66875824
  -OEChem-05042406203D

 59 62  0     1  0  0  0  0  0999 V2000
   -4.5968    0.7120    1.4762 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5317   -0.8023   -0.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    0.7710   -0.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6985   -2.5911    0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0500   -0.7616    0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    1.4667    0.3811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1283    0.0822   -0.9807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673    0.2237    0.4285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3752    1.5610    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    2.7365    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575    0.3055    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893    2.6788    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9511    0.5864    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5014    0.2395   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    1.7449   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421    1.6903   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7874   -0.5973   -0.6464 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7915    3.5581    1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521   -1.8671    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907   -1.2265   -1.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9444    2.5697    0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690    3.5034    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3135    0.7810    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4508    0.0821   -1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2322    0.6192   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8087    0.2743   -1.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043   -1.2102   -3.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7046   -2.6528    1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917   -2.1660    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725   -1.2858   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135   -3.7377    1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828   -3.2509    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2301   -4.0368    1.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959   -0.0129    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190    2.3523    0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5429    1.8247   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734    3.5355    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5470    3.0082   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177    1.2239    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    1.0708   -1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548   -0.7085    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2017    4.2911    1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -0.6845   -2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703   -2.2635   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169    2.5310    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6380    4.1877    2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6515    1.0504    1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1309   -0.1871   -2.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2915    0.7652   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5377    0.1528   -2.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450   -1.6457   -3.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372   -0.1891   -3.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3688   -1.7950   -2.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7551   -2.4409    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837   -1.5574   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -4.3511    2.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294   -3.4827    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6904   -4.8817    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4632   -3.0551    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 30  1  0  0  0  0
  4 59  1  0  0  0  0
  5 30  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 39  1  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  2  0  0  0  0
 14 24  2  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  2  0  0  0  0
 18 42  1  0  0  0  0
 19 28  2  0  0  0  0
 19 29  1  0  0  0  0
 20 27  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 31  1  0  0  0  0
 28 54  1  0  0  0  0
 29 32  2  0  0  0  0
 29 55  1  0  0  0  0
 31 33  2  0  0  0  0
 31 56  1  0  0  0  0
 32 33  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66875824

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
111
10
6
79
160
147
184
186
109
64
118
77
42
152
180
49
104
14
225
66
219
175
61
129
177
139
15
142
115
127
190
52
206
85
168
88
143
162
28
92
138
27
128
65
183
224
120
58
153
140
229
23
34
130
102
67
110
148
78
32
84
134
171
24
50
165
80
63
98
150
131
54
5
210
212
22
178
86
44
226
189
51
161
116
133
113
70
90
16
192
101
174
227
154
76
159
207
169
182
221
89
119
211
96
25
43
195
146
179
173
141
204
41
136
216
105
181
220
163
208
94
47
158
200
26
83
68
176
35
100
117
124
217
135
55
112
228
72
114
99
62
73
151
125
59
197
122
213
167
82
60
196
71
145
188
33
30
108
18
132
157
121
20
48
215
31
45
201
9
93
57
149
205
218
156
97
53
12
172
198
137
203
164
223
126
166
75
91
46
209
144
194
21
187
107
39
8
214
155
2
56
11
222
7
4
81
185
17
191
13
87
106
19
3
74
37
170
123
202
29
40
193
199
69
36
95
103

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.08
10 0.41
11 0.2
12 -0.14
13 0.04
14 0.23
15 -0.15
16 0.08
17 0.34
18 -0.15
19 0.08
2 -0.36
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
28 -0.15
29 -0.15
3 -0.36
30 0.66
31 -0.15
32 -0.15
33 -0.15
39 0.36
4 -0.65
40 0.15
42 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
50 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.5
6 -0.9
7 -0.57
8 0.46
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 2 acceptor
1 27 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 acceptor
3 4 5 30 anion
5 1 7 11 13 14 rings
6 12 15 16 18 21 22 rings
6 13 14 23 24 25 26 rings
6 19 28 29 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03FC71B000000001

> <PUBCHEM_MMFF94_ENERGY>
83.9143

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.11

> <PUBCHEM_SHAPE_FINGERPRINT>
11456790 92 18261108518119445882
11828532 37 18335711575901853578
11991303 11 17603874459301335611
12202916 173 18272371937216083094
12597179 24 18040149652569504699
12838863 1 18268422452652117118
12925494 130 18335420218184302954
13533116 47 17917713521677903584
1361 2 17917436393239498854
14725015 67 18339074887898106184
14931854 50 18264786380483250502
15183329 4 17989492935031518109
15274700 259 17531514375348951503
15328829 1 17703239404125431257
15351339 4 18191304880174514002
15927050 60 18337383950874387611
16067689 134 17909564869348481297
16664035 1 18412542077476253496
19301679 30 17395866817527763315
21049683 118 17968363645686964010
21279426 13 18410862100532937663
21781051 124 17677067827269749275
22223350 30 18116164426703635866
23559900 14 18269278035828117400
27425 322 17168989070268185416
3383291 50 18409729539116320146
340366 18 17823139101986932381
3729539 64 18262236625238649010
404807 14 15835121739751785646
4073 2 18196089078415836696
437795 51 18334300864318919035
59755656 215 18333729101066317125
6371380 46 18408605876923984744
6679774 75 17458059387177436954

> <PUBCHEM_SHAPE_MULTIPOLES>
649.53
20.3
4.58
1.77
20.59
1.75
-0.95
-4.86
-8.1
-6.39
3.03
-0.52
0.78
2.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
1381.364

> <PUBCHEM_SHAPE_VOLUME>
362.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$