61276260
  -OEChem-05132423113D

 38 40  0     1  0  0  0  0  0999 V2000
    1.6948    2.9865   -1.6621 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2611   -1.8003    1.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850   -1.7897   -0.2713 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -2.2541   -0.6357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2151   -1.5042   -0.9252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1968    0.0070   -1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3782    0.5077   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725   -0.5743    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157   -1.8691    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    1.8101   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2432   -0.3738    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525   -2.6340    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355   -1.7394   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821    2.0210    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6932    0.9363    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127   -0.2924    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250    0.5767   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935    0.1760    1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    1.9141   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3869    1.5135    1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990    2.3824    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321   -2.0997   -1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784    0.5028   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557    0.1698   -2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -2.6600    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716    2.6452   -0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8034   -1.2084    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430   -2.2992   -1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   -3.6656   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -2.6277    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393   -2.1084    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411   -1.8106   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501    3.0322    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6058    1.1183    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306    0.2116   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501   -0.4920    2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    1.8780    2.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438    3.4219    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61276260

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 -0.15
11 -0.15
12 0.3
13 0.14
14 -0.15
15 -0.15
16 -0.14
17 -0.15
18 -0.15
19 0.18
2 -0.57
20 -0.15
21 -0.15
25 0.4
26 0.15
27 0.15
28 0.37
3 -0.87
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.73
5 0.43
6 0.14
7 -0.14
8 0.1
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
03A7006400000001

> <PUBCHEM_MMFF94_ENERGY>
58.8454

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.611

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17458637683043477795
10382601 240 18261376850828273592
11045977 3 18115882814904916531
12173636 292 18201995581791796495
12422481 6 18050819197246101930
12633257 1 17676480679122481026
12788726 201 17401490840883331782
12925494 130 18125162624614611161
13965767 371 18266156423300037528
14026960 21 18409456911729761271
14178342 30 18266729371821129486
15295992 7 18335709338176296690
15420108 30 17986645187674598682
1601671 61 18411138018307069214
17810953 82 18199755743530647809
18186145 218 18060704991615793870
18981168 100 18265874922242026543
21475661 188 18262514767690093949
21864079 5 18265058113957019116
22749437 52 18340479049481633065
23227448 37 18343298171979114703
23503958 8 13696409038019717836
23559900 14 18262246508443635247
2637199 183 18116452486408056460
474 4 18335138717279084055
49207404 50 18334869345688986451
5048184 11 18340210815942064452
508706 21 17824254900499810789
6287921 2 18410859888271326638
7097593 13 18408602590868035949
7808743 9 18052258698321946256
7832392 63 18341888559206707726

> <PUBCHEM_SHAPE_MULTIPOLES>
418.21
8.61
3.31
1.35
5.21
0.27
-0.07
2.8
-2.89
-1.85
0.55
-0.66
0.59
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
893.04

> <PUBCHEM_SHAPE_VOLUME>
232.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$