70363492
  -OEChem-04192421163D

 32 33  0     1  0  0  0  0  0999 V2000
   -0.5332    0.5661    1.7215 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741    0.2060   -2.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816    0.1675    1.4783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557    2.3787    0.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -2.7889   -0.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9052   -2.9247    0.8640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596   -0.8232   -0.3557 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -0.3750    0.9203 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8255    0.4584    0.1087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1725   -0.9337   -0.4775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7769    0.1596    0.4122 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0699   -0.0490   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999    0.1258    0.1362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0945    1.4297   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151   -2.3096    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018    1.1171   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791    3.5953   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -1.1939    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817    1.5408    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518   -0.8259   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836   -0.1865    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711   -0.8920   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8224    1.1998   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977    1.8456   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015    2.1344   -0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733    1.1192   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1685    0.8706   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7255   -0.0658    1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407   -3.6913   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091    4.2828    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7170    3.4170   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785    4.0519   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70363492

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.45
10 0.36
11 0.23
12 0.58
13 0.28
14 0.28
15 0.66
17 0.28
2 -0.57
28 0.4
29 0.5
3 -0.68
4 -0.56
5 -0.65
6 -0.57
7 -0.59
8 0.44
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 5 6 15 anion
4 7 8 9 12 rings
7 1 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0431A96400000001

> <PUBCHEM_MMFF94_ENERGY>
41.2827

> <PUBCHEM_FEATURE_SELFOVERLAP>
49.701

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17904769873384828231
11725454 13 17056638614162583000
11833330 49 18265606757664553601
12138202 97 18131637759451643748
12173636 292 18410566310287642396
12186901 62 17987253268869345476
12423570 1 15260810863477423771
12491281 212 18260268546986048656
12500047 106 18340769248069418474
12788726 201 18262518229037985371
13380537 58 18338246985005489991
13583140 156 17845637245111817946
14178000 22 18267010670424755665
14614273 12 18201453492362337799
14817 1 11873208778168483579
15852999 172 17987801791558049564
15906896 17 18187097151911267483
16945 1 18339919415290281218
18186145 218 17914346675228553473
18534176 82 18202566193591930757
19765921 60 17842830041222740969
20511035 2 17827100427627727659
20600515 1 17767143251127334631
20711985 344 18339352084697220891
21061003 4 16557922280138201890
21524375 3 18197772211463210493
22112679 90 17905073652021134007
23402539 116 18341600556095666799
23419403 2 13179028502651208654
23493267 7 18272376356341070200
23557571 272 18129678506956124700
23559900 14 17988081089862079826
23598291 2 18113049446502002434
25 1 17702105759570146769
2748010 2 18051718571602605067
305870 269 18120373146987769881
6049 1 17632019775086297160
68419 9 17752233778859572654
6992083 37 17967245382352629478
7364860 26 17474106501813018929
81228 2 18126027046437069515
84936 182 17624691258913958609

> <PUBCHEM_SHAPE_MULTIPOLES>
319.37
5.42
3.12
1.44
4.57
0.13
0.09
-3.58
-0.01
-4.74
0.13
0.61
-0.06
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
645.037

> <PUBCHEM_SHAPE_VOLUME>
189.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$