67853010
  -OEChem-04182422253D

 69 72  0     1  0  0  0  0  0999 V2000
   -3.9215   -1.4193   -0.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501    2.1600   -0.6452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    4.1820   -1.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887   -3.8557   -0.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    0.2865   -0.8125 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648    2.7943   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9242    1.6834   -1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892    2.8081    0.4392 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5469   -0.4829   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -1.7010    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742    3.8581    1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6225   -1.6350   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -0.4012   -1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441   -0.1969    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852    3.1397   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093   -2.6831    0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -2.6406   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0527    3.8968    2.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428   -0.6377    0.4918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8980   -1.0552    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5137   -1.1862    1.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9077   -2.4108    1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301   -2.3153   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0391   -2.5251    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2804    0.8199    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -1.7133   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386   -1.1318    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629   -3.1977   -1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -0.8308    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243   -2.8967   -1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4902   -2.8879    1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377    1.2171   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0735    1.7688    1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881    2.5630   -1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9241    3.1147    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9813    3.5117   -0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502    3.7595   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449    2.6691    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    1.6696   -1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    1.8323   -2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880    1.8277    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766    4.8569    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    3.6349    2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955    0.0382   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3237    0.7535    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541   -3.6430    1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2279    4.2260    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221    4.5982    3.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042    2.9105    2.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911   -0.8531    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4937   -0.8840   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3257   -0.4193    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5229   -0.9958    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4481   -3.1643    1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6558   -3.1730    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4417   -2.7245    2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -0.4432    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168   -4.1219   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774    0.1013    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154   -3.5871   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    2.3906   -1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8977   -2.2835    2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5696   -3.9416    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1099   -2.7287    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5141    0.5032   -2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281    1.4720    2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360    2.8729   -2.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7628    3.8535    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8652    4.5597   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 26  1  0  0  0  0
  2 15  1  0  0  0  0
  2 61  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 18  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 44  1  0  0  0  0
 14 21  1  0  0  0  0
 14 45  1  0  0  0  0
 16 22  1  0  0  0  0
 16 46  1  0  0  0  0
 17 23  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 19 50  1  0  0  0  0
 20 24  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  2  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 31  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 32  2  0  0  0  0
 25 33  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 27 57  1  0  0  0  0
 28 30  2  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 34  1  0  0  0  0
 32 65  1  0  0  0  0
 33 35  2  0  0  0  0
 33 66  1  0  0  0  0
 34 36  2  0  0  0  0
 34 67  1  0  0  0  0
 35 36  1  0  0  0  0
 35 68  1  0  0  0  0
 36 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67853010

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
215
137
31
176
134
219
63
68
111
74
167
82
83
233
101
79
192
100
164
143
237
151
189
209
72
211
44
132
213
113
21
97
24
69
149
152
228
172
196
147
200
38
43
81
60
128
89
178
116
157
48
108
78
121
123
95
245
47
71
126
110
242
120
179
250
22
76
184
29
227
244
41
199
136
114
180
92
163
159
183
208
57
90
174
125
204
168
240
86
212
32
45
222
115
131
50
190
17
223
203
64
232
150
106
141
161
33
53
84
91
118
62
59
99
166
206
112
66
77
109
248
56
185
42
214
54
188
23
207
198
36
37
229
127
96
171
67
107
135
210
138
39
55
46
15
16
51
139
26
158
6
103
61
27
133
169
226
87
155
18
94
225
170
243
19
142
2
234
165
144
13
102
156
221
52
117
7
205
85
12
236
35
153
217
216
104
197
122
246
181
187
201
145
3
247
195
194
5
98
30
186
238
70
191
34
239
182
11
162
28
230
129
73
146
93
148
8
235
88
40
105
224
173
241
14
202
160
80
124
220
140
193
154
75
231
58
130
177
25
249
65
20
10
119
218
175
9
49
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.36
12 -0.09
13 -0.3
14 -0.15
15 0.66
16 -0.15
17 0.57
19 0.42
2 -0.65
21 -0.15
22 -0.15
23 0.09
25 -0.14
26 0.08
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
4 -0.57
44 0.15
45 0.15
46 0.15
5 0.05
53 0.15
54 0.15
57 0.15
58 0.15
59 0.15
60 0.15
61 0.5
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 0.26
8 0.06
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 31 hydrophobe
1 4 acceptor
1 5 cation
3 2 3 15 anion
5 5 9 10 12 13 rings
6 23 26 27 28 29 30 rings
6 25 32 33 34 35 36 rings
6 9 10 14 16 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
040B5AD200000001

> <PUBCHEM_MMFF94_ENERGY>
92.0825

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.047

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18342167826311342860
10939801 23 18338236072395963084
12107698 1 18334859441848031251
12422481 6 18042965368139834550
12925494 130 18339077087053691641
12978246 48 18413110567420138397
13165053 182 12170487122165147602
13560911 43 18336831990897576089
14117953 113 18052257297903762220
14415360 78 17756413869504921581
14466204 15 18339077099347418498
14725015 67 18333731338781162795
15001296 14 18196937888063744954
17980427 23 17774147028859428030
20764821 26 18410570712529485532
3388396 114 17552614256008354749
350125 39 18412270558122653013
4144715 1 18262245400078978539
437795 96 18118398441416574773
5104073 3 18192434074126788851
5776283 40 17832724730648074212
6371009 1 18341320146133877447

> <PUBCHEM_SHAPE_MULTIPOLES>
712.4
15.55
6.17
1.49
6.84
3.94
-0.33
-7.81
-5.72
0.48
-0.69
0.29
0.71
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
1529.276

> <PUBCHEM_SHAPE_VOLUME>
392.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$