54195643
  -OEChem-04272401093D

 27 27  0     1  0  0  0  0  0999 V2000
   -0.6080    2.3990   -0.1602 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290   -0.7814    0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579   -2.0757   -0.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3762   -0.2275    0.2395 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914    1.0076    0.4581 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7371    0.9522   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877    0.1329    0.4326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0759    1.3721   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035   -0.1898    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665   -0.2209   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077   -1.0339   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440   -1.3346    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370    1.1637    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998    0.8257   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719    1.9000   -0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811    0.3060    1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956   -0.9409    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888    1.1432   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722    1.8979   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091   -1.1550    0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437   -0.0722    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -0.3641   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775    0.7388   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0228   -1.2015    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8134   -1.3385   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3770   -2.3130   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4854   -1.5363   -0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54195643

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
11 0.66
17 0.36
2 -0.65
27 0.5
3 -0.57
4 -0.9
5 0.5
7 0.33
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 11 anion
5 1 4 5 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
033AF5BB00000001

> <PUBCHEM_MMFF94_ENERGY>
7.5677

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.576

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18335134276314516389
11769659 78 18271242836629500892
12032990 46 18336267933011208771
12757275 245 18410576146063488926
14123260 362 9943518665763406274
18186145 218 14996293513495608420
18342897 69 18410854335205575920
20281407 28 18341896307422343336
20281475 54 18341054128385573657
20671657 53 18186242840093189452
20711985 365 18410013230106121005
20871998 184 18272932687233138260
20871998 22 18267019642637830305
20871999 31 18187079533686543141
21061003 4 17203604882959783200
21499 59 9439134113005892017
22485316 2 18410008806853808282
22959321 105 18409730630407024556
22959321 94 18410287000254205762
23402539 116 18200585909285304077
23403322 49 18410855421874655638
23559900 14 18340759361387363496
559249 180 17971466304782120866
573450 72 18043239155567982704
58051976 100 18188773829892132564
7364860 26 18124878108167739696

> <PUBCHEM_SHAPE_MULTIPOLES>
234.08
7.48
2.09
0.7
7.83
0.42
0
-4.5
-0.28
-1.29
-0.24
0.03
0.04
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.315

> <PUBCHEM_SHAPE_VOLUME>
146.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$