62798996
  -OEChem-05062423323D

 43 44  0     1  0  0  0  0  0999 V2000
   -4.2650    1.3435   -0.8457 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745    1.1250    1.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532    2.2079   -0.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975   -3.0914    0.3211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298    1.0256    0.7162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758   -1.8119   -0.1449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8631   -1.4312    0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624   -0.7491   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309   -0.2263    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -3.7829   -0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431   -0.2983    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535   -0.2064   -1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150    0.6950    0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251    0.7872   -1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    1.2378   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192   -5.1127   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162   -0.2557   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193    1.9290    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980    3.3865    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170    0.5184    3.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    2.7098   -1.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -1.9827   -1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643   -2.2743    0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5183   -1.2355    1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353   -3.6843    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845   -3.9788   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518   -3.1852   -1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853   -0.7572    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319   -0.5472   -2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984    1.1624   -2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732   -4.9707    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402   -5.7757    0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993   -5.6188   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1988   -1.1099   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190    3.9154   -0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8046    3.7899    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581    3.6031    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368    0.9817    3.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -0.5522    3.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    0.7233    3.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8758    1.9304   -2.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    3.2066   -2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720    3.4723   -1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  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 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  2  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  9  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 17  2  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 10 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 34  1  0  0  0  0
 18 19  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>
62798996

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 0.27
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 0.08
17 -0.11
18 0.2
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 0.05

> <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 9 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>
1

> <PUBCHEM_CONFORMER_ID>
03BE3C9400000001

> <PUBCHEM_MMFF94_ENERGY>
51.6171

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.526

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17839783474721605515
10498660 4 18411142467582555773
10764073 3 17188941568421948466
11582403 64 16412057721886434330
11640471 11 17677612136490605796
11725454 13 16843289502251684186
12160290 23 17770498951883175003
12788726 201 17684643620835445434
13009979 54 17539943480300387770
13132413 78 17620201931404513318
13134695 92 17410759277323394587
13294875 104 18058163934381678370
13583140 156 17557703857448503640
13681431 1 17767417785378983527
13965767 371 17822015246621815693
14713325 29 16958788757527126062
14955137 171 17120311135327892899
17980427 23 16624869056678387891
192875 21 18263622066162298765
20510252 161 18194699269905572109
20671657 1 18049455742529318229
20715895 44 17462820127230307941
21330990 113 17978217271874910626
21427221 339 17895462670559421616
21524375 3 18130788966576948359
22149856 69 18412830158708420161
23419403 2 17260718786857564762
23557571 272 17410493607847445456
23558518 356 18194122903033721323
23559900 14 18339073775185013271
23598288 3 17827632865933453674
23598294 1 17904203972472695043
621550 5 16475476650902290498
7364860 26 18055344748119317219
81228 2 17480863451516339587
9981440 41 18409449210821491681

> <PUBCHEM_SHAPE_MULTIPOLES>
414.32
6.23
4.88
1.9
6.17
5.7
1.03
-5.12
-0.63
-3.75
-1.46
-2.14
-1.22
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
844.687

> <PUBCHEM_SHAPE_VOLUME>
245.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$