55191
  -OEChem-04242404073D

 55 57  0     0  0  0  0  0  0999 V2000
    2.4292   -1.1144   -1.9544 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0935    1.7349    0.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636    1.9220    0.3567 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134    0.3371   -0.6518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632    0.3926    0.1061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7469   -1.3293   -0.9935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6142   -0.3345    1.0227 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312   -1.8977    0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015   -2.0923   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6095   -0.5824    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343    3.1247    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    1.4619   -1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507    2.9015   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011    1.5941   -0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649    2.1073    1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222    1.7357   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   -0.9263   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777    0.6085    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8084   -3.0556    0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628   -1.8975    1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255    0.3051   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070    0.8351    1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779   -0.4510    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342   -2.1276   -1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6748   -1.1633    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8399   -2.0887   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759   -2.2285   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749   -2.9929   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0244   -0.3715    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4533   -0.6421   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504    3.3665    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119    3.9928   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305    1.2697   -2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288    2.3575   -1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627    3.8133   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542    2.7783   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134    1.4047   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211    2.4158   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062    2.9449    1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655    2.3478    2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285    0.8174   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    1.9481    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5944   -3.1037    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2880   -4.0201    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2973   -2.9377    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144   -2.8463    1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0268   -1.0974    1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223   -1.7646    2.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9688    0.1635   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771   -0.5568   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219    0.0338    1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472    1.0624    2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8761   -2.8228   -1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4133   -1.0595    1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7012   -2.7411   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 23  2  0  0  0  0
  6 24  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 17  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 18  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 21  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 22  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 24 26  2  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55191

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.06
11 0.27
12 0.3
14 0.27
15 0.27
17 0.57
18 0.57
2 -0.57
21 0.37
22 0.37
23 0.72
24 0.16
25 0.16
26 -0.15
3 -0.81
4 -0.42
5 -0.84
53 0.15
54 0.15
55 0.15
6 -0.62
7 -0.62
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 cation
1 7 acceptor
3 8 19 20 hydrophobe
4 5 6 7 23 cation
6 3 5 14 15 21 22 rings
6 4 8 9 10 17 18 rings
6 6 7 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000D79700000004

> <PUBCHEM_MMFF94_ENERGY>
62.2911

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17344362042656257033
10622 236 18334293124033341249
11211813 128 18411417281861386922
12107183 9 18271541831828300169
12166972 35 17894633642960120614
12596602 18 18342736304220022888
12655364 74 13319472494960281994
13533116 47 18338237166805684216
13782708 43 17822291318882432699
13885169 86 10375863100013674531
14251740 57 18272377434430895134
14251751 18 18334011683838479405
14251764 75 10231747898910374862
14344974 204 18048028576775335554
14347332 77 18410013247908573261
14528608 73 10737279182445445653
14848178 5 18260548922092311933
15019793 15 17759809530478214851
15142526 21 10952052247465644189
15183329 4 13551186680489819079
15342168 16 9655580695127355121
15510800 12 17822017518627171882
15721738 202 17846786217160890730
17492 89 18266740182512360918
17857418 61 18343586278501206013
1813 80 18334306378661691429
18335252 114 8790343096112512161
19315092 285 18342171138427766632
1979834 28 17418106411652084807
20028762 73 18339641149082278914
21315764 119 16805316691856270647
21585483 132 18055337296805428647
25222932 49 18335977636404086206
270888 7 10087632702434325994
3680242 22 18410863169969420319
3729539 64 17676481740465135379
397830 11 11455614344350887061
4017518 198 14941065800320440386
439807 62 18187364329258392871
44062 13 18115021879851674981
46194498 28 17023462061695748948
5104073 3 18202282459747655888
513202 73 18260552234641206125
5718773 13 18260543377864799426
59682541 52 14129047102246777016
6034566 193 9943513129487004897
7970288 3 18410007745475127539
96874 4 18341044194638440583

> <PUBCHEM_SHAPE_MULTIPOLES>
498.42
18.05
3.54
1.46
13.14
0.62
-0.01
-16.72
-2.82
-1.59
-0.29
-0.19
-0.31
-1.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
1030.494

> <PUBCHEM_SHAPE_VOLUME>
282.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$