68319978
  -OEChem-04182416403D

 61 65  0     1  0  0  0  0  0999 V2000
    5.1008   -1.1255   -0.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664    1.8015   -0.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5502    0.2577    2.2734 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5853   -3.3586    0.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6148    2.7104    0.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113    1.5621    2.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    0.3007   -0.2290 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -0.0357    0.9448 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873    1.8222   -1.9244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537    1.3073    0.1808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    2.2775   -1.6039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253   -1.2761   -1.1237 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846    1.2027    0.0673 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5813    0.1866   -0.6428 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2748    0.3657    1.0544 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3471   -0.9840    0.3530 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5498   -2.1823    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603    1.0437   -0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442   -0.3292    0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119    0.8216   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436    1.4742   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5725    1.9545   -0.2050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2606    1.1681   -1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6057   -0.2462   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054    2.3998   -2.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7402   -0.7641   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723    2.0337    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2710   -2.4590   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5427   -2.1638   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415   -3.7543   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3261   -3.2111    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5368   -4.7771   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8095   -4.5120    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5647    2.8619    1.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7638    3.6270    1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9206    2.0089    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783    0.3068   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    0.7566    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1255   -0.9681   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7189   -2.2933    1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4891   -2.0991    1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8182    2.2904   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890    1.1495    2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910   -0.9878    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761    2.9876   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7193   -4.1075    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840    1.6757   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209    1.1402   -2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548    0.6551    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122    3.0503   -3.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060   -1.1846   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6197   -0.1990   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -3.9615   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3196   -3.0185    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553   -5.7948   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4093   -5.3238    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8802    1.8731    2.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1038    3.4123    2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4613    4.6114    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2242    3.0973    0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5122    3.7608    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 42  1  0  0  0  0
  3 15  1  0  0  0  0
  3 43  1  0  0  0  0
  4 17  1  0  0  0  0
  4 46  1  0  0  0  0
  5 27  1  0  0  0  0
  5 34  1  0  0  0  0
  6 27  2  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
  9 18  2  0  0  0  0
  9 25  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 49  1  0  0  0  0
 11 21  1  0  0  0  0
 11 25  2  0  0  0  0
 12 24  1  0  0  0  0
 12 28  1  0  0  0  0
 12 51  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  2  0  0  0  0
 25 50  1  0  0  0  0
 26 29  1  0  0  0  0
 26 52  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 53  1  0  0  0  0
 31 33  1  0  0  0  0
 31 54  1  0  0  0  0
 32 33  2  0  0  0  0
 32 55  1  0  0  0  0
 33 56  1  0  0  0  0
 34 35  1  0  0  0  0
 34 57  1  0  0  0  0
 34 58  1  0  0  0  0
 35 59  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68319978

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.56
10 -0.87
11 -0.62
12 0.03
13 0.28
14 0.54
15 0.28
16 0.28
17 0.28
18 0.11
19 0.04
2 -0.68
20 0.23
21 0.41
22 0.43
23 0.18
24 -0.33
25 0.47
26 -0.15
27 0.66
28 -0.15
3 -0.68
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 0.28
4 -0.68
42 0.4
43 0.4
44 0.15
46 0.4
49 0.4
5 -0.43
50 0.15
51 0.27
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
6 -0.57
7 0.05
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 1 acceptor
1 10 cation
1 10 donor
1 12 cation
1 12 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
3 7 8 19 cation
3 7 9 18 cation
3 9 11 25 cation
5 1 13 14 15 16 rings
5 12 24 26 28 29 rings
5 7 8 18 19 20 rings
6 28 29 30 31 32 33 rings
6 9 11 18 20 21 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
04127AEA00000001

> <PUBCHEM_MMFF94_ENERGY>
71.7825

> <PUBCHEM_FEATURE_SELFOVERLAP>
102.204

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 18337674122969929447
10319688 67 17775021055173279433
10622 236 18190169264440256998
10939801 23 18124314072125019910
11331351 85 17968662597376478684
11443803 9 17273971347491475557
11497681 19 18261108600498992022
117089 54 17827083119100507651
12422481 6 18272647914412998318
12616971 3 17967258580798303396
12788726 201 18123771991507282397
13540713 5 18189068649085007581
1361 4 18336542807246489478
14068700 675 18192709175207825847
14150023 24 18124033434862669361
14211702 104 18410572894937347910
14866123 147 18412831296489936771
15320294 125 18189058603504284733
15361156 5 17967825903671581286
15439362 3 17616815428172868093
15728490 83 18261115209468295243
16110190 28 18337671914781232571
21814621 53 17917704687457151314
23522609 53 17970090965669797620
23559900 14 18267288997501889045
244849 19 16916247497328312692
24771293 8 18114747140106838796
312425 54 18270955757364086528
3383291 50 18413671327679282115
4073 2 18273213089027012026
484985 159 18409447003846903471
5028188 123 18340221752110455860
5104073 3 18271800221012305688
5326457 24 18408600370971304290
563151 248 18335713689167513025
6009941 240 18059856121558197024
6058803 2 18117857700981796901
6691757 9 18272656714985402441
7970288 3 18262513835397769886
9961470 85 18126575522398403511

> <PUBCHEM_SHAPE_MULTIPOLES>
655.18
18.6
5.42
1.65
21.43
5.26
-0.08
4.6
-7.22
-11.18
-0.63
0.24
-1.28
-3.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
1428.906

> <PUBCHEM_SHAPE_VOLUME>
351.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$