54758533
  -OEChem-05052412463D

 33 33  0     0  0  0  0  0  0999 V2000
    1.9511   -0.2575    0.9232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131    0.4482   -1.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1723    2.9196   -0.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744    1.8905    0.4798 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9695    0.8644    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2021    0.8343   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837   -0.3539    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -0.9320    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -0.8511    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -0.3291    0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9411   -0.3733    0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.0734   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -2.0570   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567   -1.9761   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195   -2.5788   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822    0.6782   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689    0.9128    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3857    1.7745    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966    0.7705   -1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8005   -0.0578   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930   -0.3706   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371   -1.2692    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827    0.5495    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904   -1.1736    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756    0.0282    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105    2.1528    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9396    2.0301   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5013    2.9814   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660   -2.5358   -0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984   -2.4301   -0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -3.4582   -1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110    2.0795    1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3417    3.3586   -0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3 33  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  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 23  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54758533

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
120
146
79
74
131
112
60
61
44
54
12
40
19
63
37
30
108
82
32
132
50
36
115
96
144
76
6
81
65
94
97
114
66
98
23
138
33
64
18
95
80
68
142
5
57
51
35
62
151
123
102
113
34
8
70
106
4
150
53
31
130
42
49
75
117
107
72
41
88
27
73
3
45
125
39
103
52
84
56
87
93
77
1
119
149
128
100
134
129
152
136
7
78
116
83
38
104
17
43
20
10
58
71
29
14
89
28
141
86
92
148
9
140
11
69
22
137
47
122
105
67
91
15
16
46
25
59
126
110
13
135
26
109
143
21
48
101
139
24
99
133
124
127
145
85
90
55
147
111
121
118

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 0.2
13 -0.15
14 -0.15
15 -0.15
16 0.57
2 -0.57
23 0.15
29 0.15
3 -0.44
30 0.15
31 0.15
32 0.37
33 0.4
4 -0.39
7 0.28
8 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 4 donor
6 8 9 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
4

> <PUBCHEM_CONFORMER_ID>
03438C8500000002

> <PUBCHEM_MMFF94_ENERGY>
35.9892

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18268995457096812072
105312 117 18342461460720355166
11046707 91 10015589393526086010
13103583 49 11386650659283335597
13740256 8 9223225248248071896
14123255 352 18261109686208092620
14123255 52 18410856577247108650
1420 369 9655581820535218152
14508225 48 17553190408876106839
15163728 17 18270131114394105717
167882 2 18270967830502065350
17780758 139 11458416934031493124
17834072 32 18410577288287614156
17959699 21 18337676442457718328
18186145 218 17418088853683431602
193927 3 10303820920945557680
200 152 14189309174755921634
20645477 56 18201165467634406010
20645477 70 17059516092370276262
20671657 53 12607398931499713602
20871999 31 18130503162262809638
21426921 1 18196091264353619510
23114952 82 17842844326014805879
23402539 116 15554181319535052602
23403322 49 10303815371362456048
23559900 14 17560527309103883120
23590187 32 18410293592596286793
26918003 58 8934730967635873722
270888 7 18336545997969360069
27216 239 18260834817049156987
2838139 119 18336260167837412420
316301 35 9798247847827544701
4028521 119 18201723976712696136
59345606 119 9295296032120022864
6327066 14 18335979796519870309
633830 44 18186235122253496098
7062679 13 10375573902606956085
76465 3 9222936072210617073

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
10.77
2.71
0.96
14.11
0.57
-0.04
10.89
-2.08
-2.09
-0.7
-0.32
-0.06
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
615.247

> <PUBCHEM_SHAPE_VOLUME>
180.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$