54693350
  -OEChem-05132404063D

 37 39  0     0  0  0  0  0  0999 V2000
    3.0648    1.0926    1.4647 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917    3.5966    0.2018 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3901   -2.1985    0.4157 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0455   -1.7470    2.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859   -3.4769   -1.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780    3.1572    1.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379   -1.2212   -1.4364 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652    1.1242   -0.8347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923    1.8652   -0.8925 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -0.3810    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668   -0.1629   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001   -1.6526    1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    1.8798    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    0.9052   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829   -2.6854    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501    3.7099   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655   -2.5056   -1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168    2.8840   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454   -0.0554   -1.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8043    0.9194    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428   -0.9870    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239   -1.0015   -1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829   -0.0266    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6582   -3.0325    1.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477   -1.0323   -2.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166    4.7519   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343    3.3918   -1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155   -3.6893    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913    1.7771   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700   -0.0781   -2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5799    1.6300    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903   -1.7429   -1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2568    0.0068    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043   -2.6760    2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2930   -3.8754    2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5864   -2.3492    2.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631   -3.4124    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 34  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 15  2  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 19 22  1  0  0  0  0
 19 30  1  0  0  0  0
 20 23  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54693350

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
60
68
149
176
31
20
71
110
116
44
52
206
135
70
167
184
92
96
16
108
30
220
37
197
131
56
50
194
196
18
22
48
63
210
81
215
94
186
195
142
58
224
65
205
178
228
2
19
190
72
87
5
203
138
1
162
23
79
132
163
3
125
104
139
152
208
230
33
199
192
10
38
222
122
86
123
54
7
42
34
51
13
84
129
216
80
217
134
27
207
124
21
182
188
187
155
113
36
140
118
218
57
150
172
221
128
147
91
115
66
175
98
212
198
35
204
88
14
67
227
202
154
40
75
133
97
219
117
143
121
171
170
107
12
6
62
148
157
112
151
46
45
61
180
164
78
225
137
136
49
146
25
41
144
73
201
127
166
130
165
76
159
169
77
39
24
55
82
141
105
145
200
106
17
158
181
83
226
43
185
89
9
85
174
47
69
93
168
74
95
191
8
15
102
153
156
223
120
211
193
26
111
64
179
101
99
173
11
100
90
213
229
53
119
189
160
183
28
103
177
59
214
32
126
161
29
114
109
209

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 -0.01
11 0.29
12 0.12
13 0.43
14 0.12
15 -0.14
16 0.29
17 0.62
18 0.57
19 -0.15
2 -0.29
20 -0.15
21 0.1
22 -0.15
23 -0.15
24 0.23
25 0.37
28 0.15
29 0.37
3 -0.33
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
4 -0.53
5 -0.57
6 -0.57
7 -0.49
8 -0.57
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 24 hydrophobe
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 acceptor
1 9 donor
5 1 8 10 11 13 rings
6 14 19 20 21 22 23 rings
6 7 10 11 12 15 17 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>
27

> <PUBCHEM_CONFORMER_ID>
03428DE600000004

> <PUBCHEM_MMFF94_ENERGY>
55.6621

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.829

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 11170748538214956172
12156800 1 14656075826100084112
12363563 72 18187641366921950712
12553582 1 18341894069485919636
12596599 1 18339089185606832203
12712778 12 16968851170581701474
13533116 47 18195252342056841571
14251757 5 17406571212074687574
14848160 33 18335412517402223575
14863182 85 18192437600131187532
15422964 175 18411982451226041557
16719943 64 16322603263789853879
17138139 8 16403917174059637669
17974551 9 16268562430450618835
1979834 28 18202565115866681179
19930381 70 18338521945076384651
20775530 9 18410293609955627519
21315759 227 18115585001788209315
21344244 181 17839210694195381188
21421861 104 18269569380486388049
21475661 188 11886859224039387075
3117164 225 18197243420170620121
345986 75 18131078168732730945
3737641 26 18129676205328368942
392239 28 17343759746222229808
44317340 157 9222410454999442403
484985 159 15368887020080859896
5265222 85 16178781641777365022
5309563 4 18338236071810147249
613672 6 18338782421556980575
6287921 2 18059861696246587775
6433294 58 18045504368148321603
7097593 13 18272661142632662005

> <PUBCHEM_SHAPE_MULTIPOLES>
472.91
9.55
4.92
1.69
11.49
1.23
-0.14
-8.21
-3.57
-3.25
0.23
-0.23
-1.1
1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
977.541

> <PUBCHEM_SHAPE_VOLUME>
273.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$