62797061
  -OEChem-04262418053D

 43 44  0     1  0  0  0  0  0999 V2000
   -2.0630    1.3930    1.4890 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244    0.9508    1.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4018    2.2026   -0.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934   -3.0121    0.2067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376    0.0385   -0.2310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -1.6768   -0.0999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7184   -1.3218    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200   -0.6514   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908   -3.6399   -1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714   -0.0506    0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   -0.3203    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100   -0.0239   -1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356    0.6380    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126    0.9346   -1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    1.2656   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491   -5.0241   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962    1.3411   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737    2.2200    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9912    1.6766   -1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642    0.2634    2.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299    2.7965   -1.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   -1.7491   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628   -2.1286    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686   -1.2632    1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   -3.6018    0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161   -3.7414   -1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882   -3.0453   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493   -0.8418    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -0.2711   -2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023    1.3805   -2.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842   -4.9760   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816   -5.6830   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159   -5.4814   -1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4622    3.2740    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6265    1.6656   -2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8036    0.9479   -1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4063    2.6687   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810    0.6377    3.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416   -0.8132    2.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7644    0.4900    3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071    2.0569   -2.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    3.3606   -2.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3527    3.5168   -1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62797061

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 0.2
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 0.08
17 0.05
18 -0.11
19 0.18
2 -0.36
20 0.28
21 0.28
25 0.36
28 0.15
29 0.15
3 -0.36
30 0.15
34 0.15
4 -0.9
5 -0.57
6 0.41
7 0.18
8 -0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 acceptor
5 1 5 10 17 18 rings
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03BE350500000001

> <PUBCHEM_MMFF94_ENERGY>
51.9739

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.526

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17696518213328851987
10498660 4 18411146861202308581
11640471 11 17896321492045713200
11725454 13 16700302391704949570
12160290 23 17771345567262426195
12788726 201 17830167274663787178
12892183 10 16443069421815786145
13132413 78 17477507308199149414
13134695 92 17695345876373059975
13294875 104 18059296435711355170
13681431 1 17695365680325051623
13965767 371 17894639110601681669
14955137 171 16977892502209945939
14957384 54 18187646959170226420
16752209 62 18195802088347364939
18981168 100 18046659778917353497
20715895 44 17535165784672147773
22149856 69 18341620288114343761
23419403 2 17404276531070128486
23557571 272 17340409620091183648
23559900 14 18339641123026800723
23598288 3 18044934825119498570
23598291 2 17823687754289156354
238 59 15266776745087818856
474 4 18335421210637894961
621550 5 16333614353609292338
7364860 26 17984417443392034995
81228 2 17482557790292079819
9981440 41 18411420626548452627

> <PUBCHEM_SHAPE_MULTIPOLES>
414.32
6.86
4.43
2.05
7.04
6.92
0.92
-6.94
-0.95
-3.33
-2.18
-1.88
-1.09
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
844.806

> <PUBCHEM_SHAPE_VOLUME>
244.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$