69936704
  -OEChem-04262402343D

 37 38  0     1  0  0  0  0  0999 V2000
   -2.9919    2.0816   -0.9843 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3412   -5.0983   -1.4264 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195   -1.1855    1.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183    1.6164    0.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799   -0.5483    1.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1303   -3.6395    0.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8805    2.3408   -2.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657    3.5743   -0.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1014    1.1460   -1.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463   -0.3423   -1.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373    0.8887    0.9706 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    0.2970    0.2845 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185    2.2946    0.6822 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2024    1.7430   -0.6830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324    0.3818    0.2397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3307   -0.8089    0.5093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3289   -1.8802    0.9206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3756    0.2340    1.3295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7959   -2.6833   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658    2.0949    1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9817    1.1392    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751   -4.4330   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776    0.7871   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9623    0.2754   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9631   -1.0856   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.5599    1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722    0.7015    2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813   -2.0297   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -3.1896   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080   -1.3497    1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357    2.8680    1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -3.8149   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648   -5.1650   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778    2.5637   -3.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955    4.0464   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    1.5288   -1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162    2.6709   -0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 22  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 19  1  0  0  0  0
  6 22  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
 10 23  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  2  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 23  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 31  1  0  0  0  0
 21 23  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69936704

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.51
10 -0.57
11 0.31
12 -0.71
13 -0.57
14 -0.8
15 0.28
16 0.28
17 0.28
18 0.54
19 0.28
2 -0.34
20 0.04
21 0.43
22 0.62
23 0.72
3 -0.56
30 0.4
31 0.15
34 0.5
35 0.5
36 0.37
37 0.37
4 -0.55
5 -0.68
6 -0.56
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 14 donor
1 3 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 11 13 20 cation
3 12 13 21 cation
4 1 7 8 9 anion
5 11 12 13 20 21 rings
5 3 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
2

> <PUBCHEM_CONFORMER_ID>
042B264000000001

> <PUBCHEM_MMFF94_ENERGY>
28.0668

> <PUBCHEM_FEATURE_SELFOVERLAP>
73.838

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17603294955984942285
107951 10 17749402442192773082
10803635 8 18335713745503253868
11488393 25 18265337197043550339
13149001 5 17612882496079590683
1813 80 17253989165620861571
18785283 64 17974012747630841049
18915476 22 18267594507389518235
20602899 9 18272367598591530481
20693207 138 17913507988960356452
20775438 99 17121377008418203917
21421566 26 17903087959633081572
21524375 3 18042384873224111377
22907989 373 18116434923912321221
23114952 82 18048590426772685421
23419403 2 17397026407447394457
23557571 272 17901374911911773752
23559900 14 18412830175603842312
23566358 27 18052812547582389909
238 59 18267281193377026799
26353 1 17253133737063145055
3298306 158 18338240341023860230
559249 180 18187642480299435194
57210444 14 18337111168103803632
81228 2 17617935172388684571

> <PUBCHEM_SHAPE_MULTIPOLES>
403.03
7.02
5.31
1.52
7.2
7.67
0.16
-6.54
2.59
-2.33
2.62
-0.7
-0.17
1.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
820.467

> <PUBCHEM_SHAPE_VOLUME>
235.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$