25138030
  -OEChem-05072423323D

 38 40  0     0  0  0  0  0  0999 V2000
    0.8126   -2.7516    1.8931 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001   -3.2853   -1.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    2.4190    0.2376 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7602    0.8631   -0.5777 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    1.6256   -0.1664 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066    3.9859    0.0497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119   -2.0846   -1.9768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646    1.2185    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9538    0.1160   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853   -1.0708   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883   -0.4705   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437    1.9215   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592    2.6901    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5069    1.1342    1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -1.1550    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2383   -0.0526    1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7659   -0.9584    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387   -1.3069   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457    3.2069   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218    4.2093   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941   -2.2831    1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -2.6314   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580   -2.2204   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -3.1194    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029    0.2281   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496    3.2442    0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371    1.9859    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    1.1253   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4139   -2.0685    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1274   -0.1181    1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412   -0.3502    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6420   -0.9400   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3933    3.4313   -0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225    5.2515   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847   -3.2829   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661   -4.1506    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223   -1.2650   -2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -2.8712   -2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 23  2  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 13  2  0  0  0  0
  6 20  1  0  0  0  0
  7 23  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25138030

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.19
10 0.09
11 0.1
12 0.41
13 0.72
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.16
21 0.19
22 -0.15
23 0.54
24 -0.15
25 0.15
26 0.4
27 0.15
28 0.4
29 0.15
3 -0.6
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.37
38 0.37
4 -0.6
5 -0.62
6 -0.62
7 -0.8
8 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 donor
1 4 donor
1 7 donor
4 3 5 6 13 cation
6 11 17 18 21 22 24 rings
6 5 6 12 13 19 20 rings
6 8 9 10 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
18

> <PUBCHEM_CONFORMER_ID>
017F936E00000001

> <PUBCHEM_MMFF94_ENERGY>
90.712

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 17472140575064578154
10721379 63 17541043971202150391
11014199 57 18341043099089711206
12156800 1 12600987442996100967
12553582 1 18337950082696331382
12788726 201 18119823408839385450
13402501 40 16389861068728943723
13583140 156 18187651314905062507
138480 1 18409171008557534888
14081887 123 18123727791745671160
14117953 113 17982174422807936317
14178342 30 18055904631139256297
14844126 61 17903341620744526906
15403338 16 17389947756072975091
16110190 28 18270686368277731354
19026451 147 17909235294663588591
19319366 153 18115046150769808790
19930381 70 17903645420787473971
20291156 8 18336550391466968832
21634736 98 18410579500332700902
23598288 3 17829037715412854458
238 59 17903631126893349194
238918 7 17119433715683896646
352729 6 17256803395870887860
6287921 2 18199460129331317954
7097593 13 18341052998988724421

> <PUBCHEM_SHAPE_MULTIPOLES>
455.86
7.14
5.49
1.22
1.23
3.88
0.04
-4.74
-0.91
-2.44
0.46
0.46
-1.09
-1.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
994.366

> <PUBCHEM_SHAPE_VOLUME>
245

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$