46861522
  -OEChem-06181323083D

 68 72  0     1  0  0  0  0  0999 V2000
    2.9196   -3.5421    3.5184 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0587    0.7694    1.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453   -1.0710   -0.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    0.3315    1.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0570    0.1289   -0.8590 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608   -0.6898    0.5072 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090   -3.1995   -1.3996 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254    2.9234    0.9500 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017    3.6562    2.0414 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    4.6201    1.6748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4240    0.6413   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6006   -0.1262   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9558   -0.5356   -1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1058    0.5220   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183   -0.0721   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -2.0285    0.3820 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9836   -3.4643   -2.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421   -0.4773    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044   -0.4673   -1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939    0.1204    0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747   -2.0166   -0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908   -2.5607    1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4664   -0.6698   -1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559   -0.0822    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346   -4.8598   -3.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -2.4084   -3.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942   -3.4016   -1.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143    0.3976    1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    1.7407    1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941   -2.6571    2.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6770   -3.0083    1.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766    3.3924   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -3.1748    3.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    4.4813    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0127    2.9836   -1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902    5.2282   -0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188    3.7370   -2.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447    4.8388   -1.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6327    1.6289   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5744    0.3454   -0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4610   -0.7733    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3953   -1.4625   -1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4952   -0.3374   -2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2861   -0.0276   -1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761   -2.6978    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1210   -0.6203   -2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9430    0.4189    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386   -3.9301   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635   -0.9728   -1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483    0.0461    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668   -2.4035   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7269   -4.9361   -3.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -5.0961   -3.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1084   -1.4013   -3.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085   -2.3655   -3.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885   -2.6436   -4.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940   -4.0899   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445   -3.6868   -2.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205   -5.6325   -2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545    1.8776    1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685    1.8825    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -2.3671    2.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5041   -3.0551    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452   -3.3556    4.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508    2.1282   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570    6.0847   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    3.4591   -3.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1620    5.4033   -2.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  1 33  1  0  0  0  0
  2 14  2  0  0  0  0
  3 21  2  0  0  0  0
  4 28  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 44  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 28  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 48  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  2  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 45  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 23  1  0  0  0  0
 19 46  1  0  0  0  0
 20 24  2  0  0  0  0
 20 47  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  2  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 59  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 51  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 33  2  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 64  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 65  1  0  0  0  0
 36 38  1  0  0  0  0
 36 66  1  0  0  0  0
 37 38  2  0  0  0  0
 37 67  1  0  0  0  0
 38 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46861522

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
102
175
133
74
166
203
185
115
76
132
24
140
42
60
21
184
182
26
208
205
67
57
196
146
13
105
158
112
187
109
201
84
191
180
104
50
116
125
36
157
62
183
135
118
37
156
107
19
212
38
197
194
85
54
117
198
83
174
63
168
95
16
152
43
89
79
172
199
22
129
88
163
178
165
136
80
78
40
110
35
128
10
143
90
155
138
23
179
173
200
190
142
167
149
58
119
92
154
186
34
96
39
127
25
189
126
73
59
177
147
121
51
137
86
124
195
144
162
170
100
18
122
20
108
169
106
209
210
64
176
68
171
94
130
49
213
48
61
44
207
204
47
81
72
99
151
202
206
77
98
5
93
33
3
27
75
193
12
9
181
131
192
164
55
139
159
45
30
32
211
46
69
153
41
87
150
17
188
103
29
134
2
66
161
56
141
82
28
148
145
111
97
14
91
123
52
4
65
101
160
15
120
8
31
53
113
71
6
70
114
7
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 -0.08
10 -0.23
11 -0.1
12 -0.2
13 -0.2
14 0.63
15 0.12
16 0.54
17 0.3
18 0.12
19 -0.15
2 -0.57
20 -0.15
21 0.57
22 -0.18
23 -0.15
24 -0.15
28 0.57
29 0.32
3 -0.57
30 -0.15
31 -0.11
32 -0.15
33 -0.11
34 0.23
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 0.1
4 -0.57
40 0.1
41 0.1
42 0.1
43 0.1
44 0.37
46 0.15
47 0.15
48 0.37
49 0.15
5 -0.55
50 0.15
6 -0.48
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
7 -0.73
8 0.31
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 7 donor
4 17 25 26 27 hydrophobe
5 1 22 30 31 33 rings
5 8 9 10 32 34 rings
6 15 18 19 20 23 24 rings
6 32 34 35 36 37 38 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02CB0CD200000001

> <PUBCHEM_MMFF94_ENERGY>
119.5164

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.857

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 18114481024164618461
10721379 63 18412825798230203833
11062273 29 18339654368716926908
11115154 58 18121201337231790445
11505856 67 16904958562723357733
11763715 3 17696761329852863826
12160290 23 17111863011338330944
12660671 118 18411992376673909765
12788726 201 17335048444206735456
14918310 93 18269012985038098312
15439362 3 18200035015337107584
15484559 13 18268431239379510820
15775530 1 17765956594977243482
20578428 11 18273216366308669823
20587220 46 16949999227848027503
21716022 299 17968645107783929820
23559900 14 18259705618998295231
376196 1 18122906430315326872
4046055 25 17756128334902388015
4058900 60 18200591372410020777
6609424 69 17988382436972702885
9962374 69 18260558823010515655

> <PUBCHEM_SHAPE_MULTIPOLES>
738.38
13.25
7.89
3.66
48.98
8.14
-0.35
0.5
6.13
-18.21
0.62
-5.31
-5.04
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1579.744

> <PUBCHEM_SHAPE_VOLUME>
411.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$