69313871
  -OEChem-04262409113D

 49 52  0     0  0  0  0  0  0999 V2000
   -4.2384    1.2232    0.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917   -3.5241   -1.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836    1.4263    1.1906 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206    0.1348    0.6983 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396    1.1304   -0.3661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582    0.3037    1.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248    1.3412    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172   -0.4447    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180    2.4811    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1155    2.3210   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7224    0.0509    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    0.1022    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029   -1.6461    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1751    3.7307    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418    3.4396   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937   -2.3521   -0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331   -1.1693    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4133   -0.6551   -0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    4.8317   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -1.8566   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093    4.6857   -0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620   -1.4869   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582   -2.0833    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161   -2.7188   -0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -3.3151    1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0410   -3.6329    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4749    1.6553    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550   -3.9728   -0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691    0.6589    2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795   -0.3575    2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799    2.1617    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658   -1.9912    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214    3.8935    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476    3.3518   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3535   -0.3325   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406   -2.4030   -2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329    5.7994   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236    5.5402   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911   -0.8008   -1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457   -1.8625    2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377   -2.9675   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991   -4.0265    2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5499   -4.5921    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7362    2.6019    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2862    0.9527    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790    1.8635   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046   -4.9177   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456   -4.1861    0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397   -3.2741   -0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 27  1  0  0  0  0
  2 16  1  0  0  0  0
  2 28  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 31  1  0  0  0  0
  4  7  2  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 15 21  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 36  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69313871

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.36
10 0.31
11 0.08
12 0.62
13 -0.15
14 -0.15
15 -0.15
16 0.08
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.28
28 0.28
3 -0.87
31 0.4
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.62
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.62
6 0.51
7 0.41
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
3 3 4 7 cation
3 4 5 12 cation
6 17 22 23 24 25 26 rings
6 4 5 7 9 10 12 rings
6 8 11 13 16 18 20 rings
6 9 10 14 15 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0421A54F00000002

> <PUBCHEM_MMFF94_ENERGY>
112.7028

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.844

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 17760914157379768397
10764073 3 17975172861996582107
10940486 97 18201432623422806446
11069576 57 17984965236094828094
11621639 179 18041836191485000557
121448 382 17405153314062595545
12553582 1 18263934245723013330
12788726 201 17828768343980928018
13004483 165 18191860120418798794
138480 1 18409168813971242608
14117953 113 17982170020165647703
16087824 20 17904203629308451325
17492 89 18340485685734158783
17818456 19 17987523619728188393
19319366 153 17692523833482752135
20764821 26 17619645587263482271
22113638 7 18341045212276554063
22393880 68 17981615071451975277
23559900 14 18127682932011529233
238 59 17903075869368591658
340366 18 18412258403233167693
397830 11 17769063789785674690
4280585 95 18342186557449841366
463206 1 18335427884964260478
9981440 41 17687739854058012233

> <PUBCHEM_SHAPE_MULTIPOLES>
549.55
8.73
6.87
1.24
6.27
4.63
-0.14
-5.25
1.12
-5.81
2.07
0.19
-0.4
-2.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1213.219

> <PUBCHEM_SHAPE_VOLUME>
292.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$