58918849
  -OEChem-04232406113D

 48 48  0     1  0  0  0  0  0999 V2000
   -3.1516    0.3647   -0.2805 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669   -1.4312    1.3183 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828    0.5663    2.0799 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114    1.6911   -0.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866   -0.6657   -1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6246    0.5819   -0.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2383    1.1527   -0.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    1.2751   -1.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844   -1.3377    0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0232   -0.9115   -0.4945 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9009   -1.0734    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082   -0.3199    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421   -0.5834    1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    0.1471    1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965   -2.0487    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622    0.3921    1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -1.8037    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3607   -1.6137   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122    0.6063   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138    2.8838    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090   -1.8811   -1.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644    2.7133   -1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183    3.9679   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965   -2.6723   -2.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482   -2.4118    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8840   -0.8386    1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622   -1.1868   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254    0.9125    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482   -3.0026    0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    1.3464    1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656   -2.5747    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2204   -2.6965   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8223   -1.2594   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658   -1.4234    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    0.7497   -1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631    3.1835   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787    2.7152    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843   -2.4695   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5725   -1.6588   -1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665    3.6692   -0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369    4.1391   -1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524    4.9065    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1074   -2.0972   -3.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -2.8886   -2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387   -3.6162   -2.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7190    3.1262   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    2.9749   -1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0562    3.1091   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  7 19  2  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 23  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58918849

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
89
80
114
103
152
116
127
133
75
129
58
50
155
124
138
27
120
123
65
39
54
31
101
115
51
23
86
78
153
66
62
49
37
141
125
20
33
109
98
32
28
146
83
48
119
95
44
2
47
108
131
96
52
150
128
117
40
159
70
158
72
99
69
143
42
144
105
110
121
88
8
85
71
87
104
93
5
107
157
59
122
132
36
41
18
26
97
134
118
112
136
22
79
147
90
67
142
160
16
12
21
61
63
43
81
46
9
68
161
6
94
130
111
162
14
25
140
4
34
137
60
29
151
3
17
73
56
74
7
139
102
145
156
13
149
19
11
92
53
35
15
91
64
154
45
126
38
135
148
82
100
30
57
76
10
84
113
106
55
24
77

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 1.24
10 0.06
11 -0.14
12 0.82
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
19 0.57
2 -0.34
20 0.28
21 0.28
22 0.3
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.15
35 0.37
4 -0.55
5 -0.55
6 -0.7
7 -0.57
8 -0.73
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 18 hydrophobe
1 6 acceptor
1 7 acceptor
1 8 donor
6 11 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
038307C100000001

> <PUBCHEM_MMFF94_ENERGY>
31.58

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11595378 159 12107784116419375974
12173636 292 18187090524513186779
12670546 177 18131348631059671198
12892183 10 11170209656746694222
13583140 156 16443336628747232914
14251751 93 18340204085812311708
14251764 30 17699560657031337503
14251764 38 18259992565563127876
15183329 4 17168999881318294738
1813 80 15052015654394257288
18186145 218 18334871506421676226
19930381 70 17757285038262202089
20693207 138 17346016961810105763
21033648 29 15285631067185207830
21095088 737 18263074582011089812
21421566 26 18130210662526634511
21864079 5 18260829259224358232
221357 26 18336268950987386804
23419403 2 17244970881936198731
23557571 272 17677353669880514515
23559900 14 18202012032318179002
25265897 201 18054530018323792245
3117164 225 10810992576317106830
3388396 114 18191583258164014604
4921388 177 16988569025849598503
531348 171 18197497312319222774
574716 61 18340766043633549542
58807428 26 8789783556953779279
59027123 10 18411699872558663382
633830 44 18260551108584425042

> <PUBCHEM_SHAPE_MULTIPOLES>
454.75
9.67
3.46
1.85
7.98
2.86
-0.4
-0.74
-3.5
-1.82
-1.77
-1.41
-0.95
-1.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
902.671

> <PUBCHEM_SHAPE_VOLUME>
272.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$