56624317
  -OEChem-05052416463D

 57 56  0     1  0  0  0  0  0999 V2000
    4.5090    2.7468   -0.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2739    0.7185   -0.3884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3125    2.9659    1.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7192   -1.6206   -0.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3232   -1.9719    1.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0628    1.5861   -0.2336 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2344    0.9803    0.5659 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8577    1.9757    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556   -0.3354    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107    2.1350   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734    1.6282   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083   -1.4266    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651    2.0966    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819    1.4421    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    2.3127   -0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144   -2.0070    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620   -3.0901   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466   -3.0042   -1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511   -2.6587   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -2.7043   -0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012    2.7914    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1866   -3.3633   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5281   -2.2921   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6923    3.0572   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5292   -1.9624    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587    0.8739   -1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302    1.7280    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775    1.2242    1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500    2.9272    1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8955   -0.7064    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879   -0.1417    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380    2.8829   -0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047    2.3434   -1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204    0.6701   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0283   -1.7516   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636    1.3608    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019    3.0320    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    0.6989    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    3.3848   -0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0551    0.4151    0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5343    1.3742   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    3.0632   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010   -1.6926    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381   -3.3044   -1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -4.0113    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553   -2.1589   -1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141   -3.8581   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -1.8212    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519   -3.5079    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2967   -1.8526   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138   -4.2238    0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362   -1.4181   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239   -3.1314   -1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0324    2.1401   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5385    3.8447   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4572    3.3839    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3882   -1.3890    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 39  1  0  0  0  0
  2  7  1  0  0  0  0
  2 40  1  0  0  0  0
  3 21  2  0  0  0  0
  4 25  1  0  0  0  0
  4 57  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  2  3  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  2  3  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 21  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 23  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  2  3  0  0  0
 20 50  1  0  0  0  0
 21 24  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56624317

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.68
10 -0.29
11 0.14
12 -0.29
14 -0.29
15 0.06
16 -0.29
17 0.28
18 0.14
2 -0.68
20 -0.29
21 0.45
22 -0.29
23 0.06
24 0.06
25 0.66
3 -0.57
32 0.15
35 0.15
38 0.15
39 0.4
4 -0.65
40 0.4
43 0.15
5 -0.57
50 0.15
51 0.15
57 0.5
6 0.28
7 0.28
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 25 anion
4 11 13 14 15 hydrophobe
4 18 19 22 23 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
3

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
036004BD00000001

> <PUBCHEM_MMFF94_ENERGY>
16.6296

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.815

> <PUBCHEM_SHAPE_FINGERPRINT>
10864689 126 17617945733982037167
12422481 6 18408323263374856330
12522641 33 18190171301578984677
12788726 201 18051140477768942068
12978246 48 18411133675383210298
1361 2 18195523692835676016
14251764 38 18409446964590687515
14790565 3 18338519776091182022
14840074 17 18266468787238506978
15001296 14 18124312967759385682
20621476 7 18339359785531631170
338550 245 18335703866572142420
373842 8 18410569548703786295
653340 110 18126266761625959896

> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
14.03
5.67
1.09
0.74
1.53
0.21
-6.2
2.3
4.31
-0.82
0.27
0.13
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
922.854

> <PUBCHEM_SHAPE_VOLUME>
296

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$