445068
  -OEChem-04252414083D

 68 72  0     1  0  0  0  0  0999 V2000
   -4.5320    2.7911    2.5169 S   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4862   -0.7032    2.9358 S   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4069   -3.6701   -2.2198 P   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6077   -2.0419   -1.1413 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.3586   -0.4847   -0.8744 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577    0.3780   -3.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066   -0.5159   -1.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8883    0.3069    1.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4352   -2.4824   -1.7075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294   -1.1337   -0.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729   -3.4023   -1.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630    0.6574    1.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -4.9950   -1.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826   -3.7722   -3.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697    4.2495   -2.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7821   -2.5123   -0.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976   -1.3748   -2.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637   -0.8457    0.9587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015    2.8955    0.4064 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867    2.2121    1.3098 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468    3.3429   -0.6211 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410   -0.8508    3.2067 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1085    4.3548   -2.2832 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983   -2.3999    4.7741 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569    4.3660   -2.4163 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644   -0.9288   -2.6483 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6079   -1.0694   -1.3370 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4121   -1.0431   -2.2054 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6970   -0.3241   -0.3766 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9150   -2.4808   -2.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124    2.4195    1.7907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6483    1.5525    1.9481 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8954   -0.4832    1.9559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1929    1.6783    2.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751    0.3157    2.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701    2.9334    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726    3.2384   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -1.9204    1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297   -0.2966    1.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040   -1.6525    0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400    3.9873   -1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -2.4681    2.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -1.8639    3.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    4.0366   -1.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728   -1.6561   -3.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -2.1304   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346   -0.4439   -2.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    0.7458   -0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9832   -2.9363   -3.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956   -3.0991   -1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709    3.2988    2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110    1.3804    3.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545   -0.8737    2.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    0.4359   -4.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842   -0.5641   -0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932    3.2256    0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    1.9408    1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999   -2.3335    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471   -2.4346    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1417   -2.1184    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    3.1091   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -3.3061    2.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926   -4.9982   -0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5111   -2.0198    5.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139   -3.1864    5.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636    4.8782   -3.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540    4.1065   -2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5652   -2.9752   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  2  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 26  1  0  0  0  0
  6 54  1  0  0  0  0
  7 27  1  0  0  0  0
  7 55  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 30  1  0  0  0  0
 10 40  1  0  0  0  0
 12 39  2  0  0  0  0
 13 63  1  0  0  0  0
 15 41  2  0  0  0  0
 16 68  1  0  0  0  0
 18 29  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 31  1  0  0  0  0
 19 37  1  0  0  0  0
 19 56  1  0  0  0  0
 20 32  1  0  0  0  0
 20 36  1  0  0  0  0
 20 57  1  0  0  0  0
 21 36  1  0  0  0  0
 21 44  1  0  0  0  0
 21 61  1  0  0  0  0
 22 39  1  0  0  0  0
 22 43  2  0  0  0  0
 23 41  1  0  0  0  0
 23 44  2  0  0  0  0
 24 43  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 44  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  1  0  0  0  0
 27 46  1  0  0  0  0
 28 30  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 33 35  1  0  0  0  0
 33 40  1  0  0  0  0
 33 53  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  2  0  0  0  0
 37 41  1  0  0  0  0
 38 42  2  0  0  0  0
 38 58  1  0  0  0  0
 40 59  1  0  0  0  0
 40 60  1  0  0  0  0
 42 43  1  0  0  0  0
 42 62  1  0  0  0  0
M  CHG  2   1  -1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
445068

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
57
1 -0.95
10 -0.55
11 -0.54
12 -0.57
13 -0.77
14 -0.7
15 -0.57
16 -0.77
17 -0.7
18 -0.47
19 -0.87
2 -0.95
20 -0.87
21 -0.55
22 -0.66
23 -0.66
24 -0.85
25 -0.85
26 0.28
27 0.28
28 0.28
29 0.58
3 1.51
30 0.28
31 0.51
32 0.65
33 0.42
34 -0.19
35 -0.19
36 0.2
37 0.11
38 -0.04
39 0.84
4 1.51
40 0.28
41 0.77
42 -0.14
43 0.49
44 0.55
5 -0.56
54 0.4
55 0.4
56 0.4
57 0.4
58 0.15
6 -0.68
61 0.4
62 0.15
63 0.5
64 0.4
65 0.4
66 0.4
67 0.4
68 0.5
7 -0.68
8 -0.56
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
26
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 19 cation
1 19 donor
1 20 cation
1 20 donor
1 21 donor
1 22 donor
1 23 donor
1 24 donor
1 25 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
5 5 26 27 28 29 rings
6 18 22 38 39 42 43 rings
6 19 20 31 32 36 37 rings
6 21 23 36 37 41 44 rings
6 8 31 32 33 34 35 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
27

> <PUBCHEM_CONFORMER_ID>
0006CA8C00000001

> <PUBCHEM_MMFF94_ENERGY>
93.5434

> <PUBCHEM_FEATURE_SELFOVERLAP>
132.309

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 17462891736718763828
11093857 51 17914080649596964093
11421498 54 17170148913185361944
11513181 2 17557182572207826677
12156800 1 18123161555467080452
12160290 23 18120936096936215881
12633046 712 17530971298082621411
133893 2 18048042053848790865
19319366 153 17098660887624352720
20600515 1 17841958300179365055
20764821 26 17772466789960010682
23598288 3 17824827741219108313
238918 7 14430211802876337176
27425 322 13567612112613617717
3380486 77 18265309833543104483
35225 105 17904195936704571244
463206 1 17482588525304461701
469060 322 18268710511549539845
550186 83 17900574231502639433
57527306 92 17974890329439297134

> <PUBCHEM_SHAPE_MULTIPOLES>
804.75
7.75
6.5
4.77
1.41
1.73
-2.51
-0.6
-4.33
3.24
7.14
-2.82
-2.31
-2.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1672.94

> <PUBCHEM_SHAPE_VOLUME>
460.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$