
12553582 1 18269264841429627395
12596599 1 17986405386300869790
12633257 1 16988294174282027619
13224815 77 18408321090152877490
13402501 40 17899705840697941083
13583140 156 17917412229822030200
13911987 19 17828214520521949860
14787075 74 18128823130350043592
15375462 189 18131354145512907739
15537594 2 18129950112409563247
173720 79 17970894791017261376
17492 89 18410857616445240478
20626108 58 18116695362624649314
20775438 99 17688537889490089893
21618674 54 18408885122585925700
21634736 98 18267590109237784626
21709351 56 18335139748667243446
221490 88 18409173177763854810
22393880 68 18339370673689990708
23379529 103 17986684662318207158
235170 7 17676758863964748271
23559900 14 18268422439555413344
23598288 3 18059858329287366765
2838139 119 16155149065515694366
2871803 45 18337950194275829831
3737641 26 18339934808617022595
4280585 95 17835242247445898206
44062 13 18267306426067485878
46194498 28 17388247112343175943
463206 1 18195808689844299031
5309563 4 18123189262987532331
53777708 50 18339365167098935136
58051976 100 18337393721153988725
6287921 2 18041013833737443836
9709674 26 18334300850832780058

> <PUBCHEM_SHAPE_MULTIPOLES>
465.99
9.76
3.95
1.17
0.88
0.48
-0.04
3.18
-2.35
-0.56
-0.05
0.7
-0.08
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
1023.418

> <PUBCHEM_SHAPE_VOLUME>
250.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$