53377416
  -OEChem-05042405383D

 41 44  0     0  0  0  0  0  0999 V2000
   -2.5575    1.5409    2.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601    1.0942   -0.0366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618   -0.5871    1.3188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834   -0.1579   -0.8052 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647   -2.1401   -0.8280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8529    2.1148   -0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370    2.2270   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160    0.8102    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873    1.1623   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   -1.6184    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226   -1.3934   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4356    0.6355    1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477    3.2457   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324    3.4702   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828   -0.2049    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524    4.4890   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    4.6013   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604   -2.8503    0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686   -2.4291   -1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990   -3.8746   -0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034   -3.6648   -1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147   -0.8031    1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9161   -0.9088   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711   -2.0690    1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779   -2.6896    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035    0.2019    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1628    1.8151    0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.5742   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7323    3.1738   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088    3.6082   -0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998   -0.7590    2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712    5.3694   -0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005    5.5697   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573   -3.0218    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -2.2794   -2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6918   -4.8363   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997   -4.4633   -2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089   -0.2925    2.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191   -0.4973   -1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0066   -2.5547    2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222   -3.6775    0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5 23  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 19  2  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  2  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377416

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
20
38
44
24
46
50
43
30
25
52
4
27
31
48
6
22
29
47
28
15
14
8
39
45
3
23
36
51
26
42
32
16
2
21
49
5
7
13
40
10
17
35
11
34
18
37
12
33
9
41

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.57
10 0.12
11 0.18
12 0.63
13 -0.15
14 -0.15
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.87
20 -0.15
21 -0.15
22 -0.15
23 0.16
24 -0.15
25 0.16
26 0.4
29 0.15
3 -0.55
30 0.15
31 0.37
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 -0.63
40 0.15
41 0.15
5 -0.62
6 0.09
7 0.1
8 0.36
9 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
8

> <PUBCHEM_CONFORMER_ID>
032E798800000001

> <PUBCHEM_MMFF94_ENERGY>
86.146

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.778

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 17186436283822884037
10483366 6 18122599701558709597
107951 10 17102861923747887728
11014199 57 18411136982798457834
11069576 57 17624123210913394175
11552529 35 18059856173160874378
11578080 2 17483100928405422913
12107183 9 18340220686662985091
12156800 1 15298663423969704920
12553582 1 18337109081044928022
12788726 201 18188782638875370362
13004483 165 18409438181261209105
13726171 33 17909019559463684300
13785724 45 18268165286810493735
138480 1 15456489307358494998
14251757 5 18124322610446209670
14844126 61 18118387463606136914
14863182 85 17687745352085980244
15230672 131 17400369945537360694
15927050 60 17116068093860031957
16719943 64 17473820624727445174
16728300 4 17390505191029626987
17818456 19 17987255476593221315
17980427 26 13710159895810553101
20028762 73 18198335149165356653
20291156 8 18338797917909851514
20775530 9 18268988850846728258
21133410 230 17185920131981144499
21133410 52 17477177893831773978
21133410 58 18049697888507707847
21133410 62 15598887831768299542
21421861 104 17836383896627737835
2255824 54 17617376624776585308
235170 7 14562824252447709186
23598288 3 18116162073298447244
23728640 28 17976244756076977312
238918 7 17693094067668441414
3027735 51 17909531875414137101
3298306 158 17114939990449421182
508706 21 18054792780413473550
5265222 85 17546170697790720126
5309563 4 18193271021375757686
613672 6 18193811916693674166
70634741 139 17337349306440316126
7097593 13 18198071471883565793
9981440 41 17544190476520998281

> <PUBCHEM_SHAPE_MULTIPOLES>
488.69
7.69
6.58
1.38
5.4
4.99
0.34
-10.56
1.18
-0.99
-1.77
-0.35
-0.57
-1.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1082.354

> <PUBCHEM_SHAPE_VOLUME>
257.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$