46861522
  -OEChem-04242404153D

 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
    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
    2.8205   -5.6325   -2.2528 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
    4.6668   -2.4035   -1.4898 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
   -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 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  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 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  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 18130488775298703581
10721379 63 18408604751616335289
11062273 29 18337660992790474684
11115154 58 18123768460659446125
11505856 67 16890053037636373181
11763715 3 17683517338634147154
12160290 23 17115494152784028480
12660671 118 18409438172507880453
12788726 201 17324654284042724336
14918310 93 18264187189849083784
15439362 3 18189049970757656704
15484559 13 18264768933651113508
15775530 1 17758437262588150106
20578428 11 18259983808292895103
20587220 46 16989127561030593903
21716022 299 17988094313133084636
23559900 14 18273494555667528383
376196 1 18122063366889827736
4046055 25 17768265521638860079
4058900 60 18188493613473325985
6609424 69 17968638459422814245
9962374 69 18272641351993178823

> <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

$$$$