68039453
  -OEChem-05102407433D

 65 67  0     0  0  0  0  0  0999 V2000
    3.0304   -0.1537   -1.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833    0.1439   -3.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813   -2.2374   -1.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072   -2.7219    2.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066   -1.7593   -2.1008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936   -1.4732   -1.7592 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609    0.1189    2.3562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892    2.9148    0.7443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917    1.5099    1.5411 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360    3.8934    1.4021 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    1.1098   -1.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952    2.1947   -1.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5987    1.3350   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4671    1.0643   -2.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369   -2.4380   -2.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650   -2.6935   -2.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463   -0.5277   -2.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653   -0.0105   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6713   -1.3442   -1.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135    2.0741   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    0.8214   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956   -1.1645    2.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966   -2.2857    2.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4441    0.4102   -1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923    2.4949   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9076    1.6629   -1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625    1.4032    2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835   -1.3111    2.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -3.5534    1.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848    2.7656    1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616   -2.5787    2.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763   -2.1583    1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607   -3.6999    2.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    2.4803    2.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    3.7135    1.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0331    3.1813   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159    2.0195   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952    2.2803   -2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1161    2.2979   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413    1.2982    0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519    0.5408   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743    1.9012   -2.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634    1.1404   -3.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430    0.1345   -2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858   -3.3910   -3.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506   -1.8535   -3.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830   -3.2899   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543   -3.2561   -2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297   -2.2263   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -0.6925   -1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650    0.4782   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0926   -0.2213   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4660    3.4684   -0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    0.1192    2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038    3.8808    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9029    1.9909   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278   -0.4640    2.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273   -4.4374    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197   -1.4672    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357   -1.8061    2.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405   -3.1189    1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -4.6897    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8069    2.3840    2.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    4.6185    2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069   -1.8450    2.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 31  1  0  0  0  0
  4 65  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 49  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  6 50  1  0  0  0  0
  7 22  1  0  0  0  0
  7 27  1  0  0  0  0
  7 54  1  0  0  0  0
  8 20  1  0  0  0  0
  8 30  1  0  0  0  0
  8 55  1  0  0  0  0
  9 27  2  0  0  0  0
  9 30  1  0  0  0  0
 10 30  2  0  0  0  0
 10 35  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
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 18 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 51  1  0  0  0  0
 22 23  2  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 32  1  0  0  0  0
 24 26  2  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
 26 56  1  0  0  0  0
 27 34  1  0  0  0  0
 28 31  2  0  0  0  0
 28 57  1  0  0  0  0
 29 33  2  0  0  0  0
 29 58  1  0  0  0  0
 31 33  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 33 62  1  0  0  0  0
 34 35  2  0  0  0  0
 34 63  1  0  0  0  0
 35 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68039453

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.43
10 -0.62
11 0.28
15 0.3
16 0.3
17 0.78
18 0.09
19 0.54
2 -0.57
20 0.1
21 -0.15
22 0.1
23 -0.14
24 -0.15
25 -0.15
26 -0.15
27 0.41
28 -0.15
29 -0.15
3 -0.57
30 0.72
31 0.08
32 0.14
33 -0.15
34 -0.15
35 0.16
4 -0.53
49 0.37
5 -0.73
50 0.37
51 0.15
52 0.15
53 0.15
54 0.4
55 0.4
56 0.15
57 0.15
58 0.15
6 -0.73
62 0.15
63 0.15
64 0.15
65 0.45
7 -0.6
8 -0.6
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
1 7 donor
1 8 donor
4 11 12 13 14 hydrophobe
4 8 9 10 30 cation
6 18 20 21 24 25 26 rings
6 22 23 28 29 31 33 rings
6 9 10 27 30 34 35 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
224

> <PUBCHEM_CONFORMER_ID>
040E331D00000004

> <PUBCHEM_MMFF94_ENERGY>
111.0953

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.899

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 17685525404023828312
10816530 90 17911229526385940869
12156800 1 17988061371123963310
12355185 1 16681788476110939510
12655364 131 18187934916386561254
13642711 20 18046941249330175705
17921350 177 17913735492713225077
19319366 153 18189884340878653355
20764821 26 17485346903725775413
23419403 2 17619658081212634667
27425 322 18044079383836025525
3493558 16 17096094704689332506
35225 105 17246372771144377151
469060 322 17558861548149480846

> <PUBCHEM_SHAPE_MULTIPOLES>
666.92
7.09
5.12
4.26
3.33
1.36
-1.46
-4.35
-5.02
-0.29
3.72
-2.62
1.25
-1.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1413.658

> <PUBCHEM_SHAPE_VOLUME>
368.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$