46111871
  -OEChem-04262419083D

 72 74  0     0  0  0  0  0  0999 V2000
    4.3402    2.0304   -1.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306   -4.2120    0.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055    1.7482   -1.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9050   -0.4304    0.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428    0.3941   -2.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0800    1.3178    3.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1723    0.0573   -0.2648 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129   -2.4291    0.7125 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182    1.5071   -2.0240 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3168    0.3863    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6109   -0.2402   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174   -0.8797    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408   -1.9953   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8017    0.0183    1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1570    1.9067    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    1.1957   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556   -3.0172    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    1.4419   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -3.1792    1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -3.7095    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986   -2.6152   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932    1.6326    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438    1.8209   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1374   -2.0172    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159   -2.2018   -1.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574    2.0681    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7935   -1.0061   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -1.1908   -2.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110   -0.5929   -1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894    1.5678    1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0918    2.8073   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559    1.8068    2.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3583    3.0460    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6903    2.5460    1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3321   -0.9106    1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852    0.7573   -3.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768    0.5706    3.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529    0.0150    1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491   -1.3275   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518    0.1497   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8865   -1.3257    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854   -0.3913    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982   -2.5303   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2772   -1.5850   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2873    0.4477    1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9285   -1.0685    1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3252    0.3856    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198    2.2122    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7420    2.3647    1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5138    2.3338   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338   -2.5058    2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691   -4.0142    1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -1.4384    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188   -4.2874    1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524   -4.4173   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720    1.6576    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643   -2.3793    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304   -2.6603   -1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401   -0.9203   -3.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350    0.9906    2.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587    3.2137   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863    3.6206   -0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790    2.7336    1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2132   -0.3264    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5781   -0.7460    2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6480   -1.9581    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114    1.5560   -4.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4219   -0.0743   -4.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    1.1692   -3.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051    0.2614    4.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    1.1858    4.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161   -0.3449    3.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 27  1  0  0  0  0
  4 35  1  0  0  0  0
  5 29  1  0  0  0  0
  5 36  1  0  0  0  0
  6 32  1  0  0  0  0
  6 37  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 53  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 17  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 56  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 57  1  0  0  0  0
 25 28  2  0  0  0  0
 25 58  1  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 59  1  0  0  0  0
 30 32  1  0  0  0  0
 30 60  1  0  0  0  0
 31 33  2  0  0  0  0
 31 61  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
 36 69  1  0  0  0  0
 37 70  1  0  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46111871

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
177
42
137
30
146
158
7
179
60
148
74
124
170
100
92
104
65
155
162
138
43
44
106
166
77
3
176
120
153
10
139
113
111
24
145
132
156
81
123
168
9
133
152
17
25
183
103
116
63
180
4
186
159
50
6
98
55
188
171
164
165
134
126
1
114
20
83
184
23
147
67
16
68
182
154
122
22
95
163
88
151
174
141
189
5
54
109
86
175
84
28
172
143
117
52
89
110
82
150
66
26
91
12
160
118
149
53
49
71
128
131
76
70
178
94
121
127
64
80
112
14
61
115
119
135
107
73
13
37
140
142
161
72
90
56
144
11
8
125
58
32
75
129
157
31
33
19
41
48
173
18
105
62
29
99
46
101
169
130
21
27
93
40
87
34
45
47
108
187
96
69
185
51
85
38
59
15
181
78
97
102
36
167
136
39
35
79
57

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.57
11 0.3
12 0.3
13 0.06
16 0.72
17 0.57
18 0.2
19 0.3
2 -0.57
20 0.14
21 -0.14
22 -0.15
23 0.09
24 -0.15
25 -0.15
26 0.05
27 0.08
28 -0.15
29 0.08
3 -0.02
30 -0.15
31 -0.15
32 0.08
33 -0.15
34 -0.15
35 0.28
36 0.28
37 0.28
4 -0.36
5 -0.36
53 0.37
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.36
60 0.15
61 0.15
62 0.15
63 0.15
7 -0.66
8 -0.73
9 -0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
1 9 acceptor
3 10 14 15 hydrophobe
5 3 9 18 22 23 rings
6 21 24 25 27 28 29 rings
6 26 30 31 32 33 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02BF9C7F00000002

> <PUBCHEM_MMFF94_ENERGY>
105.9092

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.831

> <PUBCHEM_SHAPE_FINGERPRINT>
11513181 2 18058446512965194199
12107698 1 17060047190624573776
12156800 1 16556468541647060661
12355185 1 17415538051421540008
12422481 6 18187374195061789088
12788726 201 18270697478830884820
13111901 51 18335419119084008108
14394314 77 18342742888664162753
14400156 162 16299210312770290178
15274700 242 18187915132558842824
16067690 210 16557915485784783576
16112460 7 18338231558285160482
16120349 306 18341335483145424491
21236236 1 18342453747375712090
24893992 56 18196102260794256731
35225 105 17058644054710133217
469060 322 18040726861176031567
484985 159 18260829328033668139

> <PUBCHEM_SHAPE_MULTIPOLES>
711.28
12.56
4.37
2.8
22.59
2.83
-0.42
-3.15
-2.14
-1.44
-0.87
-3.88
-1.12
-1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1493.081

> <PUBCHEM_SHAPE_VOLUME>
403.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$