68934187
  -OEChem-04192422513D

 66 69  0     1  0  0  0  0  0999 V2000
    1.5848   -2.6316   -0.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9515   -4.0749    1.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6989   -3.6501   -0.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418    1.7608    2.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8089    0.4319    0.5068 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690   -2.2407   -0.7242 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.9724   -0.6687    0.9424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7921   -0.9480    0.0580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3541   -1.4007   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6092   -1.8072    1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896    1.5082   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088   -1.4482    1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760   -1.7674   -1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311    2.3879   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928   -2.2291   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1854   -1.8623    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -2.1817   -1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444   -3.2503    0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4439    1.7088   -1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938   -2.6567    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7945   -3.1220    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267    3.4681   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203    2.2054    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395    2.7890   -2.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809    3.6687   -2.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1680    2.5375    0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561   -1.0204   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3351   -2.6500   -2.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609    2.3437    2.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608    3.0401   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873   -0.2461   -1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186    2.6527    1.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    3.3490   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472    3.1554    0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    0.9675   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499    0.5175    1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1092    1.3638    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2950   -1.0194   -0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1551   -1.7884    2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6239   -1.4020    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508    0.5741    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8607   -1.1653    1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -1.7343   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -1.8750    1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   -2.4653   -2.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2818    1.0417   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498   -1.6552    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -3.3683    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220   -3.1789    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413   -4.1447   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    4.2844   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9117    2.9521   -3.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479    4.5327   -2.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313   -3.6162   -2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3468   -2.7759   -2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711   -1.9348   -2.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0498   -5.0103    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749    1.9516    2.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361    3.0626   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4827   -0.5138   -2.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650    2.4993    2.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404    3.7036   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052    3.3902    0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5005    1.6042   -1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5506    0.7814    2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5593    2.3061    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 18  1  0  0  0  0
  2 57  1  0  0  0  0
  3 18  2  0  0  0  0
  4 23  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 41  1  0  0  0  0
  6 21  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 27  1  0  0  0  0
  7 36  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 38  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  2  0  0  0  0
 12 16  1  0  0  0  0
 12 42  1  0  0  0  0
 13 17  2  0  0  0  0
 13 43  1  0  0  0  0
 14 22  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 24  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  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 25  1  0  0  0  0
 22 51  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 32  1  0  0  0  0
 29 58  1  0  0  0  0
 30 33  2  0  0  0  0
 30 59  1  0  0  0  0
 31 35  1  0  0  0  0
 31 60  1  0  0  0  0
 32 34  2  0  0  0  0
 32 61  1  0  0  0  0
 33 34  1  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 37  2  0  0  0  0
 35 64  1  0  0  0  0
 36 37  1  0  0  0  0
 36 65  1  0  0  0  0
 37 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68934187

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
210
168
82
80
239
173
211
224
54
71
207
205
113
227
30
83
171
60
177
4
99
176
208
212
68
148
230
132
58
93
188
136
126
72
50
154
141
59
217
209
65
25
145
19
196
167
121
215
139
102
108
144
95
115
197
116
90
109
127
12
5
110
169
190
57
183
180
123
234
149
201
100
178
77
237
175
186
47
70
2
242
114
32
153
48
31
233
125
223
63
129
120
220
135
157
200
152
161
142
118
36
140
151
187
174
185
192
74
89
241
226
166
122
1
66
111
35
219
87
91
105
128
7
62
20
235
170
229
225
98
206
244
159
162
34
150
165
163
181
194
221
79
53
172
189
243
103
231
41
184
143
85
40
38
61
117
42
52
213
94
45
214
133
146
164
191
216
55
17
236
26
97
78
160
130
232
147
69
76
14
106
203
51
8
49
156
228
16
46
13
195
43
64
104
199
101
193
240
81
92
9
204
44
86
202
24
75
138
96
10
88
27
124
23
222
28
15
134
107
33
131
182
238
198
21
112
11
119
218
155
84
73
3
39
158
67
18
179
29
56
137
22
37

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.36
10 0.06
11 0.1
12 -0.15
13 -0.15
14 0.09
15 0.08
16 -0.15
17 -0.15
18 0.66
19 -0.15
2 -0.65
20 0.28
21 0.37
22 -0.15
23 0.4
24 -0.15
25 -0.15
26 0.09
27 0.41
28 0.37
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 0.16
37 -0.15
4 -0.57
41 0.4
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.87
51 0.15
52 0.15
53 0.15
57 0.5
58 0.15
59 0.15
6 -0.84
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
7 -0.62
8 0.51
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 7 acceptor
3 2 3 18 anion
6 11 14 19 22 24 25 rings
6 26 29 30 32 33 34 rings
6 7 27 31 35 36 37 rings
6 9 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
041BDA2B00000006

> <PUBCHEM_MMFF94_ENERGY>
150.5719

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.031

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 18192718843417164139
10581848 31 18342183305812029328
12422481 6 18269564991240282505
14040221 10 16699807581302392379
14790565 3 17476363799022170689
14932702 115 18269832022026283264
15001296 14 18335140903839781652
16067690 210 16226333612344342004
20764821 26 18270956822552840546
21049683 271 18194412318851522587
3298306 158 18337941303904874480
354706 132 17822300072120721406
4394409 98 17107328097331161016
463206 1 18196653986837375968
469060 322 18187097156264275988
508706 21 18335688438912724949
5265222 85 17907015432685853336

> <PUBCHEM_SHAPE_MULTIPOLES>
723.02
13.13
6.12
1.94
12.34
0.36
0.2
4.23
2.39
-4.4
0.2
-0.42
-0.74
3.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1564.129

> <PUBCHEM_SHAPE_VOLUME>
392.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$